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CommitStatusSummaryAuthorCommit Message
c5411e0 (0)OKManual generation works fine.Ole SchüttDocker: Migrate ssmp test to CMake
3ae08ec (-1)Ole SchüttDocker: Add libxsmm and spglib to Ubuntu based tests
ee725ff (-2)OKManual generation works fine.Hans Pabstdbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413)
be1f588 (-3)OKManual generation works fine.Hans Pabstabc_contract_xsmm code cleanup and comments
f30e229 (-4)Ole SchüttDocker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake
1bee5d4 (-5)Matthias KrackAdd -ld_classic linker flag only for Darwin arm64
9843133 (-6)OKManual generation works fine.Matthias KrackAdd -ld_classic linker flag for Darwin-arm64
3e3454a (-7)Matthias KrackStay with gcc version 13 for the time being
3b1562d (-8)Matthias KrackOpenBLAS 0.3.26 -> 0.3.27
1425fcd (-9)OKManual generation works fine.Frederick SteinPW: Push FFT normalization downstream
2547ecc (-10)Frederick SteinPW: Use constants to pass FFT direction
e14b23f (-11)Frederick SteinPW: Drop non-cartesian communicator in favor of the cartesian one
1295dfb (-12)Frederick SteinMerge pw_grid_create and pw_grid_setup
20da4d9 (-13)OKManual generation works fine.dependabot[bot]Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit
a98737d (-14)dependabot[bot]Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit
e39d237 (-15)Hans Pabst* Removed reductions determining buffer-sizes and removed initial allocation at call-side - Determining any maximum buffer-size at call-side removed. - Allocation at call-side removed.
9381559 (-16)Hans Pabst* Allocate work buffers internal to abc_contract_xsmm - Determining any maximum buffer-size at call-side can be removed later - Allocation at call-side can be removed later
ba355aa (-17)Hans Pabst* Internalize allocation in abc_contract_xsmm - Deallocate ccp_buffer and cpp_buffer in principle (ALLOCATABLEs are deallocated when scope of declaration is left). - Code/format cleanup. * TODO - Adjust abc_contract_xsmm to always follow an optimal contraction flow (independent of buffer size). - Investigate abc_contract_xsmm to optionally write final result right away (flexible stride). - Investigate combining abc_contract_xsmm and abc_contract.
f937018 (-18)Ole SchüttDocker: Upgrade CMake test to Ubuntu 24.04
374b731 (-19)OKManual generation works fine.Ole SchüttDocker: Migrate minimal test to CMake
1aa8b44 (-20)Ole SchüttFix version in CMakeLists.txt
db03bd3 (-21)Ole SchüttDocker: Migrate GCC tests to CMake
b1f098b (-22)OKManual generation works fine.Ole SchüttFix conventions after upgrade to GCC 13
aeba166 (-23)OKManual generation works fine.Hans PabstOptimal contraction flow in ab_contract
4b87d2f (-24)Mia SchambeckFix small typo in spectral function code
2a57904 (-25)Ole SchüttFix doxygen build
95a2470 (-26)Hans PabstReduced intermediate/temporary memory consumption of abc_contract
908860e (-27)OKManual generation works fine.Hans PabstFixed leading dimensions of #3380 in BLAS based code-path (#3388)
fef33bd (-28)Ole SchüttDocker: Fix i386 test
41b088e (-29)OKManual generation works fine.Ole SchüttDashboard: Add test for GCC 13
7137784 (-30)Ole SchüttRegtesting: Handle unparsable results
4dbdcdf (-31)Ole Schüttprecommit: Upgrade to Ubuntu 24.04
2872709 (-32)Ole SchüttDocker: Upgrade to Ubuntu 24.04
3add494 (-33)OKManual generation works fine.Mathieu Taillefumier[PWDFT] SIRIUS returns -T S for the entropic term
b92d9c7 (-34)Hans PabstRevised tensor contractions (#3380)
db3ef62 (-35)OKManual generation works fine.Juerg HutterCheck for not supported stress tensor in TDDFT (#3377)
25edd69 (-36)Hans PabstDBM: OpenCL implementation (#3375)
17d3be3 (-37)Hans PabstExtra argument about number of repetitions of a kernel
6a2e663 (-38)OKManual generation works fine.Cristian LeAdd Badges!
9dbea54 (-39)Logan WardIntroduce SETPOSFILE as a command in cp2k_shell
613b5c7 (-40)marcellaEMD: output (#3373)
cd0efa8 (-41)IlyaFedRemove regtest for print Wannier and Cube in LOW SPIN ROKS
f75843a (-42)IlyaFedSet CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method
94519a5 (-43)IlyaFedFixed an error in the output of MO for ROKS
34ef472 (-44)OKManual generation works fine.Hans PabstAccept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90
632bbc2 (-45)Juerg HutterHFXLR using erfx/x potential (#3370)
ccc2433 (-46)OKManual generation works fine.Cristian LeSynchronize with Fedora downstream
7a36141 (-47)Ole SchüttToolchain: Verify checksum of DeePMD tar-ball
b279b6b (-48)OKManual generation works fine.Matthias KrackIntel oneapi-hpckit 2023.2.1 -> 2024.0.1
b75b835 (-49)Andrey SinyavskiyTODO comment
df33e8b (-50)Andrey Sinyavskiypretty
b813477 (-51)Andrey SinyavskiyTwo new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads
adfb00c (-52)Hans PabstSlightly revised build_3c_integrals (#3360)
1f285aa (-53)OKManual generation works fine.Hans PabstBetter leverage mathconstants module (#3359)
b195825 (-54)OKManual generation works fine.Frederick SteinMP2: Fix block size
e7e05ae (-55)OKManual generation works fine.Mia SchambeckAdd option to export GW spectral function only for specific levels
fc01726 (-56)dependabot[bot]Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit
1a29073 (-57)OKManual generation works fine.marcellaE-field restart and output (#3354)
e5fdd81 (-58)OKManual generation works fine.Frederick SteinAS: Add truncated Coulomb potential
0f64430 (-59)Frederick SteinAS: Perform second contraction step with FM instead of DBCSR
b977e33 (-60)OKManual generation works fine.Andreas KnüpferFix format in benchmark input file
10d5862 (-61)OKManual generation works fine.Ole SchüttManual: Add support for youtube videos
0c0c0a7 (-62)Matthias KrackUpdate arch files
1b0cf29 (-63)Matthias KrackRemove false warning
2ed94b8 (-64)OKManual generation works fine.Frederick SteinRemove BROYDEN_MIXING_NEW option (#3346)
3204c26 (-65)OKManual generation works fine.Matthias KrackSync pseudopotential database files with cp2k-data repository
f529a54 (-66)OKManual generation works fine.Matthias KrackFix logic
bfb26d4 (-67)Matthias KrackCheck first if file exists
58e3e09 (-68)OKManual generation works fine.Cristian Lefedora: Optimize builds (#3268)
30f14bb (-69)Matthias KrackUpdate arch files
d886f95 (-70)Matthias KrackHDF5 rollback to version 1.14.2
e659f8d (-71)Matthias KrackUpdate Darwin arch file for HDF5
1fff5d3 (-72)Matthias KrackAdd libsz only if available
d9129d6 (-73)Matthias KrackHDF5 1.14.2 -> 1.14.3; use cmake
18d5567 (-74)Cristian LeUpdate spack spglib
bc51660 (-75)Cristian LeUse upstream spglib interface
e73a9c7 (-76)BelizSertcanImprove element comparison in reftraj
7e88900 (-77)Rocco MeliUpgrade to DLA-Future 0.4.0
0de0cc2 (-78)OKManual generation works fine.Matthias KrackChange build type for spglib from Release to RelWithDebInfo
a9c8be5 (-79)Matthias KrackCMake 3.28.1 -> 3.29.0
330c21a (-80)Mia SchambeckFix spectral function for evGW0
e998838 (-81)Taillefumier Mathieu[PWDFT] Print the free energy (#3336)
f7c1873 (-82)OKManual generation works fine.Max GramlBSE: Fix conventions
e3caab8 (-83)OKManual generation works fine.Ole SchüttAdjust 5 regtests
05e7fda (-84)Max GramlAdd methods section for Bethe-Salpeter
719f941 (-85)Mathieu Taillefumier[cmake] Fix a typo
ffcbeb7 (-86)OKManual generation works fine.dependabot[bot]Bump black from 23.11.0 to 24.3.0 in /tools/precommit
0cb0118 (-87)Matthias KrackDrop spglib in gcc8 test
c107214 (-88)Matthias KrackDisable SPGLIB tests
2b5f929 (-89)Matthias KrackSPGLIB 1.16.2 -> 2.3.1
aa4adac (-90)OKManual generation works fine.Hans PabstDBM: introduced OpenCL support (#3321)
b59d163 (-91)Hans PabstLegacy build_dbcsr cleanup (#3319)
ae6dcbd (-92)OKManual generation works fine.Juerg HutterTDDFT State Following (#3320)
14aa9ca (-93)OKManual generation works fine.Alfio LazzaroUpdate DBCSR
4b070db (-94)Hans PabstOffload: support OpenCL
5f6c7e9 (-95)OKManual generation works fine.Matthias KrackTiled-MM v2.2 -> v2.3
cebb65e (-96)Matthias KrackOpenBLAS 0.3.25 -> 0.3.26
5975982 (-97)Matthias KrackUpdate arch file (disentangle spla and sirius build)
21952e7 (-98)Matthias KrackUpdate arch file (disentangle spla and sirius build)
52048db (-99)Matthias KrackUpdate arch file (disentangle spla and sirius build)
9f42ed8 (-100)Matthias KrackUpdate arch file (disentangle spla and sirius build)
13b5917 (-101)Matthias KrackUpdate arch file (disentangle spla and sirius build)
ded7274 (-102)OKManual generation works fine.Hans PabstDBM: introduced command line options for miniapp and adjusted some code format
990486a (-103)OKManual generation works fine.Ole SchüttFix deadlock in build_core_ppnl
2814a74 (-104)Ole SchüttBSE: Fix conventions
183cd10 (-105)OKManual generation works fine.Ole SchüttDisable ELPA for tests/QS/regtest-almo-2/ion-pair.inp
6a30819 (-106)Max GramlBethe Salpeter equation for molecules (#3308)
cdee4f2 (-107)Matthias KrackInclude SpLA lib explicitly
8976884 (-108)Juerg HutterRemove auto basis option for ADMM (#3307)
2204749 (-109)OKManual generation works fine.marcellabug fix in reading a repeated input keyword (#3304)
dca71f4 (-110)OKManual generation works fine.Juerg HutterImprove TDDFPT output for MD and state following (#3302)
0833382 (-111)OKManual generation works fine.marcellaprojection on reference in RTP (#3298)
dd7ddc2 (-112)OKManual generation works fine.Juerg HutterBug fix tapering function for HFX LR (#3300)
8b9dca2 (-113)Andre Borrforsfixed typo in density print key
9dbc35b (-114)BelizSertcanoption to change the unit of HFXLR cutoff radius (#3295)
38a20dc (-115)OKManual generation works fine.Ole SchüttRename reference Graml2023 to Graml2024
7c94dfa (-116)André Nyberg Borrforsrestructure E_DENSITY_CUBE printing procedure and default behavior (#3289)
5d0137b (-117)FAILEDSphinx build failedHans PabstFixed some typos in code comments and abort messages
17b9f55 (-118)Hans PabstMake use of SIMD directives
b664c11 (-119)Hans PabstVarious smaller fixes or improvements
39d9274 (-120)JWilhelmupdate reference Graml2023
de63a46 (-121)JWilhelmAdjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points
622040b (-122)JWilhelmuse k <-> -k symmetry to reduce k-points for GW DOS and LDOS
b765ff6 (-123)Hans PabstAvoid invariant hash-calculation.
904d571 (-124)OKManual generation works fine.Juerg HutterPrimitives for MinBas expansion can be set in input (#3288)
45cb7bc (-125)OKManual generation works fine.Andre Borrforsadd option to ignore core charge when printing density cube
613b517 (-126)OKManual generation works fine.Ole SchüttManual: Update description of xc section
39e565f (-127)Ole SchüttManual: Set TOC maxdepth=2 in subfolder indexes
a608be7 (-128)Ole SchüttStabilize tests/QS/regtest-almo-2/ion-pair.inp
1242c8f (-129)Ole SchüttIncrease ScaLAPACK default block size to 64
5417965 (-130)OKManual generation works fine.Ole SchüttFist: Fix segfault for systems without dihedrals
0f47048 (-131)Ole SchüttManual: Create folder for Optical Spectroscopy
143fc55 (-132)Ole Schütt Manual: Create folder for Hartree-Fock Exchange
4c9fa10 (-133)Ole SchüttManual: Add placeholder page for Delta SCF method
5fc55b2 (-134)Ole SchüttManual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton)
88f4f8a (-135)Ole SchüttManual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton)
091ac2d (-136)Ole SchüttManual: Create folder for X-Ray Spectroscopy
9fa292d (-137)OKManual generation works fine.Juerg HutterStop calculation if nl-vdW functionals are requested for Energy Correction (#3278)
47690d8 (-138)OKManual generation works fine.Juerg HutterUncontracted basis option for HFXSR (#3276)
d3f223a (-139)OKManual generation works fine.Matthias Krackcp2k -> cp2k_shell
3c67c05 (-140)Matthias KrackNew ASE config file syntax and default name
5657867 (-141)Juerg HutterTDA Kernel methods (#3273)
7d0f9bf (-142)OKManual generation works fine.Rocco MeliUse computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270)
41a4030 (-143)OKManual generation works fine.Frederick SteinFix conventions (#3272)
728ff8f (-144)OKManual generation works fine.Matthias KrackLine length shortened
ac3fa93 (-145)Matthias KrackCode simplified and hint added
7eeddba (-146)OKManual generation works fine.Frederick SteinFix branches to calculate dot products of grids
aae5287 (-147)Frederick SteinConvert implicit type conversions to explicit ones Prevents bugs with the Intel compiler on several threads
c91d761 (-148)Frederick SteinMake poisson solver more flexible regarding auxiliary densities similar to what was already available
89c9722 (-149)Frederick SteinFix GPU build
7da0ce1 (-150)Frederick SteinRemove pw_transfer in favor of an interface
5b5dd0e (-151)Frederick SteinRemove REALSPACE and RECIPROCALSPACE
3ee6439 (-152)Frederick SteinRemove REALDATA3D
383c4fa (-153)Frederick SteinConvert all C1D grids
8bd29a5 (-154)Frederick SteinRedirect intermediate routines to the new ones, Convert R1D and C3D entirely
29fe219 (-155)Frederick SteinAdd new pw types, adjust different interfaces
9ca7d5e (-156)Cristian LeAdd Fedora packaging via packit
ac0226e (-157)OKManual generation works fine.Juerg HutterGe-At MOLOPT UZH basis sets update (#3266)
e2c8b65 (-158)Mathieu Taillefumier[SIRIUS] fix invalid memory access
99544d1 (-159)OKManual generation works fine.Juerg HutterCurrent (#3264)
38c209c (-160)OKManual generation works fine.Juerg HutterUpdate README.md
14e4311 (-161)OKManual generation works fine.Andre Borrforsadded print key for RTP/EMD energy components
5b318d8 (-162)Taillefumier MathieuFix uninitialized variable (#3261)
26e5994 (-163)OKManual generation works fine.Matthias KrackFix arch file (add HDF5 explicitly)
577b676 (-164)OKManual generation works fine.Matthias KrackRevert #3247
224389f (-165)Matthias KrackAdapt tolerances for testing
0f1b82f (-166)OKManual generation works fine.Rocco Melifix cmake relwithdebinfo build
94016fe (-167)Ole SchüttManual: Add links to RI-HFX page
8dc197e (-168)Ole SchüttDocker: Fix i-PI test
a1add34 (-169)Matthias KrackAccelerate slow tests; add debug tags in output
3fb1386 (-170)Matthias KrackInclude DeePMD into testing
1aa3ad7 (-171)OKManual generation works fine.Matthias KrackDrop testing of Sirius on Piz Daint (daint-gpu)
8d2419c (-172)OKManual generation works fine.Ole SchüttMPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug
b8aa4e1 (-173)abussyLow-scaling post-HF documentation
f924fb4 (-174)abussyFix minor RI-HFX forces bug
aa911b9 (-175)OKManual generation works fine.Juerg HutterEnable density matrix and KS matrix output in DFTB/xTB (#3240)
0e1ed63 (-176)Matthias KrackUpdate reference values
f016af2 (-177)Matthias KrackDo not change occupied MOs before printout
d90c47c (-178)abussyRI-HFX (incl. k-points) docs/tuto
d6c1e18 (-179)robinzybupdate CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition
3754164 (-180)OKManual generation works fine.Matthias KrackAdapt tolerance
bfded9a (-181)OKManual generation works fine.Ole SchüttToolchain: Add leak suppression for DeePMD
22538ec (-182)Matthias KrackPrint virtual orbital information with OT only after SCF convergence
d9ee689 (-183)abussyTDDFPT forces regtest update
0907a84 (-184)Matthias KrackUpdate reference values
3e3e97b (-185)Matthias KrackFix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT)
d6703fd (-186)OKManual generation works fine.abussyTighten TDDFPT force regtest input params
8394fc1 (-187)abussyUpdated ref values for HFX response forces
1f648ed (-188)Hsiaoyi Tsaifix overlap derivatives (#3225)
a32efcc (-189)OKManual generation works fine.Juerg HutterUpdate regtests (#3226)
bde1f30 (-190)abussyClarify RI-HFXk input
e1e5a3e (-191)OKManual generation works fine.Matthias KrackApply default indentation
6b6e172 (-192)Matthias KrackRevise file extensions, use template as test input
f76adae (-193)Matthias KrackIndent @-directives and set them upercase
233cc04 (-194)Juerg HutterBug fix screening in hfx_derivatives (#3221)
54edd9b (-195)OKManual generation works fine.Matthias KrackUpdate arch files for SIRIUS 7.5.2
dcfa1d5 (-196)Matthias KrackAdd test inputs for common 3-site water models
3b6314e (-197)Matthias KrackIntroduce @FFTYPE directive
141400e (-198)Matthias KrackRename folder data/Fist to data/forcefield_section
37739df (-199)Frederick SteinUpdate OpenMPI (#3216)
6e730ce (-200)Taillefumier MathieuPWDFT: Print the band gap and total energy
75a566c (-201)OKManual generation works fine.Ole SchüttManual: Add more links to placeholder pages
60be3d2 (-202)Ole SchüttManual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze)
e4dcdfe (-203)Ole SchüttManual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong)
34a199b (-204)Ole SchüttManual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong)
7b8daa9 (-205)Ole SchüttManual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy)
df7e584 (-206)Orion PoplawskiAllow setting CP2K_DATA_DIR
1f31a16 (-207)OKManual generation works fine.dependabot[bot]precommit: Bump jinja2 from 3.1.2 to 3.1.3
45e4a22 (-208)Futaki HadukiManual: Add DeePMD-kit documentation
d73a108 (-209)Matthias KrackHighlight section and keyword names with hyphens too
48d3695 (-210)OKManual generation works fine.abussyECP nuclear gradients
644f5a7 (-211)OKManual generation works fine.Sergey ChulkovExternal potential: Do not re-parse potential function at each grid-point
8485e0d (-212)OKManual generation works fine.Jan-Robert VogtTDDFT+SOC: Fix oscillator strength within length and velocity representation
9220113 (-213)Ole SchüttManual: Prepare for new GW / BSE page
9e76ba5 (-214)OKManual generation works fine.Ole SchüttDocker: Disable DeePMD for ARM64 test
96ef312 (-215)Ole SchüttSlight refactoring of deepmd_wrapper.F
e2aab9b (-216)Ole SchüttDocker: Use Python virtual env for ASE test
c5db040 (-217)OKManual generation works fine.abussyEnable compilation without deepmd (unused arguments)
38b08aa (-218)OKManual generation works fine.Juerg HutterBug fix for parallel runs: state following with ADDED_MOS (#3199)
969d126 (-219)Futaki HadukiAdd support for DeePMD
0904149 (-220)OKManual generation works fine.Ole SchüttIncrease development version after 2024.1 release
b4a17a5 (-221)Ole Schüttupdate to 2024
c078969 (-222)OKManual generation works fine.Ole SchüttManual: Touch up page names and titles
8a6106c (-223)Ole SchüttAdd missing initializer to post_scf_bandstructure_type
da658c2 (-224)Ole SchüttDocker: Add workaround for pika thread binding
94ac44b (-225)Ole SchüttRegtesting: Use --bind-to none by default
bf6c9a4 (-226)OKManual generation works fine.Jan WilhelmPrint LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction)
ad61d0f (-227)OKManual generation works fine.Matthias KrackUpdate benchmark input (suppress abort)
d8a4189 (-228)OKManual generation works fine.Rocco MeliDocker: Speedup Spack build
afdde75 (-229)Rocco Melicleanup old spack dockerfiles
fdb0e7a (-230)abussyClearer ECP gradient abort messages
7123f6c (-231)OKManual generation works fine.Matthias KrackOpenBLAS 0.3.24 -> 0.3.25
5e85b02 (-232)Matthias KrackCMake 3.27.6 -> 3.28.1
9dc6857 (-233)Ole SchüttAdd 2b6ea5 to .git-blame-ignore-revs
7614ada (-234)abussyFix simplified ADMM input
2b6ea54 (-235)OKManual generation works fine.Ole SchüttFormat all input files
fafc004 (-236)Ole Schüttprecommit: Add input file formatter
1523242 (-237)Ole SchüttRemove/Rename/Tweak spurious input files
f30fb4d (-238)Ole SchüttRemove abandoned Spack files
6ed950b (-239)Rocco MeliAdd experimental support for DLA-Future eigensolver
6157caa (-240)OKManual generation works fine.Matthias KrackRecover original warning text and add hint to abort text
acfada4 (-241)Matthias KrackPrint only a warning on SCF convergence failure when the run is terminated by an external request
4955cfc (-242)OKManual generation works fine.abussyPut libgrpp calls in OMP CRITICAL
0dfeee1 (-243)Ole SchüttDrop support for NDEBUG
49d8227 (-244)Taillefumier MathieuOffload: Add support for MI300 and unified memory
9ae2c5d (-245)Matthias KrackSwitch to latest LIBGRPP version
c75b508 (-246)OKManual generation works fine.Matthias KrackIgnore SCF convergence failure for H2O benchmark
459954f (-247)Matthias KrackFormat Quickstep H2O benchmark input files
c6730e7 (-248)OKManual generation works fine.Matthias KrackFix toolchain rebuild of libgrpp
53bf319 (-249)Matthias KrackUpdate Piz Daint arch files (add libgrpp)
939f964 (-250)Frederick SteinQMMM: Fix typos (#3166)
d9b93e4 (-251)abussyFix libgrpp coding convention dashboard
c39adb1 (-252)Andre Borrforssmall fix to printing E_DENSITY_CUBE%TOTAL_DENSITY
cddf796 (-253)Matthias KrackUpdate vim syntax file: include all alias names for keywords
d0d3542 (-254)Matthias KrackUpdate Darwin arch files (add libgrpp)
7d8e3fb (-255)OKManual generation works fine.Ole SchüttMC: Make code less depend on the order of input sections
472c987 (-256)Matthias KrackUpdate vim syntax file generation
47e8414 (-257)Ole SchüttDocker: Copy logs into artifacts after failure
530e040 (-258)abussyMinor cosmetic changes
9f05a6a (-259)Matthias KrackUpdate arch files: add libgrpp
f1c1858 (-260)Matthias KrackExclude libgrpp from gcc8 test
b7f057d (-261)OKManual generation works fine.Matthias KrackIgnore SCF convergence for the new ECP test inputs
5725017 (-262)Matthias KrackRelax SCF convergence threshold
6292a7e (-263)Matthias KrackUse the same EPS_SCF for inner and outer SCF loop
eb79250 (-264)Matthias KrackFix remaining issues missing in patch file
e430776 (-265)Matthias KrackAbort run by default on SCF convergence failure
2b286a5 (-266)abussyEnabling calculations with ECPs (libgrpp library)
03c4f52 (-267)OKManual generation works fine.Ole SchüttManual: Migrate howto:gemc from wiki
dfb5a55 (-268)Ole SchüttManual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan)
91d9325 (-269)Ole SchüttManual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn)
f1c8d85 (-270)Ole SchüttManual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn)
2c6bf11 (-271)Ole SchüttManual: Migrate howto:md from wiki
052fbbe (-272)Ole SchüttManual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze)
cf4b0cc (-273)Ole SchüttManual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey)
9ae14ba (-274)Ole SchüttManual: Add dummy page for QM/MM with Gromacs
66b6900 (-275)Ole SchüttManual: Add dummy page for NNP
668feff (-276)Ole SchüttManual: Add sub-directories to methods section
85135fe (-277)Ole SchüttDocker: Install dependencies for CMake test via Spack
f5d7817 (-278)OKManual generation works fine.Juerg HutterEnergy decomposition:wq (#3146)
b263019 (-279)OKManual generation works fine.Juerg HutterAdd time and function value output to IBO localization (#3142)
9aa0083 (-280)Ole SchüttManual: Add keyword mentions
5a98848 (-281)Ole SchüttRemove dependency on single-precision DBCSR matrices
05a2402 (-282)Juerg HutterBug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141)
ddec052 (-283)Ole SchüttAdjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp
845a3ae (-284)OKManual generation works fine.Juerg HutterInitial guess: skip atomic calculation for ghost atoms (#3136)
443e0b3 (-285)OKManual generation works fine.Ole SchüttDocker: Workaround Intel's expired key
6a339c0 (-286)Ole SchüttManual: Add default unit to keywords
d00e628 (-287)Ole SchüttManual: Fix code blocks
70cdbe9 (-288)Jan Wilhelmperiodic G0W0+SOC also for open-shell
0b3f9b5 (-289)Juerg HutterFix Convention Violations (#3133)
bbd14a5 (-290)OKManual generation works fine.Juerg HutterSGP Potential refactoring (#3129)
8529b7e (-291)Ole SchüttDBM: Avoid calling dgemm on zero-sized blocks
5966127 (-292)Jan Wilhelmopen-shell periodic GW (#3125)
71ab6ed (-293)Ole Schüttprecommit: Fix Python 3.6 incompatibility
662b2c6 (-294)OKManual generation works fine.Juerg HutterRemove debug code and CONTIGUOUS argument, update regtests (#3124)
183bfa0 (-295)OKManual generation works fine.Rocco MeliExplicitly initialize HIP/CUDA before MPI
65a7a05 (-296)Ole SchüttManual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci)
51cc14e (-297)Ole Schütt Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn)
602c0e3 (-298)Ole Schütt Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt)
79ab519 (-299)Ole SchüttManual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm)
641be0a (-300)Ole SchüttManual: Migrate howto:mp2 from wiki
4bf4354 (-301)Ole SchüttManula: Add precommit check for biblio refs
42e37ad (-302)Ole SchüttManual: Fix equation in cdft page
c3608e6 (-303)Juerg Hutter2nd/3rd functional derivatives for TDDFT forces: (#3122)
39fc2fe (-304)OKManual generation works fine.Ole SchüttManual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg)
3968f4c (-305)Ole SchüttManual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze)
5bd7b2d (-306)Ole SchüttManual: Enable some more MySt extensions
e1b64ec (-307)Juerg HutterADMM: input(short cuts) and output(write info to output) (#3118)
79e6028 (-308)OKManual generation works fine.Ilya FedorovAdd regtests for ROKS: MO_CUBES & LOCALIZE WANNIER
102fcf3 (-309)Ilya FedorovFix hardwired unit numbers
463e7a9 (-310)Ilya FedorovFix another auto-format error
4de6411 (-311)Ilya FedorovFixed several formatting errors
9d884ae (-312)Ilya FedorovFix Wannier localization when using LOW SPIN ROKS.
225305a (-313)OKManual generation works fine.Juerg HutterBug fix Mixed GPW/GAPW TDDFPT forces (#3116)
9e23118 (-314)Rocco MeliFix FFTW3 from MKL usage
77c1cb7 (-315)Juerg HutterTDDFPT GAPW forces: fix erroneous change (#3114)
eb5c80b (-316)OKManual generation works fine.Juerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3112)
8cac2ee (-317)Matthias KrackRelocate check to make it independent of the chosen print level
c074904 (-318)Juerg HutterTDDFPT forces for mixed GAPW/GPW (#3110)
4431302 (-319)Ole Schüttprecommit: Wrap Markdown lines after 100 characters
090ed75 (-320)Ole Schüttprecommit: Add mdformat-myst and upgrade package
e3caab9 (-321)OKManual generation works fine.Ole Schüttprecommit: Fix Dockerfile
bfa4778 (-322)Frederick SteinPW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106)
1df1199 (-323)OKManual generation works fine.Frederick SteinPW: Remove module pw/fast in favor of more generic copy routines (#3105)
ac71c10 (-324)OKManual generation works fine.Matthias KrackBuild plumed with all modules by default
14576fc (-325)BelizSertcancreate TDDFPT%LINRES section (#3101)
2f34a03 (-326)Juerg HutterAnother update of BASIS_MOLOPT_LnPP2 (#3102)
164be73 (-327)OKManual generation works fine.Juerg HutterCorrect LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100)
44ddd71 (-328)OKManual generation works fine.abussyKP-RI-HFX| minor communication optimization for large systems
c510cb5 (-329)Matthias KrackUpdate dashboard
a01af14 (-330)Matthias KrackRemove space after flag
b4f1a25 (-331)Matthias KrackUse legacy sed symtax and add library
5c4232f (-332)Matthias KrackSwitch test from MPICH to OpenMPI
1e070e5 (-333)OKManual generation works fine.Juerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3094)
f7981f7 (-334)Matthias KrackRemove SINGLE_PRECISION_MATRICES keyword
aecd330 (-335)OKManual generation works fine.Frederick SteinMPI: Specify imported routines and constants with MPI_F08
635f2d5 (-336)Frederick SteinMPI: Add wrapper to MPI_Comm_Get_Attr
1eb99f0 (-337)tsaihsiaoyifix SIRIUS scripts for different sed on Darwin
ac343fd (-338)Ole SchüttFix parsing of atom sites from CIF files
a1ef185 (-339)Rocco MeliAdd short intro to Spack to documentation
15d0661 (-340)OKManual generation works fine.Orion PoplawskiAllow setting CMAKE_INSTALL_Fortran_MODULES
ab8d590 (-341)Ole Schüttprecommit: Use Python venv
f866722 (-342)Ole SchüttFix Python 3.12 warnings
ecebeaa (-343)Ole SchüttAdjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp
2746553 (-344)OKManual generation works fine.Ole SchüttDocker: Remove old prod files
86d4301 (-345)Ole SchüttDocker: Add CI-trigger for docs
667ecb8 (-346)OKManual generation works fine.Guillaume Le BretonVG for EMD
b95f545 (-347)Frederick SteinActive space: Implement ERI calculation using half-transformed integrals (#3082)
4b4a740 (-348)Matthias KrackProduction docker files moved to new repository https://github.com/cp2k/cp2k-containers
2e9ae7a (-349)OKManual generation works fine.Taillefumier MathieuDocker files for spack stack
c03a135 (-350)Ole SchüttManual: Add special treatment for XC_FUNCTIONAL sections
73d5172 (-351)Ole SchüttManual: Remove doctrees and sources from artifacts
f4ae0b7 (-352)Orion PoplawskiAllow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name
61cc8ba (-353)OKManual generation works fine.Rocco MeliAllow usage of wrapper script when running regression tests with MPI
b3b72e1 (-354)Jan WilhelmLatex formulae in input description, remove 2 keywords
b1e573e (-355)dependabot[bot]Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit
ed1be9b (-356)OKManual generation works fine.Ole SchüttManual: Fix formatting of links
25c905a (-357)Ole SchüttManual: Fix github links for section descriptions
8b7388f (-358)Ole SchüttManual: Preserve timestamp of unchanged files
3302655 (-359)Taillefumier MathieuUse MKL implementation of fftw3 by default when mkl is found
01090eb (-360)OKManual generation works fine.Rocco MeliFix documentation for ELPA_FORCE_REDISTRIBUTE
9df73a8 (-361)Rocco MeliFix CMake test command message
03ec598 (-362)Ole SchuettDocker: Add trigger_path to cmake target
aa8cc80 (-363)OKManual generation works fine.Ole SchüttDocker: Add regtests to CMake test
b85a701 (-364)OKManual generation works fine.Rocco MeliFix MPI_F08 in CMake
d66e3bd (-365)OKManual generation works fine.Ole SchüttManual: Convert HTML tags to Markdown
8fbc8e1 (-366)Ole SchüttManual: Fix formatting of code blocks
9a01632 (-367)Ole SchüttManual: Enable MathJax
4e51c62 (-368)Ole SchüttManual: Remove html_entity_table and switch to UTF-8 encoding
73d2c19 (-369)Matthias KrackFix docs
f6f3144 (-370)Matthias KrackStabilise MD extrapolation tests 4 and 7
a7a5de3 (-371)Matthias KrackAdd description for CUDA
a3a2b52 (-372)Matthias KrackUpdate README.md
1a41a8b (-373)OKManual generation works fine.Matthias KrackAdd cross-links
520b3d2 (-374)Matthias KrackRemove apptainer script from check list
03e5f03 (-375)Matthias KrackUpdate README.md
ea9cb3f (-376)Matthias KrackDrop apptainer definition files
5be5e38 (-377)Matthias KrackUpdate README.md
c6c6fae (-378)Ole SchuettAdd two more commits to .git-blame-ignore-revs
9ea6229 (-379)Rocco MeliCreate .git-blame-ignore-revs
25e21fa (-380)Taillefumier Mathieu[cmake] fix issues when cp2k is build with spack
f45a645 (-381)Jan Wilhelmnew file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052)
305ec33 (-382)OKManual generation works fine.Matthias KrackFilter invalid combinations
d53834f (-383)OKManual generation works fine.abussyKP-RI-HFX| minor bug fix
715739a (-384)hforbertHelium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043)
54ae6c8 (-385)Matthias KrackFix line break
fa3fd87 (-386)Matthias KrackProduction docker files using CUDA and Intel
60a40e8 (-387)BelizSertcanLinres: Add solver convergence warning
152c9a1 (-388)JWilhelmfix: test G0W0 gap instead of DFT gap
34a6a20 (-389)JWilhelmlow-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step
80abb51 (-390)JWilhelmremove regtest on restart which is not supported any more
6b94574 (-391)OKManual generation works fine.Juerg HutterIBO localization update, bug fix in fm lapack routines (#3042)
d5cf19b (-392)Frederick SteinAccelerate calculation of ERIs for active space calculations (#3040)
cd93926 (-393)OKManual generation works fine.Matthias KrackRemove redundant package from list
0735bf4 (-394)OKManual generation works fine.Juerg HutterBug fix for TDDFT Triplet states with libxc functionals (#3032)
5db0f86 (-395)OKManual generation works fine.abussySpecify units in HFX%INTERACTION_POTENTIAL input
737e746 (-396)Ole SchuettRTP: Fix line truncation
a449e67 (-397)Matthias KrackFix quotes; install OpenMPI
d9436a0 (-398)Matthias KrackGenerate also production docker files for Intel
6a02f61 (-399)glb96fixing the core H for EMD
188e445 (-400)Guillaume Le BretonProjection for EMD
27cc8e4 (-401)OKManual generation works fine.Matthias KrackAdd missing package
53a226a (-402)OKManual generation works fine.Matthias KrackUpdate arch file
689583f (-403)Matthias KrackUse FFTW libary from homebrew
19fdd64 (-404)abussyFix Dashboard (PSI, Merlin)
1de2ab9 (-405)abussyRI-HFX| Some optimization
9a6ee7d (-406)OKManual generation works fine.Matthias KrackUpdate Darwin arch files
bc0d893 (-407)Juerg HutterED: updates (#3022)
1e516df (-408)OKManual generation works fine.abussyKP-RI-HFX| More optimization
5b73edf (-409)Matthias KrackTry update HDF5 1.12.0 -> 1.14.2
21eaee0 (-410)Juerg HutterBug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018)
cc008e2 (-411)Ole SchüttDocker: Upgrade to Mypy 1.5.1
b0315a0 (-412)Ole SchüttDashboard: Fix type annotations
7c90856 (-413)OKManual generation works fine.Ole SchuettAdd precommit check for spaces in multi-line strings
baebecf (-414)JWilhelmremove gw_types.F which is not needed any more
3c55af5 (-415)OKManual generation works fine.Juerg HutterBug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012)
fb5fecc (-416)Juerg HutterTDDFPT GAPW (#3011)
fc165b5 (-417)Taillefumier Mathieu[cmake] More modern ways to use cmake (partially)
e4f5572 (-418)OKManual generation works fine.glb96Update WFN_MIX and RTP
263bc55 (-419)Matthias KrackConsider move of do_regtest.py for master
04dd428 (-420)OKManual generation works fine.Ole SchüttMove do_regtest.py into tests dir
c94756d (-421)OKManual generation works fine.abussyKP-RI-HFX| Minor performance optimization
ec59616 (-422)BelizSertcanHFX warning for KS sparsity (#3006)
2bd8311 (-423)OKManual generation works fine.Jan WilhelmAdd initializers to post_scf_bandstructure_types.F
dfc5650 (-424)OKManual generation works fine.Matthias KrackGCC 13.1.0 -> 13.2.0
8e56853 (-425)Beliz SertcanWarning message for shortcut and explicit XC functional usage (#3001)
15eace7 (-426)Matthias KrackCMake 3.26.3 -> 3.27.6
37c1559 (-427)Matthias KrackUpdate arch files
6a2264c (-428)OKManual generation works fine.Jan Wilhelmhigh-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC
6636911 (-429)OKManual generation works fine.Ole SchüttDocker: Make ASE test temp files available as artifacts
e26bbca (-430)abussyRI-HFX for K-points (with gradients and ADMM)
aacccca (-431)OKManual generation works fine.Ole SchüttDBM: Fix support for zero sized blocks
00bd377 (-432)OKManual generation works fine.Matthias KrackTry an increase of NUM_THREADS: 64 -> 128
b6ff973 (-433)Matthias KrackOpenBLAS 0.3.23 -> 0.3.24
7e52d8f (-434)OKManual generation works fine.Matthias KrackPLUMED 2.8.2 -> 2.9.0
b3b5e33 (-435)Orion PoplawskiHonor initial CMAKE_Fortran_FLAGS/FFLAGS
92e6ae6 (-436)Frederick SteinFix initialization issue with GCC8 and GCC9.3 (#2988)
0473348 (-437)OKManual generation works fine.Ole SchüttDocs: Add Github links
1e16acf (-438)Ole SchüttDocs: Outline methods section
40996b0 (-439)Ole SchüttDocs: Migrate howto:pao-ml from wiki
8e1ea28 (-440)Ole SchüttManual: Add keyword deprecation notices
96b3c5e (-441)Ole SchüttMD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword
113f45f (-442)OKManual generation works fine.Matthias KrackAdd missing initialisations detected by the Intel compiler
a7e2fa4 (-443)Matthias KrackFix conventions
e72bf4c (-444)Guillaume Le BretonDocumentations update and user-friendly prints (#2976)
0770867 (-445)Guillaume Le BretonAdd tests for RTP and especially for VG implementation (#2977)
c980ceb (-446)Frederick SteinFix TDDFPT restart (#2975)
e428996 (-447)OKManual generation works fine.Matthias KrackFix forces output with REFTRAJ
1f99e25 (-448)Tianxiang WangFix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated
de3ba62 (-449)Frederick SteinWorkaround missing findloc function if GCC8 is used (#2972)
3bcd6e6 (-450)OKManual generation works fine.Mia SchambeckFix crash when using GW without calculating the spec
a72b41a (-451)Matthias KrackSuppress convention
185b7b6 (-452)OKManual generation works fine.Ole SchüttDashboard: Add README
1788578 (-453)glb96Fix occ nbr
b75a783 (-454)OKManual generation works fine.Ole SchüttDashboard: Move weekly tests to the bottom
de3948f (-455)FX CoudertDarwin: libint2 requires -lstdc++ flag (#2966)
5cf5c9b (-456)OKManual generation works fine.Mia SchambeckAdd printing of spectral functions in GW codes
edf7f2f (-457)OKManual generation works fine.Matthias KrackAlso log the reading of wfn restart files (#2960)
f67586f (-458)OKManual generation works fine.Ole SchüttDocker: Avoid compiling cp2k twice
2e356e7 (-459)Ole SchüttDocker: Fix quoting of TESTOPTS
130ab16 (-460)Dr. Mathieu Taillefumier[fft backend] Fix an error when __MKL=0 but __FFTW3=1.
ad1d17f (-461)Ole SchüttDashboard: Reduce cadence of expensive tests
a647768 (-462)Matthias KrackFix target CPU for OpenBLAS build on AMD Zen
6aa93c4 (-463)Taillefumier Mathieu[cmake] Add cmake module for finding the cusolver library
26828f2 (-464)Ole SchüttFist: Add IMPROPERS keyword to CHARMM parser
ebc1004 (-465)Ole SchüttFist: Increase atom type length in missing parameter message
3f47a0c (-466)Matthias KrackFind HDF5 in system paths and prefer static libs (#2954)
c08aeba (-467)OKManual generation works fine.Matthias KrackAdd missing libraries
9ee5af4 (-468)Ole SchüttDocs: Add cross-references for sections
e49da1f (-469)Matthias KrackTurn HDF5 library to a general dependency
967ffb2 (-470)OKManual generation works fine.Stefano BattagliaFix compilation errors without HDF5 library (#2947)
0f474a8 (-471)OKManual generation works fine.Matthias KrackFix replication of Intel compiler flags
0a8eaf6 (-472)OKManual generation works fine.Frederick SteinUse routines in pw_methods for some standard grid operations (#2939)
cd366a4 (-473)Stefano BattagliaLong-range quantum computing (WF) in short-range DFT embedding (#2924)
ce4b592 (-474)Matthias KrackMake functional selection case insensitive
992aa92 (-475)Matthias KrackFix for Intel compiler (suppress OpenMP for loop)
73942e2 (-476)Matthias KrackFix for Intel compiler (suppress OpenMP for loop)
118b17c (-477)OKManual generation works fine.Juerg HutterGAPW_XC : TDDFT forces (#2940)
069eaf4 (-478)Juerg HutterGAPW TDDFPT more bug fixes (#2937)
5d7e5d7 (-479)Matthias KrackFix some INTENT attributes, remove unused variables
48569ea (-480)OKManual generation works fine.Matthias KrackSwitch to latest oneAPI HPC Toolkit version 2023.2.1
77ffc18 (-481)Matthias KrackMove flag for the selected Intel compiler to compiler command
b3253c9 (-482)Matthias KrackFix brackets (#2935)
1ba8f62 (-483)OKManual generation works fine.Jan WilhelmInitialize integers
19cf196 (-484)Juerg HutterNew Benchmark (small/medium) for different types of functionals (#2934)
e709bc9 (-485)OKManual generation works fine.Juerg HutterGAPW TDDFPT (#2932)
627b89b (-486)OKManual generation works fine.Matthias KrackRun checks for new python script
04160cf (-487)Matthias KrackApply make pretty
331bfea (-488)Matthias KrackExtend docs for docker
92ce83f (-489)Matthias KrackUpdate README.md
666f65e (-490)Matthias KrackAdd docker files for CP2K production containers
5b04093 (-491)OKManual generation works fine.Jan WilhelmGW: Add default initializers, remove gw_env_create, and fix double free
5080151 (-492)OKManual generation works fine.Matthias KrackAvoid compiler warning
719a49c (-493)OKManual generation works fine.Frederick SteinRefactor rs and pw grids (#2927)
8ce3b69 (-494)OKManual generation works fine.Jan WilhelmInitial commit of scalable, low-memory periodic GW
229f47c (-495)Matthias KrackAdjust tolerances
d6c37dd (-496)OKManual generation works fine.Matthias KrackFix typo
b331c57 (-497)OKManual generation works fine.Matthias KrackFix convention: WRITE with hardcoded unit number
95099fa (-498)Ole SchüttDocker: Upgrade to Fedora 38
73e002b (-499)Ole SchüttDocs: Fix cross-referencing
dfc25fd (-500)Matthias KrackUse year range in copyright
a7dbf55 (-501)Matthias KrackFix keyword list entries with underscores
f437168 (-502)Matthias KrackFix typo in variable name
34dff94 (-503)Ole SchüttDocs: Add link to keywords in TOC
6e11a35 (-504)Ole SchüttDocs: Touch up README
3b58008 (-505)OKManual generation works fine.Frederick SteinFix incorrect density gradients from collocation (#2916)
281badb (-506)Ole SchuettDocs: Exclude README.md from Sphinx build
cc3649d (-507)Ole SchuettDocs: Add README
d1376dc (-508)OKManual generation works fine.Matthias KrackCompile QUIP for OpenMP
c9b6d17 (-509)Matthias KrackPrefer static library if available
edd4516 (-510)OKManual generation works fine.Matthias KrackUpdate arch files (ELPA 2023.05.001)
1668dc7 (-511)Frederick SteinFix dashboard (#2904)
3c614b3 (-512)OKManual generation works fine.abussyXAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom
b696fd2 (-513)Juerg HutterEnergy decomposition analysis (#2906)
2f19cdf (-514)Frederick SteinBump ELPA to version 2023.05.001
95f49a7 (-515)OKManual generation works fine.Ole SchüttDocker: Fix i-PI test
a909717 (-516)Ole SchüttDocs: Touch up generate_input_reference.py
e7df6e8 (-517)abussyHigher precision for new ADMM force regtests
da72331 (-518)OKManual generation works fine.abussyADMM| Fix bugs in ADMMP and ADMMS forces/virial
f783b28 (-519)Matthias KrackSort keywords in new manual and "ruff" script
4773fc6 (-520)OKManual generation works fine.Dr. Mathieu Taillefumier[hip] bump version to 50300000
44530f2 (-521)Matthias KrackUpdate license dump
2968ed4 (-522)Frederick SteinAdd more initializers (#2896)
28fd90e (-523)Matthias KrackMinor fixes
416f200 (-524)Matthias KrackFix indentation
2adf4de (-525)OKManual generation works fine.Anna HehnPseudopotential for spin-orbit coupling for TDDFPT
aa92176 (-526)OKManual generation works fine.Matthias KrackIncrease threshold for eigenvector orthonormality check if enabled
cf1be64 (-527)Matthias KrackInsert missing word
38121ef (-528)Matthias KrackAdd apptainer definition files for release 2023.2
f008f64 (-529)OKManual generation works fine.Ole SchüttDocs: Remove XSLT-based manual
ad7b276 (-530)Juerg HutterNew default settings for regtesting with DEBUG (#2889)
e0de08f (-531)Frederick SteinFix initializers (#2888)
72113d5 (-532)OKManual generation works fine.Frederick SteinAdd default initialization in HFX/WFC types (#2838)
5f9ab2f (-533)Ole Schüttoffload: Fix build for HIP_VERSION < 5.2
9e9c285 (-534)Ole SchüttDocs: Restore generation of vim plugin
91069ae (-535)Ole SchüttDocs: Add favicon
ebf5b8b (-536)OKManual generation works fine.Ole SchüttDocs: Launch Sphinx-based manual
b72f727 (-537)Ole SchüttDocs: Add versions page
a86c0e5 (-538)Ole SchüttDocker: Restore Fedora test which got lost in 7b909a0
de16073 (-539)Matthias KrackMinor arch file update
85aa16b (-540)Nils HolleAdd apptainer images for znver2 and znver3
047b44d (-541)Juerg HutterMove all ScaLapack routines to the fm folder (#2882)
75b52d3 (-542)OKManual generation works fine.abussyXAS_TDP| fix dipole matrix type in VELOCITY gauge
3b45327 (-543)OKManual generation works fine.Taillefumier Mathieuoffload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2
bf5cdd7 (-544)OKManual generation works fine.Ole SchüttFix typo in tools/manual/index.html
83e41f0 (-545)OKManual generation works fine.Ole SchüttDocker: Skip libcp2k_unittest in prod builds
1509dbb (-546)Ole SchüttIncrease development version after 2023.2 release
65cca6c (-547)OKManual generation works fine.Ole Schütttddfpt: Add default initializers
18d5c6e (-548)OKManual generation works fine.Jan-Robert VogtSOC absorption for TDDFPT
5764cc7 (-549)OKManual generation works fine.Anna HehnGAPW excited-state forces
b8a1131 (-550)OKManual generation works fine.Ole Schüttfm: Fix uninitialized info in choose_eigv_solver
35c8065 (-551)Ole Schüttfm: Add experimental support for cuSOLVERMp
4978dca (-552)Matthias KrackFix tests failing because of use_ref_cell
f3ef421 (-553)OKManual generation works fine.Ole SchüttDrop support for GCC 7
11d6cc0 (-554)Matthias KrackFix OpenBLAS build for target generic
ed124d9 (-555)OKManual generation works fine.glb96improve the precision of the population print
fca150d (-556)Alfio LazzaroUpdate DBCSR to v2.6.0 (#2854)
fbf0cbc (-557)OKManual generation works fine.Matthias KrackOpenMPI 4.1.4 -> 4.1.5
a7c7cb1 (-558)OKManual generation works fine.Matthias KrackRead SOC parameters for GTH PP database file
e112afa (-559)OKManual generation works fine.Ole SchüttToolchain: Upgrade to GCC 13.1.0
a35736c (-560)Ole SchüttDashboard: Add tests for GCC 11 and 12
18f1966 (-561)Ole SchüttDocker: Use libint and libxc Debian packages
1501a5c (-562)OKManual generation works fine.Ole SchüttToolchain: Add leak suppressions for MPICH + PEXSI
72e1b4a (-563)Da TengFist: Add switch to turn off real space electrostatics
a20b57f (-564)Juerg HutterGeneralize CIF file reader (#2843)
bd8365e (-565)OKManual generation works fine.Anna HehnGAPW triplet excitation energies
71da3ea (-566)Matthias KrackUpdate POTENTIAL file with the changes in GTH_POTENTIALS
31b6ec4 (-567)Matthias KrackAdd GTH PP database file including the spin-orbit coupling (SOC) parameters
32d89f1 (-568)Matthias KrackSync the CP2K GTH PP database file with the cp2k-data repository
c8a38c8 (-569)OKManual generation works fine.Frederick SteinFix some initialization of allocatable components
42702ba (-570)Frederick SteinDo not use the default initializer if it has an allocatable component
a60e880 (-571)OKManual generation works fine.Ole SchüttAdd initializers to qs_oce_types and sap_kind_types
6ce5ab8 (-572)OKManual generation works fine.Frederick SteinSome fixes
58312cb (-573)Frederick SteinSome fixes
c00ca7e (-574)Frederick SteinAdd default initializers to linked lists
80ba73a (-575)Frederick SteinFinish with motion package
f657b0d (-576)Frederick SteinContinue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types
e0c8a43 (-577)Frederick SteinAdd initializers in motion/thermostat and motion/mc
b99a7dd (-578)Frederick SteinAdd default initializers in tmc, swarm
a9894c0 (-579)Frederick SteinAdd default initializers in input package
4b88f95 (-580)Frederick SteinAdd default initializers in PW package
3e3c83c (-581)Frederick SteinRemove never used component of dg_type
78db01d (-582)Frederick SteinRemove never used component of dg_type
6f4b133 (-583)Frederick SteinAdd initializers in dg, dct
810d250 (-584)Frederick SteinAdd initializers in pw_grid_types
fdd556a (-585)Frederick SteinAdd initializers in realspace_grid_types
8e79dd0 (-586)Frederick SteinAdd initializers in xc_derivative_types
8bed826 (-587)Frederick SteinAdd initializers in subsys_list.fypp
08caac2 (-588)Jan WilhelmSplitting of electronic states due to spin-orbit coupling
6ad6eaa (-589)abussyUpdated Eiger arch file
b261977 (-590)OKManual generation works fine.Matthias KrackUpdate arch files (libxc 6.2.2)
a6796a0 (-591)OKManual generation works fine.Frederick SteinBump to Libxc 6.2.2 (#2830)
7e92e2a (-592)OKManual generation works fine.Juerg HutterTDDFPT: Improved state following (#2827)
186428f (-593)OKManual generation works fine.Jan WilhelmRegularization of minimax Fourier transform weights
fa9b037 (-594)Dr. Mathieu TaillefumierTurn on position dependent code ON permanently
c9d9a2a (-595)glb96Update delta kick for RTP: add user-friendly prints
c60ebb4 (-596)OKManual generation works fine.Matthias KrackFix default for workbasedir (match target testclean)
b7f2941 (-597)Matthias KrackObsolete make targets removed
de8c1bb (-598)OKManual generation works fine.Matthias KrackArch files for JURECA at FZ Juelich
4047e19 (-599)OKManual generation works fine.Ole SchüttDocs: Add missing newline after keyword aliases
e790daf (-600)OKManual generation works fine.Matthias KrackIgnore potential error
7c12bb0 (-601)OKManual generation works fine.Ole SchüttDocs: Turn Sphinx warnings into errors
dd392e0 (-602)Ole SchüttDocs: Fix Markdown escaping
40b4148 (-603)Ole SchüttBibliography: Add safeguards against incomplete ISI records
f03b9d5 (-604)Ole SchüttBibliography: Fix entry Musaelian2023
a7a4105 (-605)Ole SchüttBibliography: Make citation keys case-insensitive
6a8d3cb (-606)OKManual generation works fine.abussyFixed minor sparse tensor force bug
934a489 (-607)OKManual generation works fine.Ole SchüttDocs: Add Sphinx-based manual
03f49e9 (-608)Hans PabstLIBXSMM 2.0: ensure compatibility
fe1068d (-609)OKManual generation works fine.Matthias KrackJust do not abort if mpiexec is not found
014a07e (-610)Matthias KrackDrop check for system mpiexec command
d0ac4d4 (-611)OKManual generation works fine.abussyXAS_TDP| Add option to printout X,Y,Z component of dipole
ca43cd2 (-612)Frederick SteinFix RSE energy calculation (#2806)
337eb80 (-613)Ole Schüttgrid: For GPU backend store large Cab in global memory
42a4852 (-614)Matthias KrackChange MPICH default device from ch3 to ch4
647de83 (-615)Matthias KrackDuplicate line removed
4dc27d6 (-616)OKManual generation works fine.Matthias KrackUpdate arch files
28b8b17 (-617)Matthias KrackOpenBLAS 0.3.21 -> 0.3.23
b7cf240 (-618)Frederick SteinBump SpLA to version 1.5.5 (#2800)
8f45091 (-619)Frederick SteinBump to LibXC 6.2.0 (#2799)
b314dfa (-620)OKManual generation works fine.Taillefumier Mathieugrid: Reduce shared memory usage of HIP backend
b81857f (-621)Ole Schüttgrid: Fix inconsistent tolerances in grid_unittest
6d12910 (-622)Ole SchüttAdjust tolerance of xTB/regtest-1/si_geo.inp
6acae23 (-623)Matthias KrackPLUMED 2.8.1 -> 2.8.2
3a7d654 (-624)OKManual generation works fine.gabriele16enable allegro/nequip to work with float32 and float64
a11bcb3 (-625)OKManual generation works fine.Matthias KrackUpdate description in arch files
a873ffd (-626)Matthias Krackgcc 12.2.0 -> 12.3.0
d4cb795 (-627)OKManual generation works fine.fbelleEC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
d6d429a (-628)OKManual generation works fine.Matthias KrackUpdate input description
9f37324 (-629)Matthias KrackUpdate input description
acc1b77 (-630)Matthias KrackEnable parsing of simple functions
a8a26f8 (-631)OKManual generation works fine.Matthias KrackIntroduce cell tag
dbc654d (-632)Matthias KrackReshuffle cell routines
ef2fea4 (-633)Ole Schüttgrid: Skipping ortho_density_l0505.task for HIP backend
dbe90be (-634)Ole SchüttAdjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp
f86bd84 (-635)Ole SchüttAdd four more tests to SLOW_TESTS_SUPPRESSIONS
65f5573 (-636)OKManual generation works fine.Ole Schüttgrid: Enable GPU backend for QS/regtest-gpw-1/Ar-3.inp
c340a2d (-637)Ole Schüttgrid: Fix bug in GPU integrate kernel for large basis sets
98d2d7a (-638)Ole Schüttgrid: Reduce GPU shared memory by processing Cab piecewise
17d3cc5 (-639)Ole Schüttgrid: Refactor prep/get_term into closures cab_add/get
39f629b (-640)Ole Schüttgrid: Touchup README.md
9a77c31 (-641)Ole Schüttgrid: Simplify computation of ico/jco bounds
801dac1 (-642)Ole Schüttgrid: Check for errors after GPU kernel launch
b823aae (-643)OKManual generation works fine.Dr. Mathieu TaillefumierMake pretty
44429d7 (-644)Dr. Mathieu TaillefumierOne more fix doing things properly
f785444 (-645)Dr. Mathieu Taillefumier[cmake] Use the proper option name for building shared libraries
c84453d (-646)Dr. Mathieu Taillefumiermake pretty
ebbdb58 (-647)Dr. Mathieu TaillefumierAdd a CP2K_BUILD_OPTIONS with some default dependencies.
b0e0e43 (-648)OKManual generation works fine.Ole SchuettReduce output of 2gly_IT-NEB-CV.inp
f3f196f (-649)abussyFixed virial bug in sparse tensor methods
7bc86a7 (-650)OKManual generation works fine.Mathieu Taillefumier[toolchain] Fix a cosma build issue
d168495 (-651)OKManual generation works fine.Ole Schüttgrid: Change input enum from REF to REFERENCE to notify users
9d2e4c7 (-652)Ole Schüttgrid: Simplify REF backend to return it to its original purpose
77977db (-653)Ole Schüttgrid: Switch to CPU backend for single pgf products
956d55e (-654)Ole Schüttgrid: Fix GRID_NBACKENDS
859ad78 (-655)OKManual generation works fine.Matthias KrackDo not print restart and trajectory files
acb1423 (-656)Matthias KrackDo not print spline information
ad49faa (-657)Matthias KrackDo not print Hessian
b26fc67 (-658)Matthias KrackDo not print restart file
36a16a9 (-659)Matthias KrackDo not print cube files
a834238 (-660)Matthias KrackReduce print level to medium
c7f5bfc (-661)Matthias KrackDo not print spline information
1a75dec (-662)Matthias KrackKeep the restart file; lower print level
ebc6796 (-663)Matthias KrackReduce test output
c863a3d (-664)OKManual generation works fine.Matthias KrackReduce test output and update suppression file (#2773)
acf5a7f (-665)OKManual generation works fine.Ole SchüttAdjust tolerances of QS/regtest-tddfpt-admm
1123c30 (-666)Ole Schüttgrid: Fork REF backend and name it CPU
da30843 (-667)Ole Schüttgrid: Rename CPU backend to DGEMM
25a9d3a (-668)Matthias KrackReduce the output of the k point tests
233d815 (-669)Matthias KrackReduce the output of the PIMD tests
f136253 (-670)Ole Schütt Regtesting: Add check for tests that produce too much output
9ef1487 (-671)Ole SchüttAdjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp
07faf07 (-672)Ole SchüttDocker: Speedup AiiDA test by setting OMP_NUM_THREADS
e0ef5d2 (-673)OKManual generation works fine.Ole SchüttDocker: Move CMake test into test_cmake.sh
c772426 (-674)Ole Schüttgrid: Call MPI_Init and MPI_Finalize in grid_unittest
7a40705 (-675)Juerg HutterSome refactoring of IAO code (#2766)
cdd1f47 (-676)OKManual generation works fine.Matthias KrackStay with gcc version 12 (instead of 13.1)
5c5cd71 (-677)OKManual generation works fine.Matthias KrackAdjust tolerances
12c03de (-678)Ole SchüttReformat with black 23.3.0
6b21f62 (-679)Ole Schüttprecommit: Upgrade Python packages
67345a8 (-680)gabriele16corrected Allegro refs. Raise error if .pth not found
7d51e9a (-681)OKManual generation works fine.Matthias KrackAdd cell symmetry keyword hexagonal_gamma_120
e162f23 (-682)OKManual generation works fine.Juerg HutterBug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757)
21203e0 (-683)Matthias KrackUpdate CMake version (3.25.1 -> 3.26.3)
5dafbb2 (-684)OKManual generation works fine.Matthias KrackPrint only 1 instead of 3 backup copies by default
f774da4 (-685)OKManual generation works fine.Matthias KrackAdjust tolerances for new tests
4aed5d1 (-686)OKManual generation works fine.Matthias KrackDo not transform cell matrix to triangular form by default with CELL_OPT
784694e (-687)OKManual generation works fine.Matthias KrackDrop non-existent cmake flag
84b2f9a (-688)OKManual generation works fine.abussyRTP| fixed ADMM restart
3afc380 (-689)glb96Projection mo rtp (#30)
d057234 (-690)OKManual generation works fine.Juerg HutterApply generalize API for cp_fm_release (#2743)
94e961a (-691)Ole SchüttConventions: Ban calls to EXECUTE_COMMAND_LINE
318685d (-692)Juerg HutterInitialize iao_env_type (#2745)
e08f4c8 (-693)OKManual generation works fine.Juerg HutterMore refactoring, adding efield output (#2742)
056b934 (-694)OKManual generation works fine.Matthias KrackAvoid singular DIIS matrix
00a3bc3 (-695)Matthias KrackUpdate arch files (COSMA 2.6.5 -> 2.6.6)
8586e6b (-696)OKManual generation works fine.Ole SchüttAdjust threshold of G0W0_kpoints_in_self_energy_gap_printing.inp
2b69d86 (-697)Dr. Mathieu Taillefumier[toolchain] Update cosma to latest version
9d075a8 (-698)OKManual generation works fine.Matthias KrackPrint setup info in arch files
2c8478b (-699)Matthias KrackUse variable for package version
d72af88 (-700)OKManual generation works fine.Matthias KrackFix typos
1ebcba8 (-701)OKManual generation works fine.Matthias KrackUpdate arch files (COSMA 2.6.5)
4733487 (-702)abussyRTP| Enabled ADMM with GAPW
89e8318 (-703)OKManual generation works fine.Ole SchüttDocker: Add cmake consistency check to misc tests
6588233 (-704)Matthias KrackUpdate arch files (COSMA 2.6.5)
1fa64e0 (-705)Ole SchüttDashboard: Rename test Python to Misc
ba4444c (-706)Ole SchüttAdd one more missing file to CMakeLists.txt
6edb655 (-707)Dr. Mathieu TaillefumierAdd missing files in CMakeLists.txt
0d59707 (-708)Dr. Mathieu Taillefumier[toolchain] ADd dbcsr script
5fd8e75 (-709)Dr. Mathieu Taillefumier[cmake] Add src file consistency check between CMakeLists.txt and src directory
f6f7c11 (-710)Juerg HutterRefactoring WFN Localization (#2728)
04dd581 (-711)OKManual generation works fine.Ole SchüttToolchain: Revert to not installing libtorch by default
2746062 (-712)Ole SchüttAdd default initializers to qs_diis_types.F and fist_nonbond_env_types.F
e5825b6 (-713)Ole SchüttMove calls to (p)drot into cp_fm_basic_linalg.F
b57c5e4 (-714)OKManual generation works fine.Ole SchüttDBT: Add default initializers and touch up Doxygen
6cce7c8 (-715)gabriele16Inference of Allegro implemented into Fist (#2722)
b234498 (-716)OKManual generation works fine.abussyKPOINTS| Implementation of the DIIS/Diag. solver
a5f008f (-717)OKManual generation works fine.Matthias Krackmake pretty
5d14be9 (-718)Matthias KrackUpdate README.md
b07768f (-719)Matthias KrackCreate README.md
8af2ea8 (-720)Juerg HutterParallel Jacobi Rotations for IAO bonds (#2714)
6a8f4e9 (-721)glb96RTP: Fix restart for velocity gauge
ef71e33 (-722)OKManual generation works fine.Juerg HutterFix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711)
b88610e (-723)Dr. Mathieu Taillefumier[toolchain] Update COSMA
8205297 (-724)OKManual generation works fine.Juerg HutterIntrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707)
77ac925 (-725)Ole Schuettgrid: Touch up README.md
0820b36 (-726)Jan WilhelmWrite GW quasiparticle energies with 0.1 meV precision
37c9bd6 (-727)OKManual generation works fine.abussyXAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL
dc34ec9 (-728)OKManual generation works fine.Ole SchuettAdd generate_apptainer_def_files.py to test_python.sh
d020b97 (-729)Matthias KrackMore options for apptainer build
d4020ab (-730)OKManual generation works fine.gabriele16modified libtorch toolchain flags to enable gpu support
7f090fb (-731)OKManual generation works fine.Matthias KrackUpdate arch file
5e5e632 (-732)OKManual generation works fine.Ole SchüttDBM: Avoid zero-sized GPU memory allocations
5d1502a (-733)Ole SchüttConventions: Fix predicate for c016
3b6ee06 (-734)Matthias KrackAdapt tolerance
af93dfb (-735)Matthias KrackAdd Intel compiler flag for standard compliant Fortran C interoperability (@oschuett)
209681f (-736)Matthias KrackTry DPC++/C++ Intel compiler (icpx/icx) as default
97946bc (-737)OKManual generation works fine.Matthias KrackInitialize arrays
49d8b8c (-738)Matthias KrackSupport building CP2K containers with apptainer (singularity)
0165da4 (-739)OKManual generation works fine.Frederick SteinFix conventions, slow tests
b27f10c (-740)Frederick SteinMake arrays in calling routines contiguous
ee63e28 (-741)Frederick SteinMake arrays contiguous, simplify intialization
04bd85b (-742)Frederick SteinMake arrays contiguous
fdbe03a (-743)Frederick SteinUse aligned fft buffers in case of a?buf
5594c26 (-744)Frederick SteinUse aligned fft buffers in case of zopt, ziptr, tbuf, ...
1a59395 (-745)Frederick SteinUse aligned fft buffers in case of p?buf
ea2850b (-746)Frederick SteinUse aligned fft buffers in negf_integr_cc
6268640 (-747)Frederick SteinAdd allocation and freeing routines to aligned memory from FFTW
e59b382 (-748)Frederick SteinFFTW: Switch to the Fortran 2003 interface
1bdd828 (-749)Ole SchüttAdd Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS
91c7228 (-750)Ole SchüttDocker: Add cp2k-ci.conf
09e2302 (-751)Matthias KrackExport I_MPI_CXX
57b3283 (-752)Matthias KrackPrepare switch from classic to DPC++/C++ Intel compiler
b22e234 (-753)OKManual generation works fine.Beliz Sertcanexample CAM-B3LYP XC section (#2687)
b9b7165 (-754)Matthias KrackInitialize arrays
8538da6 (-755)Beliz Sertcankeyword to print NTOs of specific states, or within the threshold (#2685)
c9dfd2a (-756)OKManual generation works fine.Juerg HutterSome small updates and fixes (#2683)
ecf4ca1 (-757)OKManual generation works fine.Ole SchüttConventions: Add check for ASSOCIATE inside OMP PARALLEL region
f0ee6e0 (-758)Ole SchüttDBM: Fix Makefile and doxygen
00b8c2b (-759)fbelleEC| Add reference Belleflamme2023 (#2682)
ea454b3 (-760)OKManual generation works fine.Matthias KrackTest wavefunction restart file functionality
d1a8893 (-761)glb96fixed (#20)
8dec69c (-762)Edward DitlerRemove associate constructs within OMP regions
b90168c (-763)OKManual generation works fine.Matthias KrackDisable some debug flags
9bf2b20 (-764)OKManual generation works fine.mattiatjreverse associate statement for nl commutators
d677d0d (-765)fbelleEC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)
409e5b1 (-766)Ole SchüttToolchain: Restore --no-check-certificate option
cf9aaa3 (-767)Juerg HutterADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673)
0716bbd (-768)OKManual generation works fine.Matthias KrackUpdate Intel arch file
a5f7dff (-769)Juerg HutterAdded MOs for low scaling RPA forces, some refactoring, regtests (#2669)
e5cb9ae (-770)Juerg HutterBug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667)
939edba (-771)Matthias KrackRetire older Intel testers
e19d499 (-772)Juerg HutterRefactoring of linres solver (#2665)
07ce178 (-773)Frederick SteinAdd more initializers (#2663)
3f6365a (-774)OKManual generation works fine.Matthias KrackMatch input and project name
859a981 (-775)OKManual generation works fine.Frederick SteinFix massively parallel calculation (#2662)
fd1b697 (-776)Matthias KrackExtend slow test suppression list
a95b6f7 (-777)Matthias KrackAdd QS performance test
60e7f91 (-778)OKManual generation works fine.Matthias KrackRevise Intel compiler flags without MPI
e56efd9 (-779)OKManual generation works fine.Matthias KrackFix INTENT attribute
6d44348 (-780)Matthias KrackFix INTENT attribute
3c672a1 (-781)Matthias KrackDrop W-flags not supported by the Intel compiler
32f3450 (-782)Matthias KrackPartially revert #2652
40dbbd6 (-783)Matthias KrackAllow tab characters also in arch files
72567a7 (-784)Matthias KrackGenerate Intel specific arch files with toolchain
96c0780 (-785)Matthias KrackUpdate docker files for Intel
acdfcf0 (-786)Matthias KrackUpdate Intel arch file
58905b1 (-787)Matthias KrackFix typo
4bf25d8 (-788)Matthias KrackPrint more variable settings during Intel toolchain build
828a98d (-789)Matthias KrackSIRIUS: switch from Debug to RelWithDebInfo
f0474af (-790)Matthias KrackRevise Intel compiler flags
67aea9e (-791)Matthias KrackUse Intel MPI only with the Intel compiler
162ae89 (-792)Matthias KrackFix typos
7fb4021 (-793)Matthias KrackChange CMAKE_BUILD_TYPE for SIRIUS
69bb553 (-794)Matthias KrackAvoid double slashes in compiler path
1dc108c (-795)Matthias KrackAdd SIRIUS again to Intel container build
80ce1df (-796)Matthias KrackReduce compilation time
fe7e60c (-797)Matthias KrackDisable SIRIUS build with Intel for the time being
c61313d (-798)Matthias KrackAvoid double slashes in path names
c971ca6 (-799)Hans PabstDBCSR: use tuned parameters after A100-parameters became available (#2655)
ffa692a (-800)OKManual generation works fine.Juerg HutterEnable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653)
f26eaef (-801)Frederick SteinAdd some initializers, fix dashboard (#2652)
b951fa5 (-802)Juerg HutterFarming: rename of variables and introduction of external commands (#2649)
a7bd535 (-803)OKManual generation works fine.Ole Schuett Suppress one more slow test
a26b341 (-804)Ole SchuettSuppress three more slow tests
4db06f0 (-805)Frederick SteinReorder modules related to MPI (#2647)
afe0d05 (-806)OKManual generation works fine.Frederick SteinFix thresholds and a missing dependency of a few regtests (#2646)
eddef23 (-807)OKManual generation works fine.Frederick SteinFurther refactoring of message_passing module (#2645)
f24923d (-808)Dr. Mathieu Taillefumier[cmake] cmake fix
764ce72 (-809)Juerg HutterRegtests for XC_KERNEL GGA run (#2644)
49cb240 (-810)OKManual generation works fine.Juerg HutterXC_KERNEL GGA option (#2642)
4e8b7c4 (-811)OKManual generation works fine.Jan Wilhelmopen-shell in periodic GW and local gap printing
8334c8f (-812)Ole SchüttAdd QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS
ed9166e (-813)glb96fixed
bd96861 (-814)OKManual generation works fine.Ole SchuettCubecruncher: Update Makefile
75e8cb9 (-815)Frederick SteinFix threshold for Intel
6c598af (-816)Frederick SteinFix for the intel compiler
484f877 (-817)Frederick SteinRemove unused suppressions
153958f (-818)Frederick SteinCheck contiguity of arguments
ab6b9ad (-819)Frederick SteinSet the dimensionality of a cartesian communicator with the set_handle function
066d5cd (-820)Frederick SteinMove metadata from cp_para_types and cp_blacs_env to the respective low-level types
cfb00a7 (-821)Frederick SteinRename cp_context_type to reflect the reference to the blacs library
4f41ba7 (-822)Frederick SteinSwitch from POINTERs to ALLOCATABLEs
19f2ad5 (-823)Frederick SteinMake ref_count and owns_group private
a8ddeea (-824)Frederick SteinImprove documentation of the MPI module
3c1a876 (-825)Frederick SteinMake cp_para_env_type an extension to mp_comm_type, refactoring
b4e1890 (-826)Frederick SteinExtend mp_cart_type to cp_para_cart_type, refactoring
7bbee7e (-827)Frederick SteinExtend cp_context_type to cp_blacs_env_type, refactoring
0b78d42 (-828)Frederick SteinAdd initialization routine
9ee8bdf (-829)Juerg HutterRegtests for TDDFPT GAPW forces (#2636)
bbf16fb (-830)Ole SchuettRemove unused GitHub workflows
e1cb72e (-831)mattiatjFix logicals for RTP/Ehrenfest
26d600e (-832)OKManual generation works fine.Juerg HutterSelect DOF for finite difference debugging (dipole and force) (#2630)
d649f8f (-833)OKManual generation works fine.Juerg HutterActivate force/stress debug printing from input (#2627)
78ff48d (-834)glb96RTP: Add velocity gauge
90e3ec8 (-835)Juerg Hutterfxc potential (#2626)
be1541d (-836)dependabot[bot]Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit
b9fdf4e (-837)Matthias KrackFix for libint build with Intel oneAPI
1da4a73 (-838)OKManual generation works fine.Dr. Mathieu TaillefumierUse one CMakeLists.txt file for each C dependency when it makes sense
74355ed (-839)Dr. Mathieu Taillefumiercreate the cmake find module for cp2k
ca396fc (-840)Ole SchüttRefactor get_atomic_kind_set to expect ALLOCATABLE.
a77e659 (-841)Frederick SteinFix unassociated lumo_ptr (#2618)
444a873 (-842)OKManual generation works fine.Ole SchüttRegtesting: Replace misused create_task with immediate await
441fa0e (-843)Matthias KrackAdd requirement for regression testing
1edf9b7 (-844)OKManual generation works fine.Ole SchüttDocker: Remove build files to reduce image size
04096ff (-845)Juerg HutterLow spin ROKS with hybrid functionals (no ADMM) + regtests (#2582)
8c73008 (-846)OKManual generation works fine.mattiatjrefactor build_local_moments_der_matrix (#2577)
2e6be7a (-847)Ole SchüttCMake: Add generate_cmakelists.py
3c9a402 (-848)Edward DitlerReplace remaining cp_fm_gemm calls
b2cb13c (-849)Edward DitlerFix coding conventions
64b48f6 (-850)OKManual generation works fine.Ole SchüttConventions: Assign more specific c-numbers
8eefebb (-851)dependabot[bot]Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit
c11120c (-852)OKManual generation works fine.Frederick SteinFix detection of system Open MPI (#2578)
f387d9e (-853)OKManual generation works fine.Dr. Mathieu TaillefumierAdd missing Fortran files to CMakeLists.txt
239d071 (-854)Ole SchüttRemove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F
91b75ff (-855)Ole SchüttAdd default initializers to qs_rho_atom_types.F
e9823b4 (-856)Ole SchüttAdd default initializers to qs_linres_types.F
685d0db (-857)OKManual generation works fine.Taillefumier MathieuMore cmake updates (#2570)
d463602 (-858)Edward DitlerImplementation of the NVPT for APTs and AATs in velocity form (#2568)
81b9807 (-859)OKManual generation works fine.marcellaprettify (#2571)
bc2b9ad (-860)OKManual generation works fine.Ole SchüttConventions: Make default initializers mandatory
52c01cb (-861)OKManual generation works fine.Frederick SteinFix conventions (#2565)
d99951c (-862)Ole SchüttConventions: Add wiki links for in-depth explanations
9dbcf48 (-863)Ole SchüttAdd Ne-hybrid-periodic-shortrange.inp to legacy slow tests
3a22c34 (-864)glb96RTP: Fix segfault and adjust tolerances
9bd9310 (-865)OKManual generation works fine.Edward DitlerAdd qs_dcdr implementation for nspins>1
1891bb1 (-866)Frederick SteinReplace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555)
6b3d500 (-867)OKManual generation works fine.Ole SchüttAdd default initializers to rt_propagation_types.F
5def639 (-868)OKManual generation works fine.Frederick SteinAdjust threshold
4ed5e4c (-869)Frederick SteinFix non_overridable mpiwrap
a4dddda (-870)Frederick SteinImprove name to duplicate communicator
ca94894 (-871)Frederick SteinAdd exceptions to slow tests
6a8dd72 (-872)Frederick SteinRefactor and simplify
da3ffd9 (-873)Frederick SteinIntroduce default communicator
72a260a (-874)Frederick SteinCheck communicator release in serial mode
d721894 (-875)Frederick SteinRefactor cp_para_env types
3f2ee04 (-876)Frederick SteinExtend mp_comm_type to mp_cart_type, bind respective routines
a20be3f (-877)Frederick SteinAdd a simple copy for assignments
40d1948 (-878)Frederick SteinMake arguments of functions of cartesian communicators polymorphic
3e8cddd (-879)Frederick SteinMake member functions non-overridable
5c1b4f8 (-880)Frederick SteinBind MPI wrapper routines to the corresponding MPI data type
843d9fe (-881)OKManual generation works fine.Matthias KrackUpdate arch files (SIRIUS 7.3.2 -> 7.4.3)
d51b722 (-882)Ole SchüttDocker: Upgrade mypy to speedup python test
546138b (-883)Matthias KrackFix wrong target assignment
427e198 (-884)OKManual generation works fine.glb96Add linear density delta kick
3114f69 (-885)Dr. Mathieu TaillefumierUpdate SIRIUS
05bd493 (-886)Ole SchüttDashboard: Fix generate_regtest_survey.py
18edcb3 (-887)Rangsiman KetkaewAdd .vscode to .gitignore
7740c9a (-888)Frederick SteinAdd slow tests
41df8e9 (-889)Frederick SteinUse mpiexec in favor of mpirun
dc4cb0e (-890)Frederick SteinUse mpifort in favor of mpif90
c17f64e (-891)Matthias KrackAdd more target mappings for gcc to OpenBLAS
6b17b8f (-892)Andreas FischerFix typo in arch/Linux-intel-x86_64.psmp
add1d78 (-893)OKManual generation works fine.mattiatjfix strings
f64c274 (-894)mattiatjupdate keyword descriptions for RTP
45a2e79 (-895)Ole SchüttFix various simple Valgrind issues
75bc0d2 (-896)Ole SchüttRegtesting: Add Valgrind option
03b4147 (-897)OKManual generation works fine.Ole SchüttRemove some more unused parameters
3916455 (-898)OKManual generation works fine.Ole SchüttLet nequip_unittest fail when libtorch is missing
0e32797 (-899)Ole SchüttRegtesting: Introduce tests/UNIT_TESTS file
e3281e0 (-900)OKManual generation works fine.Ole SchüttDocker: Fix typo in cmake variable and add check for warnings
755e56a (-901)Ole SchüttToolchain: Add -Werror=unused-parameter and -Werror=unused-label
9f57795 (-902)Ole SchüttRemove unused label from beta_gamma_psi.F
94dc867 (-903)Ole SchüttRemove unused parameters
8f18a4e (-904)Ole SchüttFIST: Fix CMake build and conventions for NequIP
1ed42ca (-905)OKManual generation works fine.gabriele16FIST: Add NequIP equivariant neural network potentials
452b325 (-906)OKManual generation works fine.mattiatjRefactor allocations of imaginary parts for RTP (#2531)
ba72484 (-907)OKManual generation works fine.Matthias KrackAdd info for sourceable arch files and links to HowTos
4832040 (-908)OKManual generation works fine.Matthias KrackKeep compatibility with bash v3
cd787c2 (-909)Ole SchüttPAO: Fix unused parameter and CMake build
5e06bd5 (-910)glb96Update track imag density (#6)
6a4002a (-911)Matthias KrackConsider target CPU in OpenBLAS toolchain build
530234f (-912)OKManual generation works fine.Ole SchüttRegtesting: Fix issue with Python 3.6
aae080e (-913)Ole SchüttPAO: Add missing mp_sum to pao_calc_AB_equi
9d24617 (-914)Ole SchüttPAO: Use correct distribution in pao_calc_AB_equi
a9db994 (-915)Ole SchüttPAO: Add equivariant parametrization
1a8a8ac (-916)Ole SchüttDocker: Do not flag slow tests in minimal build
ae35d1c (-917)Ole SchüttRegtesting: Fix DeprecationWarning
f8cade4 (-918)OKManual generation works fine.Dr. Mathieu TaillefumierMore cmake fixes
52891dc (-919)Juerg HutterNew Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511)
b01cdf0 (-920)Ole SchüttRegtesting: Add check for slow tests
0ea91c6 (-921)OKManual generation works fine.Frederick SteinAccelerate more tests
10ddac4 (-922)Frederick SteinFix segfaults
cb4512d (-923)Frederick SteinFix threshold
60432cd (-924)OKManual generation works fine.Frederick SteinReplace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513)
baad364 (-925)Frederick SteinAccelerate some of the regtests
e64b331 (-926)Taillefumier MathieuVarious cmake improvements
e865488 (-927)Matthias KrackReduce optimisation level for paw_basis_types.F
d252d28 (-928)OKManual generation works fine.glb96Fix rtp partial occ density matrix (#4)
b578666 (-929)glb96fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp
6769890 (-930)Frederick SteinAdd option to set number of MP2 integration groups externally
b673757 (-931)Juerg HutterNew scheme to allow for extended local basis set in GAPW (#2503)
df34d87 (-932)Ole SchüttRegtesting: Add --smoketest option
1653b3b (-933)Ole SchüttRemove deprecated do_regtest shell script
15b8176 (-934)OKManual generation works fine.Frederick SteinFix degenerate orbitals in MP2
8d394f6 (-935)OKManual generation works fine.Matthias KrackUpdate arch files (libxc 6.0.0 -> 6.1.0)
0e722df (-936)OKManual generation works fine.Frederick SteinBump LibXC to version 6.1.0
d479bf3 (-937)Matthias KrackExclude unused lib from toolchain build
719a8cd (-938)abussyLow-scaling| minor optimization of RI-HFX/post-HF tensor code
b3f583d (-939)OKManual generation works fine.Frederick SteinAdjust preprocessor flags in arch files and toolchain
81cb08f (-940)Frederick SteinMake mpi_f08 opt-in
3c3bfb1 (-941)Frederick SteinRequire arrays to be contiguous wherever possible
2d7b827 (-942)Frederick SteinRemove never used variables
ebfc747 (-943)Frederick SteinAdjust arch files to missing mpi_f08 module
7234544 (-944)Frederick SteinUpdate installation instructions
2587b29 (-945)Frederick SteinAdd switch between mpi and mpi_f08
9b6bceb (-946)Frederick SteinSwitch to mpi_f08
cdc973b (-947)Frederick SteinFix compilation issues with intel
72f72f4 (-948)OKManual generation works fine.Matthias KrackFix build of static CP2K binary
0af815c (-949)Matthias KrackFix build of static CP2K binary
e390d0e (-950)OKManual generation works fine.Jan WilhelmRemove unused parameters from mp2_ri_2c.F
ebdeb28 (-951)OKManual generation works fine.Jan Wilhelmperiodic GW: RI with truncated Coulomb metric and memory reduction
523d85c (-952)OKManual generation works fine.Frederick SteinFix realspace_grid_types
87ec497 (-953)OKManual generation works fine.Juerg HutterRegtests for LnPP2 (#2491)
0afd20d (-954)Frederick SteinFix MP2 gradients with degenerate occ orbital pairs
e11c7d5 (-955)OKManual generation works fine.Juerg HutterSet core states for 4f in core LaPP (#2487)
bc46400 (-956)OKManual generation works fine.Ole SchüttManual: Add 2023.1 release
5c1914d (-957)Ole SchüttManual: Add option to disable edit links for release
64a6e2e (-958)Ole SchüttUpdate cp2k_info.F to 2023
ffbd2cd (-959)Ole Schüttprecommit: Check copyright banner in LICENSE files
86b6673 (-960)Ole Schüttupdate to 2023
b888bd8 (-961)OKManual generation works fine.Alfio LazzaroUpdate DBCSR
2f44d44 (-962)Alfio LazzaroRemove old Daint GPU-MC performance and Swan CCE tests
3169bf5 (-963)OKManual generation works fine.Matthias KrackSync arch files with toolchain
087a370 (-964)Ole SchüttTouch up benchmarks/QS_low_scaling_postHF/README.md
0e3ee1d (-965)Ole SchüttToolchain: Download GCC prerequisites from cp2k.org
b97619e (-966)Ole SchüttToolchain: Upgrade to ELPA 2022.11.001
05f53a4 (-967)OKManual generation works fine.Ole SchüttDBT: Fix uninitialized values in batched contraction
d9506c3 (-968)Ole SchüttRevert "Updating SIRIUS to latest version"
2216e23 (-969)OKManual generation works fine.Juerg HutterLnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475)
a7d57e0 (-970)OKManual generation works fine.abussyFix dashboard (HFX RTP)
b3e0832 (-971)abussyAdded low-scaling post-HF gradient benchmarks
e8639a4 (-972)OKManual generation works fine.Juerg HutterNew set of PP and basis sets for Lanthanides (#2472)
671523f (-973)abussyRTP| avoid recomputing HFX integrals if ions are fixed
f76a004 (-974)OKManual generation works fine.Ole SchüttRemove unused autotools build system
11d7542 (-975)Matthias KrackInclude plumed into Darwin arm64 test (Apple M1)
0389982 (-976)OKManual generation works fine.Matthias KrackUpdate arch files (#2467)
dfa21c5 (-977)Matthias Krackmpich 3.4.3 -> 4.0.3
a8fdff0 (-978)Matthias Krackplumed 2.8.0 -> 2.8.1
bc9d179 (-979)Matthias Krackcmake 3.24.2 -> 3.25.1
219e404 (-980)OKManual generation works fine.Dr. Mathieu TaillefumierUpdating SIRIUS to latest version
2d9c002 (-981)Matthias KrackAdjust tolerance
59c228a (-982)OKManual generation works fine.Harald Forbertfix extrapolation reporting bug in NNPs [lduran]
6d2808e (-983)abussyFix OpenMPI toolchain
4989f36 (-984)OKManual generation works fine.Frederick SteinRemove missing mentions of mpi2 or mpi3
0f4c3be (-985)OKManual generation works fine.Matthias KrackRelocate shift
3dc8098 (-986)Matthias KrackRevise processing of -j flag
399e6db (-987)OKManual generation works fine.Matthias KrackInitialize logical variables
4f5dc21 (-988)Matthias KrackAllow to limit the number of tasks for the toolchain build
7c2cbad (-989)OKManual generation works fine.Matthias KrackIntroduce force field database for Fist
77551af (-990)Frederick SteinFix dashboard
ee2fa20 (-991)Frederick SteinFix a few missing symbols
09b7866 (-992)Frederick SteinRefactor MPI file handle
eb42053 (-993)Frederick SteinRefactor MPI window handle
1384917 (-994)Frederick SteinRefactor MPI request handle
85c589e (-995)Frederick SteinReplace an isendrecv/waitall sequence with the corresponding blocking call
a093d8a (-996)Frederick SteinRefactor comparison operators for mp_comm_type
e9b5535 (-997)Frederick SteinRefactor mp_comm_* constants
a835182 (-998)Frederick SteinRefactor communicator handle, works with sdbg
385cb98 (-999)Matthias KrackAdd patch for missing comma at end of line in mgga_xc_b97mv.c
dcdcc00 (-1000)Matthias KrackRemove warning because the check is now performed all keywords
63b680d (-1001)Matthias KrackPrint warning until the LIBXC issue is resolved
c43c513 (-1002)Matthias KrackEnsure keyword names of non-zero string length
a251e6e (-1003)Matthias KrackEnsure section names of non-zero string length
6de0890 (-1004)Matthias KrackRellocate USE statement
f2b21f0 (-1005)Matthias KrackCheck for LIBXC parameter names of zero-string length
0a22203 (-1006)OKManual generation works fine.Frederick SteinEnforce blocksize to be the power of 2 if we work with ELPA
6122b45 (-1007)Matthias KrackFilter empty keywords
f5c3e57 (-1008)Matthias KrackUpdate arch files (ELPA)
eb0d6ee (-1009)OKManual generation works fine.Ole SchüttToolchain: Upgrade to ELPA 2022.11.001.rc2
904a2ce (-1010)Frederick SteinLimit the number of parallel communication channels to reduce the memory footprint
d8f3624 (-1011)OKManual generation works fine.Taillefumier MathieuVarious fixes for the cmake build system
9925f6d (-1012)glb96RT print
7444654 (-1013)OKManual generation works fine.Anna HehnFurther changes for NewtonX interface
1ed20a1 (-1014)Matthias KrackClean arch files from DFLAG __MPI_VERSION
54f4618 (-1015)OKManual generation works fine.Frederick SteinImprove numerical stability and improve performance (#2440)
3c4ada8 (-1016)Frederick SteinFix issues with the NVIDIA compiler (#2441)
eb88d02 (-1017)abussyFix ScalaPACK toolchain
fc6d0f8 (-1018)Frederick SteinDrop Support for MPI 2.0 (#2438)
415333d (-1019)OKManual generation works fine.Frederick SteinImprove communication for RPA gradients (#2435)
682b821 (-1020)Frederick SteinContinue refactoring cp_fm_p_type (#2436)
f751b4c (-1021)Matthias KrackRestrict check to arch x86_64
b753bb9 (-1022)OKManual generation works fine.Juerg HutterRemove unused parameter (#2433)
06cede5 (-1023)OKManual generation works fine.hforbertadd missing xyz output format for helium and fixes of corner cases (#2432)
8ef42d3 (-1024)Ole SchüttTorch: Use CUDA backend when available
2cd2f20 (-1025)Juerg HutterOptions for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431)
71e3cc1 (-1026)OKManual generation works fine.Dr. Mathieu TaillefumierRemove the troublesome cmake file
370bddd (-1027)Dr. Mathieu TaillefumierFix a licencing issue.
5724b39 (-1028)Dr. Mathieu TaillefumierAdd libtorch support to cmake build system
c025c99 (-1029)Ole Schütttorch: Fix buffer overflow
137256b (-1030)Matthias KrackRetrieve last token
f710aec (-1031)Matthias KrackPrint system info with glibc version
43746ff (-1032)Matthias KrackSkip libtorch if glibc is too old
a856837 (-1033)OKManual generation works fine.Ole SchüttVarious small fixes to libtorch support
b3a0e82 (-1034)Matthias KrackUpdate GNU/Linux arch file for libtorch
fcb0f64 (-1035)OKManual generation works fine.Ole SchüttAdd support for Torch which is needed by NequIP
72b5337 (-1036)Matthias KrackPrint system info
1999c94 (-1037)OKManual generation works fine.Matthias KrackUse unused variable
a007b1b (-1038)OKManual generation works fine.Matthias KrackUpdate test for aiida-cp2k (v1.5.0 -> v2.0.0b0)
9aeaa09 (-1039)mattiatjprint real and imaginary parts of the MO coefficients during RTP
6e16aa4 (-1040)OKManual generation works fine.abussyFix printing of low-scaling post-HF
a5ffd19 (-1041)OKManual generation works fine.Frederick SteinRefactor calculation of RPA density matrix (#2418)
55e8de4 (-1042)Mikael SimbergFix typo in FindMKL.cmake
92831d4 (-1043)Ole SchüttAdjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp
05de444 (-1044)Ole SchüttDocker: Disable CUDA JIT cache for HIP tests
979a205 (-1045)OKManual generation works fine.Matthias KrackUpdate arch files (ScaLAPACK 2.1.0 -> 2.2.1)
4f62eeb (-1046)OKManual generation works fine.Ole SchüttDocker: Upgrade HIP tests to Ubuntu 22.04
d6dd56c (-1047)Matthias KrackFix #2411
87cd5d3 (-1048)Matthias KrackTry to fix #2411
e66a936 (-1049)Matthias KrackTry to make GNU fail like Intel compiler (#2411)
e3c5558 (-1050)Matthias KrackAdd POINTER attribute for admm_env
63f81a7 (-1051)OKManual generation works fine.Ole Schütt Dashboard: Add test for CMake
8365100 (-1052)Matthias KrackRevise regtester description
09c3b81 (-1053)Matthias KrackRetire Raspberry Pi 4 regression tester
851a0f1 (-1054)Taillefumier MathieuCmake improvements
bbe71a2 (-1055)OKManual generation works fine.Frederick SteinAccelerate the calculation of the RPA density matrices (#2406)
393dd79 (-1056)OKManual generation works fine.Ole SchüttDBM: Switch to realloc
2c4c288 (-1057)Ole SchüttDocker: Add draft of Dockerfile.test_nvhpc
be86bd7 (-1058)Ole SchüttFix missing OpenMP variable in rpa_gw_ic.F
afe351c (-1059)Ole SchüttWorkaround for nvfortran compiler
c027d79 (-1060)Matthias KrackAdd sponsor
de0b164 (-1061)Matthias KrackAdd Apple M1 (macOS) regression tester
8fdf43c (-1062)Matthias KrackEnable checks in macOS arch files
e284e85 (-1063)OKManual generation works fine.Matthias KrackRename arch files
4944ef1 (-1064)OKManual generation works fine.Sebastian MuraruUpdate tool_kit.sh
60a779e (-1065)Frederick SteinRefactor mo_set_p_type and cp_fm_p_type (#2400)
8538f92 (-1066)OKManual generation works fine.Matthias KrackUpdate Darwin arch files
8018760 (-1067)Matthias KrackNew ARM64 arch files for Apple M1 (Darwin, MacOS Ventura)
9a05e22 (-1068)Matthias KrackAdapt linker syntax for MacOS
fdee58b (-1069)OKManual generation works fine.Matthias KrackUpdate ARM64 arch file for Apple M1 (Ventura)
d600294 (-1070)OKManual generation works fine.Ole SchüttDashboard: Add test for ARM64
7b1b5d1 (-1071)Ole SchüttDocker: Add test for ARM64
8586a61 (-1072)Ole SchüttDocker: Simplify generate_dockerfiles.py
a374e79 (-1073)OKManual generation works fine.Matthias KrackRemove declaration of unused variable
0a00cb9 (-1074)Matthias KrackConsolidate SCCS implementation
32b3984 (-1075)OKManual generation works fine.Frederick SteinRefactoring (#2392)
d7412ee (-1076)OKManual generation works fine.Ole SchüttDocker: Add draft for Dockerfile.test_cmake
9ad87fd (-1077)Frederick SteinImprove numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390)
a213519 (-1078)OKManual generation works fine.Juerg HutterAdd ground state forces to TDDFPT forces in property calculation (#2386)
0a7d28b (-1079)OKManual generation works fine.Ole Schüttprecommit: Check copyright banner of cmake files
786bc82 (-1080)Ole Schüttprecommit: Switch from markdownlint to mdformat
f95d3a4 (-1081)Ole Schüttprecommit: Migration Docker image to artifact registry
f43f781 (-1082)Frederick SteinFix dashboard (#2385)
e58a972 (-1083)OKManual generation works fine.Frederick SteinRefactoring (#2382)
4083d96 (-1084)OKManual generation works fine.Juerg HutterBug Fix Output of TD forces for parallel runs (#2381)
f36b488 (-1085)OKManual generation works fine.Ole SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04
5fb3b11 (-1086)Ole SchüttToolchain: Speedup ELPA build
b0f1689 (-1087)Taillefumier MathieuUse cmake to build cp2k
bb1178b (-1088)Juerg HutterMore tests on GAPW Linres (#2377)
3da2cc5 (-1089)Frederick SteinFix threshold
479ae5a (-1090)Frederick SteinFix group_size /= 1
0078135 (-1091)OKManual generation works fine.Frederick SteinFix and improve RPA and SOS-MP2 gradients (#2375)
3a41019 (-1092)Frederick SteinFix missing library with HIP (#2356)
a3b6180 (-1093)OKManual generation works fine.abussyUpdated Eiger arch file
d71249d (-1094)OKManual generation works fine.Matthias KrackUpdate arch files (QUIP 0.9.10)
5c6c216 (-1095)Matthias KrackUpdate arch files (ELPA 2022.05.001)
331359a (-1096)OKManual generation works fine.Ole SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache
1d3909a (-1097)Ole Schüttregtesting: Call nvidia-smi and rocm-smi when available
10874d4 (-1098)Juerg HutterGAPW ADMM Linres: bugfixes (#2371)
26c4836 (-1099)Ole SchüttToolchain: Upgrade to ELPA 2022.05.001
3afb8bf (-1100)Ole SchüttToolchain: Upgrade to QUIP 0.9.10
34639cb (-1101)OKManual generation works fine.abussyRPA| Use QS%EPS_PGF_ORB for 3c ints/derivs
bdcfe89 (-1102)OKManual generation works fine.Juerg HutterK ADMM basis (#2367)
2940f7c (-1103)OKManual generation works fine.Juerg HutterNew algorithm to calculate particle states in NTO analysis (#2366)
cb0f57c (-1104)OKManual generation works fine.Juerg HutterFix printing of forces (restrict to single thread) (#2365)
b050198 (-1105)OKManual generation works fine.Juerg HutterExcited state forces as property in TDDFT (#2363)
4ad85c1 (-1106)OKManual generation works fine.Matthias KrackUpdate arch files (LIBXC 6.0.0)
9400c5a (-1107)OKManual generation works fine.Frederick SteinBump LibXC to version 6.0.0 (#2358)
5ffa32a (-1108)Alfio LazzaroUpdate README.md
8d96446 (-1109)OKManual generation works fine.Matthias KrackUpdate arch file
672e157 (-1110)OKManual generation works fine.Matthias KrackDefine FFTW_ROOT if not set yet
26e92f6 (-1111)Matthias KrackFix for FFTW detection
a82625b (-1112)abussyRPA| Very minor memory opt in low-scaling forces
655fccd (-1113)Ole Schüttpw: Add missing ifdefs for __NO_OFFLOAD_PW
1f91672 (-1114)Ole SchüttStop using OpenMP in .cu files to accommodate HIP
e6ae667 (-1115)Matthias KrackFix undefined reference to pw_release
7d91dcf (-1116)abussyAdapted RI-HFX single node benchmark input
cea20fb (-1117)OKManual generation works fine.Juerg HutterGAPW: towards response and TDDFT forces (#2345)
16f0f40 (-1118)Frederick SteinFix conventions
5c163be (-1119)Juerg HutterActive Space Interface: update to latest version (Max) (#2346)
e64daf4 (-1120)OKManual generation works fine.mattiatjRTP gauges (#2343)
5277e49 (-1121)OKManual generation works fine.Frederick SteinContinue refactoring of pw_type (#2340)
c46dbb5 (-1122)OKManual generation works fine.Frederick SteinFix regtests
602e593 (-1123)abussyRI-HFX| more consistent GPU memory usage SCF/force
c173108 (-1124)Frederick SteinWFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339)
aeeea1b (-1125)OKManual generation works fine.Ole SchüttAdjust tolerance of QS/regtest-dcdft-force/N2_t08.inp
ee6c3aa (-1126)Ole SchüttOffload: Fix enum vs int mix-up
9c6658e (-1127)Ole SchüttAdjust tolerance of TABPOT tests
dab83a3 (-1128)Ole SchüttAdd qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set()
423c700 (-1129)Ole SchüttAvoid passing NULL() to xc_calc_2nd_deriv()
292dde1 (-1130)Ole SchüttMake cell_to_index OPTIONAL in build_core_ppl/ppnl
cf8611f (-1131)Ole SchüttMake charges OPTIONAL in write_fist_particle_coordinates()
064a506 (-1132)Ole SchüttConventions: Add check for passing NULL() as argument
c613f8c (-1133)Ole SchüttConventions: Add types to analyze_gfortran_ast.py
a8d1194 (-1134)Ole SchüttConventions: Reformat analyze_gfortran_ast.py
f51da1b (-1135)OKManual generation works fine.Frederick SteinPrevent case that ortho is not associated
6df1cbb (-1136)Da TengForcefield: Add table potential type TABPOT
829ad49 (-1137)Frederick SteinRemove null pointers if they are passed as optional arguments (#2332)
e4f847e (-1138)OKManual generation works fine.Ole SchüttAdd missing libint dependency to DC-DFT and EC tests
26180e8 (-1139)abussyRI-HFX| better memory usage when printing RI-HFX
8c0411e (-1140)OKManual generation works fine.Matthias KrackResort to leak check only
5278d96 (-1141)Matthias KrackResort to leak check only
91e7af0 (-1142)Fabian BelleflammeEC| Adjust regtest and coding convention
e7ab7ad (-1143)Matthias KrackDisable libvori and libxsmm explicitly for Darwin-aarch64
f5e83b7 (-1144)OKManual generation works fine.Tiziano Müllerdata: add pob-rev2 basis sets and ECP (#2315)
eb72e4c (-1145)fbelleEC| Variational Density-Corrected DFT (DFT) (#2322)
454c284 (-1146)Matthias KrackFix invalid FFTW include path
4505659 (-1147)Frederick SteinFix convention checker and threshold (#2324)
c2dc0ed (-1148)OKManual generation works fine.Frederick SteinMake pointers contiguous to fix gcc8 (#2319)
b41f84f (-1149)abussyRI-HFX| minor memory usage improvement
8b06a4d (-1150)Matthias KrackAdd toolchain flag for MPICH device
77a50e6 (-1151)Frederick SteinFix intel compiler
68e7d5f (-1152)Ole SchüttToolchain: Hardcode cp2k.org in download helper
d6c4295 (-1153)Ole SchüttToolchain: Download all package from cp2k.org
efffbaa (-1154)Ole SchüttToolchain: Remove options for installing development versions
8ad26fd (-1155)Frederick SteinRefactor the PW package (#2316)
9368edd (-1156)OKManual generation works fine.Matthias KrackFix generic build for ELPA
b7650e8 (-1157)Matthias KrackEnable toolchain build for target CPU with Intel
5e8e3f3 (-1158)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
1f20e2b (-1159)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
270e00f (-1160)Matthias KrackEnable toolchain build for target CPU
a1070fe (-1161)OKManual generation works fine.Matthias KrackUpdate arch files
38c8f40 (-1162)Matthias KrackMove -fsanitize flag
e2bd27a (-1163)OKManual generation works fine.Matthias KrackUpdate arch file for leak check
848fd4f (-1164)OKManual generation works fine.Matthias KrackFix syntax error
2616d1f (-1165)OKManual generation works fine.Ole SchüttDashboard: Add address sanitizer test
df0696d (-1166)Ole SchüttMake address sanitizer happy
faca744 (-1167)Ole SchüttDocker: Add address sanitizer test
99df2e6 (-1168)Matthias KrackUpdate arch file
a07564e (-1169)Matthias KrackSwitch to latest cmake release 3.24.2
78096bc (-1170)OKManual generation works fine.Matthias KrackSwitch to latest OpenMPI release 4.1.4
2a8b4f8 (-1171)Matthias KrackSwitch to latest GNU compiler release 12.2.0
b3da734 (-1172)OKManual generation works fine.Frederick SteinRefactor accessing components of the matrix struct
556e6c8 (-1173)Frederick SteinFurther refactoring of the fm package (#2294)
fb438e6 (-1174)OKManual generation works fine.Matthias KrackMake exponent integer and add more validity checks
948733f (-1175)OKManual generation works fine.abussyRI-HFX| Added PRINT section for density and RI integrals
6aa78c0 (-1176)Matthias KrackReduce runtime for performance tests
4373476 (-1177)OKManual generation works fine.Matthias KrackUpdate dashboard (CRAY performance tests)
cd30829 (-1178)OKManual generation works fine.Matthias KrackRetire Intel 22.1 regression tester
1ca6ba6 (-1179)OKManual generation works fine.Dr. Mathieu TaillefumierAdd extra check for mutually exclude giving U (or J) and U_MINUS_J parameters
378308f (-1180)Dr. Mathieu TaillefumierRemove unnecessary check
821529d (-1181)Dr. Mathieu TaillefumierMinor changes
80f9abb (-1182)Dr. Mathieu TaillefumierRemove __SIRIUS conditional code
86aeba6 (-1183)Dr. Mathieu TaillefumierEnable sirius support of dft+U
e711b3a (-1184)Ole SchüttDocker: Fix and update Intel oneAPI test
561bb86 (-1185)Matthias KrackAdd Wigner 3-j symbols
d529ce5 (-1186)OKManual generation works fine.abussyUpdated Eiger arch file
60e7897 (-1187)Ole SchüttRemove unnecessary critical regions to help ifx compiler
70ce0ff (-1188)Juerg HutterxTB short range Coulomb: use special neighbor list (#2287)
fd7edf4 (-1189)Ole SchüttDBM: Add HIP support to standalone Makefile
abf5dcc (-1190)OKManual generation works fine.Frederick SteinFix convention checks
49635b3 (-1191)OKManual generation works fine.Matthias KrackUpdate arch files (COSMA v2.6.1 -> v2.6.2)
bd915bf (-1192)Frederick SteinAdd interface to COSMA's pzgemm (#2283)
a629d24 (-1193)OKManual generation works fine.Frederick SteinBump COSMA to version 2.6.2
4ddb46c (-1194)OKManual generation works fine.Ole SchüttFix conventions suppression for cp_fm_gemm
594a1fd (-1195)Frederick SteinFix intent of POINTER
b201fcf (-1196)OKManual generation works fine.Frederick SteinAdd switch for local DGEMM calls (#2279)
240b584 (-1197)OKManual generation works fine.Frederick SteinRemoval of never used parameter and process maps (#2278)
d348ce2 (-1198)OKManual generation works fine.Frederick SteinRefactoring of the fm module (#2277)
bee770e (-1199)Frederick SteinReduce communication of degenerate part of MP2 (#2276)
67eb5b1 (-1200)OKManual generation works fine.abussyLow-scaling post-HF| fix small bug with sparsity pattern of density matrices
6ab37bb (-1201)OKManual generation works fine.Frederick SteinFix thresholds
d56aa67 (-1202)OKManual generation works fine.Frederick SteinAdd RPA gradients (#2271)
762a309 (-1203)Juerg HutterxTB and sTDA cutoff for short range Coulomb term (#2273)
eb97e8d (-1204)Taillefumier MathieuSIRIUS: Add support for libvdwxc
6a17118 (-1205)Ole SchüttAdjust thresholds in tests/QS/regtest-gapw-4
98100e4 (-1206)OKManual generation works fine.Matthias KrackFix folder name
78e4212 (-1207)OKManual generation works fine.abussyStore derivative 3c tensors in compressed format
332c91b (-1208)Juerg HutterInput for nproc<=4 consistent (#2266)
7ff32b6 (-1209)Ole SchüttToolchain: Switch to official spglib repro
bccce06 (-1210)Juerg HutterRaman Intensities for harmonic vib. analysis (Beliz) (#2263)
f35f786 (-1211)Matthias KrackUpdate arch files
350aa13 (-1212)OKManual generation works fine.Ole SchüttAdjust NUM_FV_STATES in He-full-potential.inp
5fccb25 (-1213)Ole SchüttInput: Add check against empty enum labels
ded91ae (-1214)Ole SchüttToolchain: Upgrade to SIRIUS 7.3.2
974e9e8 (-1215)Jannik Buhrfix typo in docstring
6510372 (-1216)OKManual generation works fine.Ole SchüttRemove pre-commit-config.yaml, use 'make pretty' instead
c3da73e (-1217)Ole SchüttDBM: Touchup find_best_nrow_shards and tests
f8fdf65 (-1218)OKManual generation works fine.alazzaroInclude Mi250 GPU
f96081f (-1219)Alfio LazzaroAdd Mi250 GPU support (#2255)
d96d251 (-1220)OKManual generation works fine.Ole SchüttDBM: Change hash function to Cantor pairing
e50bdd6 (-1221)Ole SchüttDBM: Add checksum validation to miniapp
245edd6 (-1222)Ole SchüttDBM: Switch to 2D sharding for better OpenMP data locality
d084757 (-1223)Matthias KrackAdd abort message
da366e2 (-1224)OKManual generation works fine.Matthias KrackAdjust tolerance
8bb6afe (-1225)OKManual generation works fine.Ole SchüttDBM: Add extra brackets to make icc happy
260e8c7 (-1226)Ole SchüttDBM: Re-add lost 4x4x4 benchmark
2174242 (-1227)OKManual generation works fine.Matthias KrackFix INTENT attribute
58f0607 (-1228)OKManual generation works fine.Frederick SteinSpecialize calculate_wavefunction to a single gaussian (#2247)
a525afc (-1229)Matthias KrackAdd test for Intel/MKL 22.2 (2021.6.0)
5127a7d (-1230)OKManual generation works fine.Matthias KrackFix INTENT attribute
615aca1 (-1231)Ole SchüttDBM: Add contraction-like benchmarks to miniapp
1b908eb (-1232)Ole SchüttDBM: OpenMP parallelize dbm_comm_iterator_start
2a939a6 (-1233)Ole SchüttDBM: OpenMP parallelize compute_rows_max_eps
fd86e66 (-1234)Ole SchüttDBM: Fix compilation with GCC 7
9a2d883 (-1235)OKManual generation works fine.Hans PabstDBM/benchmark: minor enhancements (#2242)
52ce71a (-1236)OKManual generation works fine.Matthias KrackUpdate arch file
8e1155f (-1237)OKManual generation works fine.Matthias KrackAlign printout of the atomic coordinates
ab6471d (-1238)OKManual generation works fine.Matthias KrackRevise and tag MOLSYM printout
11eb9ba (-1239)OKManual generation works fine.Matthias KrackAdjust tolerances
e985c5b (-1240)Matthias KrackUpdate arch files
726aecf (-1241)Matthias KrackOpenBLAS 0.3.20 -> 0.3.21
dbc548b (-1242)Matthias KrackWrite proper error message
14402e6 (-1243)OKManual generation works fine.Ole SchüttDBM: Towards better OpenMP of dbm_multiply
2042d17 (-1244)Ole SchüttDBM: Store packed blocks with summmation/free indices
cf3e9ff (-1245)Ole SchüttDBM: Update readme
bb2d63e (-1246)Ole SchüttDBM: Fix print stats in miniapp
0b39f67 (-1247)Ole SchüttDBM: Remove norm caching to simplify code
5e6bfb3 (-1248)OKManual generation works fine.Jan Wilhelmrefactoring GW/RPA k-point code (#2231)
4528110 (-1249)OKManual generation works fine.Juerg HutterVibrational analysis: refactoring, prepare for Raman intensities (#2230)
eb8545b (-1250)Jan Wilhelmautomatically extrapolate k-point mesh size for periodic GW calculations (#2229)
ec9b4a4 (-1251)OKManual generation works fine.abussyFix threshold
840caac (-1252)abussyXAS_TDP| Allow the dumping of an excited state AMEW into a restart file
4a74572 (-1253)abussyRPA| limit time spent for low-scaling regtests
6e29d70 (-1254)OKManual generation works fine.Matthias KrackFix build with shared libs
277760f (-1255)OKManual generation works fine.Matthias KrackAdd periodicity cell printout
2de0518 (-1256)OKManual generation works fine.Matthias KrackUpdate arch files (COSMA 2.6.1)
7a80486 (-1257)Frederick SteinBump COSMA to version 2.6.1 (#2217)
a713c85 (-1258)OKManual generation works fine.abussyRI-RPA| Allow for XC correction in ADMM RI-RPA
dbdf36f (-1259)OKManual generation works fine.Frederick SteinAdjust threshold (#2214)
1f5c341 (-1260)OKManual generation works fine.Frederick SteinFix threshold (#2213)
b6e5f42 (-1261)Frederick SteinAccelerate new SOS-MP2-gradient regtests (#2212)
58535af (-1262)OKManual generation works fine.Frederick SteinFix dashboard (#2210)
35eee55 (-1263)OKManual generation works fine.Frederick SteinImplement SOS-MP2 Gradients (#2208)
3150b46 (-1264)OKManual generation works fine.Juerg HutterAdjust regtest (#2206)
04d8384 (-1265)OKManual generation works fine.Matthias KrackUpdate arch files (COSMA 2.6.0)
00065fb (-1266)OKManual generation works fine.Juerg HutterOptionally switch off ADMM XC correction in TDDFPT kernel (#2205)
83879e1 (-1267)OKManual generation works fine.Ole Schüttprecommit: Add type annotations to precommit.py
8c9193c (-1268)Ole Schüttprecommit: Ignore .log files
48dc2d0 (-1269)Frederick SteinBump COSMA to version 2.6.0 (#2198)
866bbfb (-1270)OKManual generation works fine.Juerg HutterTDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)
c2e3623 (-1271)abussyAdapt regtest threshold
5bb27df (-1272)OKManual generation works fine.Ole SchüttRestore version number for development branch
30cb227 (-1273)abussyRI_HFX| fix RI_FLAVOR test with smearing
bc645f8 (-1274)abussyRefactoring of the ADMM environment
b9f877a (-1275)OKManual generation works fine.abussyStop the user from using non-implemented TDDFT kernels
278eed1 (-1276)OKManual generation works fine.Juerg Hutterdef2 based MOLOPT all electron/small core pp basis sets for PBE (#2193)
0eed7cc (-1277)OKManual generation works fine.abussybetter copies
8ed2d75 (-1278)OKManual generation works fine.Ole SchüttManual: Add 2022.1 release
efaae6c (-1279)OKManual generation works fine.Matthias KrackUpdate arch files
2caeb6f (-1280)OKManual generation works fine.Ole SchüttDBM: Fix array bounds of per_thread_counters
ba9089a (-1281)Frederick SteinFix 2nd order GAPW properties (#2189)
f1821e6 (-1282)OKManual generation works fine.Ole SchüttRemove version number from development branch
20fe009 (-1283)OKManual generation works fine.abussyOptionally print peak memory usage after each MD/Opt step
df9cb2e (-1284)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v2.3.0
f72f471 (-1285)OKManual generation works fine.Matthias KrackAdd QS/regtest-gapw_xc to keepalive blacklist
ef048ce (-1286)Matthias KrackAdd requirement libint for regtest-tddfpt
35df5c5 (-1287)Juerg HutterAdd missing electron count to I-q26 and At-q26 potentials (#2182)
f515968 (-1288)OKManual generation works fine.Juerg HutterGAPW/GAPW_XC regtest margin and code conventions (#2181)
30093aa (-1289)OKManual generation works fine.Ole SchüttDBM: Speedup GPU kernel for tall and skinny blocks
b1c14e6 (-1290)OKManual generation works fine.Juerg HutterGAPW/GPAW_XC (#2178)
cc2b7bf (-1291)OKManual generation works fine.Matthias KrackRemove obsolete auxiliary math routines
8cd0e9d (-1292)Matthias KrackCheck vector length
8e1146a (-1293)Matthias KrackInitialize energy components
fb5b8f2 (-1294)OKManual generation works fine.Matthias KrackPrint input selection for PERIODIC_EFIELD in output
32ccd55 (-1295)OKManual generation works fine.Ole SchüttFix name collision due to dbm_tests
80ba986 (-1296)Ole SchuettDBM: Call MPI_Dims_create in dbm_miniapp
b8ba7d1 (-1297)Ole SchuettDBM: Fix missing hashtable fields in dbm_copy
220241f (-1298)Ole SchüttDBM: Add LIBTEST for dbm_multiply
db61127 (-1299)OKManual generation works fine.Matthias KrackUpdate arch files
0d952f3 (-1300)Matthias Kracklibvori 220607 -> 220621
4346551 (-1301)OKManual generation works fine.Martin BrehmVoronoi Update
2a94081 (-1302)OKManual generation works fine.Matthias KrackRead cell parameters from REFTRAJ file generated with dumpdcd
74a3d43 (-1303)Matthias KrackFix typos
dd075f9 (-1304)Matthias KrackWrite comment line compliant with REFTRAJ format
86abca1 (-1305)OKManual generation works fine.Ole SchüttDBM: Make CUDA kernel slightly less naive
3b3e914 (-1306)Ole SchüttDBM: Fix printf of int64_t
9e83e04 (-1307)OKManual generation works fine.Ole SchüttDBM: Reduce hash table collisions
80b61f0 (-1308)Ole SchüttDBM: Over-allocate GPU buffers
642ca35 (-1309)Ole SchüttDBM: Transpose blocks to favor outer-product style multiplication
beca748 (-1310)Ole SchüttDBM: Turn miniapp into useful benchmark
982fd8e (-1311)Ole SchüttDBM: Add statistics about block multiplications
0dcb854 (-1312)OKManual generation works fine.Matthias KrackUpdate arch file
da6a0b7 (-1313)OKManual generation works fine.abussyRPA| low-scaling: change in batching strategy
7794d63 (-1314)OKManual generation works fine.Sergey ChulkovFix missing MPI collectives in k-points DOS routine. Add NDIGITS keyword to control DOS precision
2b8d33e (-1315)Alfio LazzaroProtect again empty blocks
0ec9408 (-1316)OKManual generation works fine.Alfio LazzaroUpdate DBCSR
67345dd (-1317)Alfio LazzaroPretty
c44b370 (-1318)Alfio LazzaroUse dgemm instead of intrinsics
316fbd5 (-1319)Alfio LazzaroRemove Experimental HIP
063141d (-1320)Matthias Kracklibvori 210412 -> 220607
afe23c7 (-1321)Harald Forbertfix memory leak in new localization
2b3941e (-1322)OKManual generation works fine.Holly JudgeAdd get_cell and get_qmmm_cell to libcp2k
6c59600 (-1323)Ole SchüttSpeedup NEWTON-X regtests
2a93ef0 (-1324)Harald Forbertfix conventions
9b7da12 (-1325)OKManual generation works fine.abussyRPA| small i/o changes
8f7e570 (-1326)Matthias KrackPreserve suppression of keepalive mode after split of test directories
278fffb (-1327)hforbertLocpowf (#2154)
aaa3bad (-1328)Matthias KrackAdjust format for aligned printout
835e49a (-1329)Frederick SteinAdd accidentally fully removed test directory (#2152)
103e470 (-1330)Matthias KrackDefine missing keyword (#2150)
c95bc90 (-1331)Ole SchüttShell: Extend input buffer to 1024 characters
745c77d (-1332)Hans Pabstocl: removed installation warning about OpenCL backend (#2148)
9bef181 (-1333)OKManual generation works fine.Frederick SteinSplit test directory (#2147)
c0d14fd (-1334)Frederick SteinWFC: Some refactorings (#2143)
0246766 (-1335)OKManual generation works fine.Jan Wilhelm4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints
a1b2a5c (-1336)Anna HehnPrintout for INITCOND for NEWTONX
bcc0575 (-1337)OKManual generation works fine.Ole SchuettDocker: Fix Error message on i-pi test
cde3636 (-1338)Ole SchuettDocker: Fix revision on coverage test
0893e75 (-1339)OKManual generation works fine.abussyRPA| Low-scaling gradients
dfd5341 (-1340)OKManual generation works fine.Frederick SteinMP2: Add more solvers (#2142)
cea7bbc (-1341)OKManual generation works fine.Matthias KrackUse optional argument only if present
f72b3b9 (-1342)Matthias KrackReplace CPASSERT by CPABORT
96161d2 (-1343)Matthias KrackFix garbage print
1b05dea (-1344)Alfio LazzaroRemove RMA tests
54a8466 (-1345)Alfio LazzaroEnable RMA tests for any number of ranks (#2129)
e1ebf74 (-1346)OKManual generation works fine.PibemandenAdded Mulliken and Hirshfeld charges to the results framework
433c71f (-1347)Frederick SteinMP2: Improve communication and memory management (#2137)
45b7174 (-1348)OKManual generation works fine.Jan Wilhelmonly sum over neighbor cells if periodic boundary conditions are (#2136)
c5bc1da (-1349)OKManual generation works fine.Ole SchüttDBT: Fix array bounds in dbt_reshape
9cdd11d (-1350)OKManual generation works fine.Ole SchüttDBT: Rewrite dbt_reshape for OpenMP
3c62357 (-1351)Ole SchüttFix OpenMP of dbt_reserve_blocks calls
cf49497 (-1352)Ole SchüttDocker: Touch up caching
403de91 (-1353)Ole SchüttToolchain: Ignore Intel compiler warning #279
fedce27 (-1354)OKManual generation works fine.Ole SchüttAdd OpenMP to most of the tensor code
88f495e (-1355)Ole SchuettReplace clock_gettime() with omp_get_wtime()
3d29584 (-1356)OKManual generation works fine.Matthias KrackAdd serial arch file for Darwin arm64 (Apple M1)
2b4c62a (-1357)OKManual generation works fine.Matthias KrackLIBXC 5.2.2 -> 5.2.3
9c6eb67 (-1358)OKManual generation works fine.Ole SchüttDocker: Fix PostgreSQL install for AiiDA test
9ec910f (-1359)Ole SchüttDocker: Switch Gromacs branch master -> main
12340c4 (-1360)Ole SchüttToolchain: Use append_path with MPICH for compatibility with Shifter
699554e (-1361)OKManual generation works fine.chrisahartCDFT: Fix uninitialized variables dr_pw and origin
4bf0fc6 (-1362)Matthias KrackDo not generate arch files if requested
a35688f (-1363)Matthias KrackAdaptations for Darwin
e368cf3 (-1364)Juerg HutterOPTBAS: use cimpatible fm_struct (#2115)
d19b00a (-1365)OKManual generation works fine.chrisahartCDFT forces based on Hirshfeld partitioning of the electron density (#2111)
6fcab5a (-1366)OKManual generation works fine.Matthias KrackUpdate arch files
5e7252e (-1367)OKManual generation works fine.Ole SchüttDocker: Set unlimited stack size only for Intel compiler
8879fa2 (-1368)Ole SchüttFix conventions
406ed2e (-1369)Ole SchüttDocker: Fix libmpi check
4db2fe8 (-1370)Ole SchüttAdjust tolerance of H2O_pao_exp_cluster_MD.inp
c9ac585 (-1371)OKManual generation works fine.Matthias KrackSpFFT 1.0.5 -> 1.0.6
b4c08d0 (-1372)Matthias KrackSpLA 1.5.3 -> 1.5.4
bcfc1c8 (-1373)OKManual generation works fine.Ole SchüttDocker: Add script for building Docker Hub images
7cc9bee (-1374)Ole SchüttToolchain: Link MPI dynamically
895ec07 (-1375)Ole Schüttprecommit: Upgrade to Ubuntu 22.04
fd9656a (-1376)Ole SchüttDocker: Upgrade to Ubuntu 22.04
2f521c8 (-1377)Matthias KrackAdjust tolerances
5c7db59 (-1378)Matthias KrackGCC 11.2 -> 12.1
13fcfd8 (-1379)OKManual generation works fine.Juerg HutterOptbas bug fix (#2105)
cdf7183 (-1380)OKManual generation works fine.Ole SchüttDashboard: Add test for Intel oneAPI
7b909a0 (-1381)Ole SchüttDocker: Add test for Intel oneAPI
ccdbba7 (-1382)Ole Schüttregtesting: Add --skipdir option to do_regtest.py
b4c4f02 (-1383)OKManual generation works fine.Juerg HutterOptBas fix work matrix blacs context (#2102)
c9160ba (-1384)OKManual generation works fine.abussyLaplace MP2| Small bug fix with stress tensor + refactoring
4eb5f9a (-1385)OKManual generation works fine.Matthias KrackAdjust tolerance
493e0c1 (-1386)OKManual generation works fine.Taillefumier MathieuMP2: Release SPLA memory and always use generic integrate/collocate for distributed grids
532c618 (-1387)OKManual generation works fine.Ole SchüttDocker: Re-enable keepalive mode for GPU regtest
cbe38c2 (-1388)Alfio LazzaroUpdate DBCSR to v2.3.0-rc1
701e9bc (-1389)OKManual generation works fine.Frederick SteinFix passed bounds (#2094)
4e8ae07 (-1390)OKManual generation works fine.Juerg HutterRemove unused code in xTB response force (#2092)
f369a0f (-1391)OKManual generation works fine.Matthias KrackAdd unit option
f709b9e (-1392)Matthias KrackUpdate description
d806034 (-1393)OKManual generation works fine.Frederick SteinFix MP2 gradients with different block sizes (#2089)
2d15f91 (-1394)OKManual generation works fine.Frederick SteinCleanup offload_gemm (#2086)
2fc723e (-1395)Ole SchüttFix conventions
57db85b (-1396)Ole SchüttFix HIP on CUDA build
9eaad38 (-1397)OKManual generation works fine.Ole SchüttDocker: Use system gcc except for test_openmpi-psmp
2d8b2ec (-1398)OKManual generation works fine.Matthias KrackRemove arch file
2a62c94 (-1399)Ole SchüttDocker: Add workaround for HIP installer
a166711 (-1400)Ole SchüttToolchain: Fix caching in install_elpa.sh
452edd3 (-1401)Ole SchüttPW: Fix filename of gpu kernels
6872f7d (-1402)Ole SchüttBuild CUDA and HIP with -Wall -Wextra -Werror
04bdf03 (-1403)OKManual generation works fine.zc62Correct the description of `whittaker_c0a` (#2078)
7c0d5bc (-1404)OKManual generation works fine.abussySOS-MP2| Small bug fix + performance opt
85288d7 (-1405)OKManual generation works fine.Hans PabstUpdated section about OpenCL Devices (#2075)
f37954c (-1406)OKManual generation works fine.Jan Wilhelmk-points for the GW self-energy (#2073)
f7c1f9c (-1407)OKManual generation works fine.Hans PabstGenerate ARCH-files with OpenCL enabled (#2065)
7d56303 (-1408)OKManual generation works fine.abussyTDDFPT| fix HFX energy and forces
a7bcd4e (-1409)OKManual generation works fine.Juerg HutterBasis optimization refactoring (#2071)
6f2c231 (-1410)OKManual generation works fine.Matthias KrackUpdate arch files: PLUMED 2.7.2 -> 2.8.0
c97a8d2 (-1411)Ole SchüttToolchain: Upgrade to Plumed 2.8.0
b5e7ecb (-1412)Ole SchüttStabilize Fist/regtest-plumed2/water.inp
e97efa5 (-1413)OKManual generation works fine.Juerg HutterRefactoring of basis set optimization code (#2068)
42d4634 (-1414)Hans Pabstc11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (#2066)
a1dac8c (-1415)Ole SchüttDocker: Enable test_cp2k_dcd.py in ASE
b91a412 (-1416)Hans PabstRelated to #2055: omit include path which can cause wrong MPI.mod with GNU Fortran (#2064)
cc2ee1b (-1417)OKManual generation works fine.abussyFix MP2 io
1cf8ef6 (-1418)OKManual generation works fine.Hans Pabsttoolchain: support Intel MPI with GNU Compiler Collection (#2055)
baec815 (-1419)OKManual generation works fine.Hans PabstFixed directory path (#2052)
62bb9b2 (-1420)OKManual generation works fine.Matthias KrackSelect legacy device
44630b5 (-1421)Matthias KrackToolchain: MPICH 3.3.2 -> 3.4.3
9d664f5 (-1422)OKManual generation works fine.Ole SchüttRemove support for libsmm as it was superseded by libxsmm
2121b17 (-1423)Ole SchüttToolchain: Remove deprecated libxsmm_generator (thanks zc62)
3f9ddcb (-1424)Ole SchüttToolchain: Fix typo in install_elpa.sh (thanks zc62)
0c53677 (-1425)Ole SchüttConventions: Suppress false warnings about uninitialized usage
ace8820 (-1426)Ole SchüttAdjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp
aa9c8d9 (-1427)OKManual generation works fine.Frederick SteinFix threshold (#2042)
a8f3eab (-1428)OKManual generation works fine.abussyRI_HFX| correct small bug in batched contraction
932cbd0 (-1429)Frederick SteinFix coding conventions (#2040)
719a107 (-1430)Ole SchüttDashboard: Add test for generic toolchain
8e162c4 (-1431)Ole SchüttDocker: Add generic test and prod files
8579f4e (-1432)Frederick SteinRemove unnecessary MARK_USED macros (#2038)
c73f66f (-1433)OKManual generation works fine.Frederick SteinAdd stress tensor terms with 2nd order Laplace functionals (#2037)
721f5f9 (-1434)abussyImplementation of low-scaling SOS-Laplace MP2 forces
02040bf (-1435)Frederick SteinFix thresholds (#2036)
d14dce1 (-1436)OKManual generation works fine.Hans PabstDBM: improved miniapp makefile (#2035)
d38e67f (-1437)Hans PabstPrettify (#2034)
1336b54 (-1438)OKManual generation works fine.Matthias KrackFix work array size
94f77d7 (-1439)Ole SchüttOffload: Move includes to fix __OFFLOAD
ab3d7a3 (-1440)Frederick SteinAdd wb97x2 (Anna Hehn) (#2030)
c1a0131 (-1441)Alfio LazzaroUpdate DBCSR v2.3.0-rc0 (#2011)
956b57e (-1442)OKManual generation works fine.Ole SchüttARCH: Migrate CRAY-XC50-gnu.psmp to -D__OFFLOAD_CUDA
0384af6 (-1443)Ole SchüttMigrate to centralized __OFFLOAD_CUDA/HIP flags
f81289a (-1444)dependabot[bot]Bump minimist from 1.2.5 to 1.2.6 in /tools/precommit
bfa5be9 (-1445)Matthias KrackDo not use PW_CUDA
479c46c (-1446)OKManual generation works fine.Ole SchüttToolchain: Stop linking libgslcblas
ddacd51 (-1447)Matthias KrackDrop libgslcblas
32b7924 (-1448)Matthias KrackUpdate link order (#1826)
ae9f668 (-1449)OKManual generation works fine.Matthias KrackOpenBLAS 0.3.19 -> 0.3.20
9f6ed41 (-1450)OKManual generation works fine.Harald Forbertfix intent in dgemm offloading
9901c36 (-1451)OKManual generation works fine.abussyRI_HFX| fix stress tensor bug
349cba1 (-1452)OKManual generation works fine.Hans PabstOffload: account for OpenCL (#2016)
2efd1c6 (-1453)Ole Schüttgrid: Make GPU backend also available for HIP
a8ecf2a (-1454)Ole Schüttgrid: Migrate GPU backend to offload_runtime.h
bd97964 (-1455)OKManual generation works fine.Ole SchüttMakefile: Use .cu extension also for HIP kernels
dc175cd (-1456)Ole SchüttDashboard: Fix host of hip-rocm-build test
ea5bbbc (-1457)Ole SchüttDashboard: Add HIP ROCm build test
4cf822d (-1458)Ole SchüttDocker: Add build test for HIP-ROCm
3280015 (-1459)OKManual generation works fine.Hans Pabstdbcsr-acc: allow unknown gpu (#2012)
86ecd84 (-1460)OKManual generation works fine.Hans Pabstdbcsr-acc: revised build_dbcsr (#2010)
75771c7 (-1461)OKManual generation works fine.Juerg HutterCP2K_FLAGS output regularized (#2009)
0ecbbe5 (-1462)OKManual generation works fine.Ole SchüttDBM: Fix resizing logic for device buffers
820d80c (-1463)OKManual generation works fine.abussyRI_HFX| much better sparsity management in RHO flavor forces
8eb97d5 (-1464)Hans Pabstdbm: minor correction related to miniapp (#2004)
0178be2 (-1465)Frederick SteinRefactor xc package (#2003)
074125a (-1466)OKManual generation works fine.Matthias KrackUpdate arch file (use cuda)
003e52f (-1467)Ole SchüttPW: Avoid confusing make with empty pw_gpu module
ff401dc (-1468)Ole SchüttMotion: Simplify NPT_IA ensemble
a564af0 (-1469)Clabaut PaulMotion: Barostat npt for frozen atoms in absolute coordinate
b084517 (-1470)OKManual generation works fine.Ole SchüttDBM: Fix CUDA performance regression
8525f18 (-1471)Mert-csrgUpdate input_cp2k_qmmm.F
a400cd2 (-1472)OKManual generation works fine.Ole SchüttTDDFT: Fix single precision float
4cbb324 (-1473)Ole SchüttDBM: Add HIP backend
85bb107 (-1474)Ole SchüttDBM: Migrate to offload_runtime.h
05cf8f2 (-1475)Ole SchüttOffload: Rename offload_set_device -> offload_activate_chosen_device
6a44e63 (-1476)Ole SchüttOffload: Rename offload_operations.h offload_runtime.h
37ad26f (-1477)OKManual generation works fine.Ole SchüttToolchain: Disable DBCSR_ACC for HIP/ROCm
66eea6d (-1478)Ole SchüttFix HIP/ROCm compilation some more
e563fa0 (-1479)Taillefumier Mathieucompilation fixes (#1987)
cc8ca8c (-1480)OKManual generation works fine.Ole SchüttDocker: Postpone hip/rocm regtests until container execution
391b09e (-1481)Ole SchüttDocker: Remove libvori from i386 test
74473a6 (-1482)Ole SchüttDocker: User build context for precommit test
e861a83 (-1483)Ole SchüttDocker: Move install dir to /opt/cp2k
3c36206 (-1484)Matthias KrackRecover LIBS lines
2a6a959 (-1485)Juerg HutterTDDFT: enable state following using transition charge finger print (#1991)
03d3595 (-1486)Matthias KrackFix link order
df37791 (-1487)Matthias KrackUpdate arch files for regression testing
9977bfd (-1488)OKManual generation works fine.Ole SchüttOffload: Add offload_fft.h and migrate pw/gpu
9e2127c (-1489)Ole SchüttOffload: Simplify offload_operations.h
4444c6a (-1490)Ole SchüttMakefile: Extend file naming convention to include HIP
f45c38a (-1491)OKManual generation works fine.Hans PabstDBCSR: generate dependency depending on GPUVER (#1986)
76175a8 (-1492)OKManual generation works fine.Ole SchüttDBM: Implement retain_sparsity for dbm_multiply
95ff93a (-1493)OKManual generation works fine.Taillefumier MathieuUse SPLA for offloading dgemm on GPUs in the mp2 module
f24ffc5 (-1494)Juerg HutterOutput dipole method for TDDFT (#1981)
e47857c (-1495)OKManual generation works fine.Frederick SteinFix dashboard (#1980)
710c922 (-1496)OKManual generation works fine.Ole Schüttbenchmarks: Enable ELPA for RI-MP2_ammonia.inp
9212315 (-1497)OKManual generation works fine.Juerg HutterFix TDDFPT dipole form input (#1977)
98ecb99 (-1498)Frederick SteinAdjust tolerances
2e336d1 (-1499)Frederick SteinAccelerate regtests
059c785 (-1500)Frederick SteinFix Memory leaks in psmp
5d1aa75 (-1501)Frederick SteinFix new regtests for psmp
b126326 (-1502)Frederick SteinEnable 1st order stress tensors and 2nd order forces with Laplace-dependent functionals
2823e7c (-1503)Frederick SteinSimplify the code
839adb6 (-1504)Frederick SteinAdd tau-dependent 2nd derivatives
5d3faee (-1505)Frederick SteinUse Fypp to create code for 2nd derivatives XC automatically
fdd6874 (-1506)OKManual generation works fine.Ole SchüttDashboard: Revive generate_regtest_survey.py
18911e0 (-1507)Frederick SteinFix preprocessor macros (#1976)
96926d9 (-1508)Juerg HutterTDDFPT transition dipole calculation: (#1975)
e3747cb (-1509)OKManual generation works fine.Frederick SteinAdd LibXC equivalents to ADMM exchange potentials (#1972)
3ae2ef7 (-1510)OKManual generation works fine.Ole Schüttbenchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms
8301c52 (-1511)OKManual generation works fine.Matthias KrackFacilitate build of a (generic) statically linked CP2k binary
2e63670 (-1512)OKManual generation works fine.Juerg HutterMOLOPT Basis for Au q19, fix Pt q18 (#1969)
22356be (-1513)Matthias KrackRename arch file and make it sourceable
887bb64 (-1514)Matthias KrackRename arch file and make it sourceable
f01ae06 (-1515)Matthias KrackRemove outdated arch file
b4b7b1d (-1516)OKManual generation works fine.Ole SchüttDocker: Run performance tests with -bind-to socket
ed7d596 (-1517)Ole Schüttbenchmarks: Add RI-MP2_ammonia.inp (Frederick Stein)
d8fb891 (-1518)Ole SchüttDocker: Add --shm-size=1g to readme
9f8b4e1 (-1519)OKManual generation works fine.Ole Schüttregtesting: Print test values again to restore survey
d1d1b08 (-1520)OKManual generation works fine.Ole SchüttLink to docker from top level readme and INSTALL.md
0090174 (-1521)OKManual generation works fine.Ole SchüttDocker: Add README and small tweaks
e385615 (-1522)Matthias KrackUpdate arch files
38cbf0e (-1523)Matthias KrackUpdate ELPA version in CRAY arch file
52a7d92 (-1524)Ole SchüttDocker: Add production images
f276815 (-1525)Ole SchüttDocker: User build context for all images
75fc08f (-1526)Ole SchüttToolchain: Upgrade to ELPA 2021.11.002
d40d240 (-1527)OKManual generation works fine.hforbertadd CMD to PINT from richard beckman (#1957)
f2b1148 (-1528)marcellaAdded option in TP-XAS: write a full restart file from the XAS-SCF (#1958)
afe1d75 (-1529)OKManual generation works fine.Frederick SteinMake calculation of total density in calculate_rho_elec optional (#1955)
8fcb233 (-1530)OKManual generation works fine.Matthias KrackUpdate dashboard
d0d3b43 (-1531)Matthias KrackUpdate CRAY-XC50 arch file after Piz Daint maintenance
dc0cc33 (-1532)OKManual generation works fine.Matthias KrackUpdate dashboard
c4c10da (-1533)Matthias KrackUpdate CRAY-XC40 arch file after Piz Daint maintenance
2052087 (-1534)OKManual generation works fine.Ole Schüttgrid: Avoid name collision of C-bound procedures
903cfe9 (-1535)OKManual generation works fine.Juerg HutterSet defaults method dependent for sTDA MN exponents (#1946)
2f1076a (-1536)OKManual generation works fine.Ole SchüttDocker: Install CP2K from docker build context
219eac8 (-1537)Ole SchüttDocker: Move check of benchmark inputs into test_performance.sh
059e8ef (-1538)Ole SchüttRemove old dockerignore file
b290291 (-1539)OKManual generation works fine.Juerg HutterRemove KERNEL FLEX option (#1939)
73726b2 (-1540)Juerg HutterChange units for IR intensities in MODE_SELECTIVE calculations (#1938)
6e81554 (-1541)OKManual generation works fine.Ole SchüttAdjust threshold of H2O-gapw-all_localize_crazy_noortho.inp
ef0058a (-1542)Frederick SteinFix dgemm counters in MP2 (#1934)
a177d9e (-1543)Matthias KrackNo keepalive mode for tests using libvori
6f4da46 (-1544)OKManual generation works fine.Ole SchüttShell: Bump version to signify changed LIBXC section
7d5a36e (-1545)Alfio LazzaroFix Flops rate for output and enable output flush (#1931)
e974820 (-1546)Ole Schuettprecommit: Add simple Makefile formatter
5c1a921 (-1547)OKManual generation works fine.Ole SchüttDocker: Fix convention test
4013113 (-1548)Ole SchüttRemove old Dockerfiles
614d78c (-1549)Matthias KrackUpdate to LIBXC 5.2.2
85e7b7d (-1550)OKManual generation works fine.Eisuke KawashimaPython: PEP8 fixes (#1926)
2e46d64 (-1551)Ole SchüttDocker: Generate dockerfiles for remaining CI tests
b639cfd (-1552)OKManual generation works fine.Frederick SteinBump LibXC to version 5.2.2 (#1924)
1e1c6d4 (-1553)Frederick SteinFix unused variable (#1923)
38b4e3b (-1554)FAILEDCompilation failed.Frederick SteinRemove deprecated sections LIBXC and KE_LIBXC (#1921)
f0d6ce0 (-1555)Ole SchüttDocker: Fix arch of CUDA and HIP tests
7ca881c (-1556)OKManual generation works fine.Juerg HutterGAPW Voronoi integration (#1919)
56719ef (-1557)Alfio LazzaroRemove deprecated HIP functions (#1918)
13e1999 (-1558)OKManual generation works fine.Ole SchüttDocker: Generate dockerfiles for testing CUDA and HIP
ff874fc (-1559)Juerg HutterSeveral small updates (#1916)
2efb191 (-1560)OKManual generation works fine.Ole SchüttDocker: Towards generated Dockerfiles
0076270 (-1561)Ole SchüttToolchain: Fix install_cmake.sh for unsupported architectures
3325af6 (-1562)Ole SchüttDBT: Workaround CCE error
21c490e (-1563)OKManual generation works fine.Dr. Mathieu TaillefumierFix for fft performance regression
2124558 (-1564)OKManual generation works fine.Dr. Mathieu Taillefumieropenmp compilation fix
19aad5a (-1565)Eisuke KawashimaFix various shellcheck warnings
8f2b88f (-1566)Eisuke KawashimaUpdate Fugaku arch file and remove K
42ca893 (-1567)abussyRI_HFX| Simplification/optimization of trace for force evaluations
4308454 (-1568)OKManual generation works fine.Matthias KrackUpdate toolchain for Cray
a823e6e (-1569)Matthias KrackUpdate dashboard
e508eff (-1570)Matthias KrackUpdate gcc compile flags
80edca3 (-1571)Matthias KrackUpdate gcc compile flags
e905fd4 (-1572)Matthias KrackRemove unused compile flag settings
6ed042c (-1573)OKManual generation works fine.Alfio LazzaroProtect against when GPU compilation is requested, but no PW (#1905)
1ff4b5a (-1574)Frederick SteinBump LibXC to version 5.2.0 (#1899)
7c4b398 (-1575)OKManual generation works fine.Matthias KrackUpdate dashboard
cf06797 (-1576)Matthias KrackUpdate GNU and Intel arch files
f309fd5 (-1577)Matthias KrackUse POSIX compliant syntax
22173ba (-1578)Hans PabstIssue #1889: revised PR #1879 (#1898)
17efb48 (-1579)OKManual generation works fine.Eisuke KawashimaFix INTENT of calc_energy_func_der
d199860 (-1580)Matthias KrackAdd arch file for GNU aarch64 (arm64)
afcbbb4 (-1581)OKManual generation works fine.Matthias KrackFix logic for ARM
6312ee1 (-1582)Matthias KrackConsider arch for cmake installation
95f1c5a (-1583)Matthias KrackConsider arch for cmake installation
bcdfd7a (-1584)OKManual generation works fine.Eisuke KawashimaFix typos
7c9ba87 (-1585)Dr. Mathieu TaillefumierUpdate rocm dockerfile
b39dffa (-1586)Dr. Mathieu TaillefumierAdd hip support for fft on gpu (generic interface)
2113ae8 (-1587)OKManual generation works fine.Matthias KrackRetire ARMv7l regression tester
5f1ba90 (-1588)Matthias KrackUpdate dashboard
2ce3ac7 (-1589)OKManual generation works fine.Dr. Mathieu TaillefumierNew version of sirius
986a993 (-1590)OKManual generation works fine.Matthias KrackAdd Intel regtester 22.1
2fca5a0 (-1591)Matthias KrackRetire Intel 21.3 regression tester
d37ae6e (-1592)Dr. Mathieu TaillefumierFix compilation issue on summit
166e202 (-1593)Matthias KrackEnable only one MPI implementation
047e788 (-1594)Matthias KrackUpdate leak suppressions and init file
48a928c (-1595)OKManual generation works fine.Matthias KrackRevise Intel arch file
8b82b5b (-1596)Matthias KrackRevise GNU arch file
9e61525 (-1597)Hans PabstPreparation for LIBXSMM 2.0 (#1879)
6eac975 (-1598)OKManual generation works fine.Matthias KrackCheck for Slurm installation (OpenMPI)
5aca6d4 (-1599)Matthias KrackConfigure OpenMPI --with-pmi flag
3a0bea3 (-1600)Ole SchüttDBM: Workaround CCE error
17d88d9 (-1601)Ole SchüttDashboard: Drop GCC 5
f155f9c (-1602)Hans Pabstdbm: renamed dgemm to dbm_dgemm avoiding symbol/name clashes (#1876)
904a6b0 (-1603)Matthias KrackFix file name
03b33c7 (-1604)Matthias KrackEnable --install-all with Intel compiler
b2a05d9 (-1605)Matthias KrackResolve compiler conflicts and write info
d50a4df (-1606)Matthias KrackExclude intel/intelmpi packages from install-all
2fe1cf6 (-1607)Matthias KrackAssign defaults based on MPI type
7a52abb (-1608)Matthias KrackUse system as default for Intel compiler, MPI, MKL
c43749b (-1609)Matthias KrackToolchain: add more checks for system installation
0384090 (-1610)Matthias KrackRevise toolchain build for Intel/MKL
cdda1a3 (-1611)Ole SchüttDBM/T: Fix various small issues
be4ecb1 (-1612)OKManual generation works fine.Ole SchüttMigrate from DBCSR tensors to DBT
0410ae8 (-1613)Ole SchüttDBT: Add lightweight fork of DBCSR tensor library from Patrick Seewald
82a440d (-1614)Ole SchüttDBM: Add new Distributed Block-sparse Matrix library
48211d0 (-1615)OKManual generation works fine.Ole SchüttToolchain: Build OpenBLAS with NO_AFFINITY=1
e246720 (-1616)Matthias KrackDump log file on non-zero exit
835c08e (-1617)Matthias KrackAdd toolchain flag for log file dump size
7a44e7c (-1618)Matthias KrackDelete unnecessary workaround
56facbb (-1619)Matthias KrackLimit dump for large log files
6c9a7f6 (-1620)Matthias KrackDump log file on non-zero exit code
db04b14 (-1621)OKManual generation works fine.Dr. Mathieu TaillefumierUse generic api for gpu to hide vendor specific api
cbaf0f4 (-1622)Ole Schüttregtesting: Add timeouts to shell communication
e076040 (-1623)Matthias KrackMake blank after -j flag optional
de2e98d (-1624)OKManual generation works fine.Ole SchüttToolchain: Use MPI compiler wrappers also for C and C++
83d825b (-1625)Matthias KrackAdd Intel 21.4 regression tester
cdcb279 (-1626)OKManual generation works fine.Anna HehnAdjusting TDDFT gradient to account for shift of virtual MO space
f27ae55 (-1627)Matthias KrackRecover unintendedly changed file
bf46389 (-1628)Matthias KrackDisable OpenMP only for Cray
6fa5bfa (-1629)Matthias KrackUpdate Cray arch files
8d1cb85 (-1630)Matthias KrackDisable OpenMP for ELPA
5da5e8e (-1631)OKManual generation works fine.Matthias KrackEnable toolchain build for a generic target
85d1ece (-1632)Ole SchüttAdjust tolerance of QS/regtest-ec-force/N2_t06.inp
7f8de52 (-1633)Matthias KrackAdd arch file for serial static ARM64 binary
26f8803 (-1634)OKManual generation works fine.Ole SchüttHFX: Do not rely on block order of tensor iterator
37ab475 (-1635)Ole Schüttupdate to 2022
d240498 (-1636)OKManual generation works fine.Ole SchuettIncrement CP2K development version number
d8d7100 (-1637)Matthias KrackSync CRAY arch files with toolchain
e2bbac8 (-1638)OKManual generation works fine.Michael Bancktools: remove angle brackets from get_revision_number output if .git is absent
f7cb039 (-1639)Ole SchüttAdjust tolerance of QS/regtest-debug-5/h2o_dip20.inp
9102cd4 (-1640)Matthias KrackUnset FORTRAN before libxsmm is built
8488352 (-1641)OKManual generation works fine.Matthias KrackRestrict fix #1840 to Intel
f1ef200 (-1642)Matthias KrackAdd configure flags for ELPA build with MPI/OpenMP on Cray
ee8c129 (-1643)Matthias KrackKeep FFTW_ROOT path from system installation
9c64a65 (-1644)Matthias KrackMake pretty
0e1c7ec (-1645)Matthias KrackUpdate usage description of Intel/MKL arch file
76fbf16 (-1646)Matthias KrackSet compiler commands for Intel/MKL
ea7b3f3 (-1647)OKManual generation works fine.Tiziano Müllertoolchain/sirius: fix CXX_FLAGS override, import patch to fix build issues with CUDA with newer NVHPC packages
885bd66 (-1648)Tiziano Müllertoolchain: bump cmake version
138125e (-1649)Matthias KrackApply fix for toolchain build of libint
2993097 (-1650)OKManual generation works fine.Ole SchüttAdjust tolerance of H2O-hfx-emd-ngs.inp
c6a8d5e (-1651)Ole SchüttPME: Fix instability in get_center on i386
ebb2aed (-1652)Tiziano Müllertoolchain: fallback to CUDA_HOME if CUDA_PATH is not defined
68f0fc6 (-1653)Ole SchüttLRI: Fix uninitialized pointers
1e0ec2a (-1654)Matthias KrackUpdate GNU arch file
5a4eaee (-1655)OKManual generation works fine.Ole Schüttregtesting: Use re.fullmatch for --restrictdir
13da268 (-1656)Tiziano Müllertoolchain: update OpenBLAS to 0.3.19
99008e9 (-1657)OKManual generation works fine.Alfio LazzaroMark HIP and OpenCL as experimental
507a1e5 (-1658)Alfio LazzaroUpdate DBCSR
a65146a (-1659)OKManual generation works fine.Hossam ElgabartyPrint the full covariance matrix of the Wannier spreads
1a364cd (-1660)Hossam ElgabartyUpdate to the .wfx (chargemol, Multiwfn... ) interface.
7ad4caf (-1661)OKManual generation works fine.Matthias KrackFix segmentation faults (#1822)
994ae73 (-1662)Matthias KrackUpdate arch files
bf73dd9 (-1663)OKManual generation works fine.Matthias KrackUpdate to latest ELPA release 2021.11.001
c7b5c26 (-1664)OKManual generation works fine.Ole SchüttRename hfx_get_pmax_val.f90 to avoid name clash
5df9b90 (-1665)Ole SchüttRename message_passing.f90 to avoid name clash
bb3ff93 (-1666)Ole SchüttRename gopt_f77_methods.f90 to avoid name clash
d26c364 (-1667)Ole SchüttRename semi_empirical_int_debug.f90 to avoid name clash
2680de7 (-1668)Ole SchüttInline arnoldi_data_*.f90
0102200 (-1669)Ole SchüttInline dbcsrx/hash_table*.f90
939c733 (-1670)Ole SchüttInline semi_empirical_int_args.f90
2b74801 (-1671)Ole SchüttInline common/sort_m.f90
4987bae (-1672)Ole SchüttRemove unused file call_integrate.f90
8d88851 (-1673)Matthias KrackAdjust tolerance
2ced3ea (-1674)OKManual generation works fine.Frederick SteinAdd mixed potential to MP2 (#1819)
9347a4e (-1675)Matthias KrackUpdate dashboard
e26e4f0 (-1676)OKManual generation works fine.Alfio LazzaroAvoid ELPA for small GPU runs in the benchmarks test (MP2/RPA) (#1818)
067e01a (-1677)OKManual generation works fine.Matthias KrackSwitch to new CRAY-XC50 arch file
be688fe (-1678)Frederick SteinFix length of atom string due to LibXC
6b413b5 (-1679)Frederick SteinMove MP2 printer to WFC section
964a920 (-1680)Frederick SteinFix output from MP2 gradients
8842aa3 (-1681)Matthias KrackWorkaround for multiple definition error (ELPA-2021.11.001.rc1)
67dc77c (-1682)OKManual generation works fine.Alfio LazzaroAvoid ELPA for small benchmarks (#1811)
08c05a7 (-1683)Dr. Mathieu TaillefumierNew version of sirius
99c4a1c (-1684)OKManual generation works fine.Matthias KrackFix typo
c1397ec (-1685)Matthias KrackUpdate arch files
a79bff2 (-1686)Matthias KrackUpdate arch files
ae06594 (-1687)Matthias KrackTry ELPA 2021.11.001.rc1
0846d78 (-1688)abussyRI-HFX| Revert some previous non-scalable changes + small fixes
8e37666 (-1689)annahehnLocal resolution of the identity for excited states (#1801)
67d8c60 (-1690)annahehnKeyword to enable explicit switching off of sTDA exchange (#1805)
d1a37b3 (-1691)OKManual generation works fine.Dr. Mathieu TaillefumierFix mpi_grid_dims settings and valgrind warning
8e6715c (-1692)OKManual generation works fine.Ole SchüttDocker: Add duration to test_performance.sh
b87748f (-1693)Ole Schüttbenchmarks: Add RI-HFX_H2O-32.inp (Augustin Bussy)
7b3f17a (-1694)Ole SchüttToolchain: Update checksum of SIRIUS 7.2.8 tarball
b997f1c (-1695)Matthias KrackFix typo
730363b (-1696)OKManual generation works fine.abussyRI-HFX| Finer tensor batching, uniform treatment of MEMORY_CUT accross Pmat SCF and forces
93e3453 (-1697)OKManual generation works fine.Ole SchüttFix build without libint
9c38bdd (-1698)Ole SchüttToolchain: Fix cuda build with gcc11
e17370b (-1699)Matthias KrackUpdate arch file
5f63bcb (-1700)OKManual generation works fine.Matthias KrackUpdate dashboard
435d968 (-1701)Anna HehnNEWTONX interface - writing CP2K output
60ac3bc (-1702)OKManual generation works fine.Matthias Krackmake "pretty"
f19bc41 (-1703)Matthias KrackDo not use shell mechanism for ec tests
7dcc2ba (-1704)Matthias KrackRecover test (undo #1786)
e502b82 (-1705)Matthias KrackFix duplicated line and indent
faa73d2 (-1706)OKManual generation works fine.Matthias KrackUpdate Intel arch file
2e106a6 (-1707)Matthias KrackUpdate Cray arch file and rename it
ee171cc (-1708)Matthias KrackUpdate GNU arch file (SIRIUS 7.2.8)
2c76f4a (-1709)OKManual generation works fine.Frederick SteinSymmetrize W_mp2
41b3817 (-1710)Tiziano Müllersirius_interface: fix mass, set symbol
cbcfb96 (-1711)Tiziano Müllerlibint: mark p_work_tmp as UNUSED if building without libint
9f7a817 (-1712)cschranHandle two scaling commands in the same way as n2p2
b5b8227 (-1713)cschranAdd analytical stress tensor
e5dc313 (-1714)cschranRemove unnecssary FIST and QS dependence for NNP run
652d16e (-1715)cschranAdd sigma scaling
0704e03 (-1716)cschranModify bias description
5f0312c (-1717)cschranFix units for committee disagreement bias
8dc8904 (-1718)Fabian BelleflammeEC| Adjust regtest
3d88736 (-1719)Taillefumier MathieuNew version of SIRIUS (#1784)
da05a11 (-1720)OKManual generation works fine.Jan Wilhelmremove unused parameters 'routineN' and 'cone'
b4b78c8 (-1721)Matthias KrackRemove obsolete Intel arch file
2c4e813 (-1722)Matthias KrackUpdate dashboard
0214520 (-1723)Matthias KrackMake Intel arch file sourceable
83b1487 (-1724)OKManual generation works fine.Holly JudgeQM/MM: Improve performance by using standard sum in pw_integral_ab
ffa6531 (-1725)Fabian BelleflammeEC| Add print section for EC properties
1e94a9d (-1726)Jan Wilhelmregularized RI for periodic GW; diagonalization and inversion instead of Cholesky decomposition
9dfc5c0 (-1727)OKManual generation works fine.Matthias KrackInclude libvdwxc
8d484e4 (-1728)OKManual generation works fine.abussyRI-HFX| memory management improvements
e33bbad (-1729)OKManual generation works fine.Matthias KrackSwitch GNU regtester to new arch file
1834687 (-1730)Matthias KrackUpdate GNU arch file (switch to latest libxsmm)
d099a73 (-1731)OKManual generation works fine.Matthias KrackRemove obsolete GNU arch files
369e00f (-1732)Matthias KrackAdd path to CP2K libraries
2bc7fea (-1733)Matthias KrackSync GNU arch file with toolchain
126e543 (-1734)Matthias KrackUpdate: elpa 2021.05.001 -> 2021.05.002
b65c338 (-1735)OKManual generation works fine.Hans PabstLIBXSMM 1.17 (#1769)
e92b069 (-1736)Matthias KrackUpdate: SpLA 1.4.0 -> 1.5.2
b10502c (-1737)Matthias KrackUpdate: SpFFT 1.0.3 -> 1.0.5
b96db59 (-1738)Matthias KrackUpdate: spglib 1.16.0 -> 1.16.2
0929036 (-1739)Matthias KrackUpdate: plumed 2.6.2 -> 2.7.3
f081858 (-1740)Matthias KrackUpdate: gsl 2.6 -> 2.7
5a264ed (-1741)OKManual generation works fine.Matthias KrackMerge GNU arch files to one sourceable arch file
b48b44a (-1742)OKManual generation works fine.Ole SchüttFist: Fix angular derivative of GAL21 forcefield
3120b66 (-1743)Ole Schüttprecommit: Add cmake-format
101ec7d (-1744)Matthias KrackAdd link to sidebox
e1f4b59 (-1745)OKManual generation works fine.Matthias KrackDisable checks by default
092bd51 (-1746)OKManual generation works fine.Matthias KrackAdjust tolerance
6ab40c3 (-1747)Matthias KrackSuppress warning if occupation is enforced
8b72b57 (-1748)OKManual generation works fine.Matthias KrackFormat string revised
e26e2d0 (-1749)abussyRI-HFX| Dense contraction optimization + TDDFT forces + flavor switching
76e1f5a (-1750)OKManual generation works fine.Ole Schüttprecommit: Add check for Python shebang
6c3d14b (-1751)Matthias KrackMake Cray arch files source-able
f45d5d9 (-1752)Fabian Ducryfix shebang -> /usr/bin/env python3
cdf7e3b (-1753)OKManual generation works fine.Matthias KrackMake CRAY-XC40 arch file source-able
3fc385d (-1754)OKManual generation works fine.Ole SchüttToolchain: Switch to pre-build cmake binary
5ba31f8 (-1755)Ole SchüttDashboard: Remove defunct testers
100c7f8 (-1756)OKManual generation works fine.Matthias KrackAdjust tolerance
e36e3b6 (-1757)OKManual generation works fine.Ole Schuettfm: Simplify initialization of seed variable
cd2af72 (-1758)Ole Schuettfm: Add comment to cp_fm_init_random about its RNG seed
11fe790 (-1759)Ole SchüttGeneralize mpirank contraints in TEST_DIRS
8fa5b1f (-1760)Ole SchüttToolchain: Pass -allow-unsupported-compiler to nvcc
fa5ede6 (-1761)Ole SchuettAdjust tolerance of HF_gapw_all_LB.inp and H2O-hfx-periodic-ri-truncated.inp
d452835 (-1762)Hans Pabstocl: allow unknown GPU in case of OpenCL backend (#1747)
6227c48 (-1763)OKManual generation works fine.Harald Forbertdeduplicate routines in input_cp2k_dft.F (are already in input_cp2k_loc.F)
9f6dab6 (-1764)OKManual generation works fine.abussyRI-HFX| Fixed a bug leading to wrongly conditionned RI basis sets
3d91d75 (-1765)Edward Ditlermake pretty
15e4a34 (-1766)Edward DitlerNullify dcdr_env%matrix_s, dcdr_env%matrix_t before populating them
0598928 (-1767)Edward DitlerFix in dcdr: Remove STAT= and print statement; replace calls to cp_fm_gemm by cp_gemm; nullify DBCSR matrix
d5199b2 (-1768)OKManual generation works fine.Hans Pabstocl: revised Makefile based build integration with dbcsr (#1744)
9cea0ff (-1769)OKManual generation works fine.Ole SchüttRevive minimax_to_fortran_source.py
67208ce (-1770)Edward DitlerAdd analytical derivatives of MO coefficients wrt nuclear coordinates
33488da (-1771)OKManual generation works fine.Tiziano Müllersirius: initialize before use
d9068a4 (-1772)OKManual generation works fine.abussyRI-HFX| Performance and memory management optimizations
4ef9989 (-1773)OKManual generation works fine.Ole SchüttFix prettify selftest
c4afff9 (-1774)Matthias KrackAdd regression tester for CRAY XC50 (gnu)
59ac996 (-1775)Matthias KrackDowngrade check for ELPA kernel_default to warning
5c07750 (-1776)OKManual generation works fine.Ole SchüttPrettify cp_lbfgs.F
d96e1b0 (-1777)Ole SchüttPrettify using fpretty 0.3.7
2c191f0 (-1778)Ole SchüttUpgrade to fpretty 0.3.7
d7c19c7 (-1779)Matthias KrackAdd regression tester for CRAY XC40 (gnu)
dc0276b (-1780)Hans Pabsttoolchain: MPI warning, CMake dependency, and LIBXSMM update (#1736)
c88c052 (-1781)OKManual generation works fine.Hans PabstFFTW 3.3.10
8074971 (-1782)LauraPint beadwise constraints
f8b881b (-1783)Ole SchüttToolchain: Upgrade to COSMA 2.5.1
51b3ff8 (-1784)Matthias KrackUpdate toolchain to OpenBLAS-0.3.18
e56e7b7 (-1785)OKManual generation works fine.Patrick MelixDoc Update for DFT Poisson Solvers
eeb2cd8 (-1786)Juerg HutterHarris functional MAO: correct printing in parallel case (#1728)
02f022e (-1787)Matthias KrackRelax tolerance further
fedd8c6 (-1788)Juerg HutterHarris Functional with MAOs: Add additional options (#1726)
9a7b4d7 (-1789)OKManual generation works fine.Matthias KrackAdd flag for work base dir
27edb13 (-1790)OKManual generation works fine.Matthias KrackAdjust tolerance
08388a1 (-1791)Matthias KrackRun tests in classic mode failing with keepalive
eb7a397 (-1792)OKManual generation works fine.Matthias KrackUse -n flag common to both mpiexec and srun
d6bc557 (-1793)FaolaNAdded MAX_OPEN_CYCLES keyword in worm MC sampling of helium to avoid getting trapped in open state for too long.
a8e514d (-1794)OKManual generation works fine.Fabian Ducrygpu target for elpa and cray math-mode for cosma
e6ceced (-1795)marcellaLSD and G-space mixing (#1719)
e840aa2 (-1796)OKManual generation works fine.Juerg HutterDipole moments (non periodic) for Harris functionals (#1720)
14356eb (-1797)OKManual generation works fine.Fabian BelleflammeLS: add exit message when convergence is reached
d17a854 (-1798)OKManual generation works fine.Fabian Belleflamme* Harris functional: enable MAO basis for LS solver
a1e222f (-1799)Ole SchüttDocker: Redirect build log in test_coverage.sh
d67e3fe (-1800)Ole SchüttMakefile: Print environment before running tests
d06d995 (-1801)Patrick MelixUpdate &Motion&Constraint&FixAtoms Documentation
5fed491 (-1802)OKManual generation works fine.Ole Schüttregtesting: Fix Python 3.6 compatibility
8eae7e3 (-1803)Ole Schüttregtesting: Fix OpenMPI compatibility
adbf7f0 (-1804)Ole Schüttregtesting: Ignore encoding errors
8802c89 (-1805)Ole Schüttregtesting: Replace status TIMEOUT with TIMED OUT
4ee6346 (-1806)Ole Schüttregtesting: Remove dependency on typing_extensions
ee8e216 (-1807)Ole SchüttAdjust thresholds of QS/regtest-nmr-6/no-gapw-1*
29cc697 (-1808)Matthias KrackAdjust tolerance
72bf2a5 (-1809)Matthias KrackBug fix for parallel runs (#1700)
592eca0 (-1810)abussyRI-HFX| adjust regtests
8d234eb (-1811)OKManual generation works fine.Ole Schüttfftw: Change type of plan to C_PTR
e6dc803 (-1812)abussyRI-HFX| fixing regtests
8d1019c (-1813)Matthias KrackUpdate arch files (LIBXC 5.1.7)
1faf639 (-1814)Matthias KrackUpdate CRAY arch files
3a7db17 (-1815)Ole SchüttDashboard: Retire farming test
545439e (-1816)Ole SchüttDocker: Remove early adoption of do_regtest.py
29435e6 (-1817)Ole SchüttMakefile: Switch test targets to do_regtest.py
3706901 (-1818)Ole Schüttregtesting: Add classic mode to do_regtest.py
51cc574 (-1819)OKManual generation works fine.abussyRI-HFX forces
c346f44 (-1820)OKManual generation works fine.Frederick SteinBump LibXC to 5.1.7
7b34ac6 (-1821)Frederick SteinReorder indices of Gamma_P_ia
1d42b5e (-1822)Matthias KrackAdd further debug options
61af418 (-1823)Matthias KrackAdd INTENT attributes
ab39009 (-1824)Matthias KrackReduce maximum system size for default distance check
32b7dab (-1825)OKManual generation works fine.Fabian BelleflammeAdjust regtests
7afab96 (-1826)Frederick SteinFix gradients if group size>1
7522f25 (-1827)Ole SchüttDocker: Switch Gromacs to use pkgconfig
a968e96 (-1828)Matthias KrackAdjust tolerance
65f4561 (-1829)Frederick SteinFix gradients with subgroups larger than 1
dd928c5 (-1830)Frederick SteinObtain info about group dist only once
33e2602 (-1831)Frederick SteinOMP parallelize copy operations
321be3d (-1832)Frederick SteinPrevent communication if i==k or j==k
4a088f4 (-1833)Frederick SteinAdd tag to sendrecv calls
b76bbc9 (-1834)Frederick SteinRemove unnecessary variables
04553c2 (-1835)Frederick SteinRefactor degenerate pairs
d086d65 (-1836)Frederick SteinRefactor my_B_size
694dfb8 (-1837)Frederick SteinUse dgemm_counter for pdgemm-like multiplications, not just for every dgemm call
ebc1209 (-1838)Frederick SteinUse ASSOCIATE block
c4defec (-1839)Frederick SteinCount more DGEMM calls and communication steps in MP2 gradients
23ccf9d (-1840)Frederick SteinSimplify interface to degenerate orbitals
6abef1d (-1841)Frederick SteinCluster local_aL
4b1dd74 (-1842)OKManual generation works fine.Matthias KrackRestrict default distance check to small systems
dcb34f5 (-1843)Matthias KrackUpdate conventions
05cbb8b (-1844)Matthias KrackAdjust tolerance
40adc59 (-1845)OKManual generation works fine.Matthias KrackCompute interatomic distances only if needed
1694329 (-1846)Matthias KrackDisable check of interatomic distances completely in tests with ghost atoms at atomic positions
eb17c48 (-1847)Matthias KrackPerform check of interatomic distances
ca5348d (-1848)Matthias KrackAdd format string as optional argument
4d3eda9 (-1849)Dr. Mathieu TaillefumierFix initialization of string variables
d61f55c (-1850)FAILEDSomething is wrong.Matthias KrackAdjust tolerances
4ac83d3 (-1851)FAILEDSomething is wrong.Matthias KrackAccelerate test
bfbd41c (-1852)Matthias KrackAdd test input for &BMHFTD section
57e7b78 (-1853)Matthias KrackRevise POL_SCF printout
d062abb (-1854)Matthias KrackEnable different BD values for BMHFTD potential
f0c271f (-1855)FAILEDSomething is wrong.Fabian DucryRemove the lenght restriction of the name
7e159ef (-1856)Fabian DucryImproved description
8fe32df (-1857)Fabian DucryAdd switch to print the atom name instead of the element symbol
7d781ec (-1858)OKManual generation works fine.Matthias KrackRemove unused input keyword ORDER
4e2d5bf (-1859)OKManual generation works fine.Ole SchüttDocker: Exclude SIRIUS from farming test
7ba64be (-1860)OKManual generation works fine.Ole SchüttPrettify qmmm_per_elpot.F
bd0034c (-1861)Ole SchüttToolchain: Fix typo in install_mpich.sh
d3703bf (-1862)FAILEDSomething is wrong.Matthias KrackInitialize/finalize SIRIUS only when used
180a1bf (-1863)Juerg HutterAdjust regtest accuracies (#1679)
5dafa2b (-1864)Matthias KrackMerge WRITE statements
074c6ed (-1865)Matthias KrackMerge if statements
2f1a643 (-1866)FAILEDSomething is wrong.Frederick SteinFix flush for non-i/o ranks
6054451 (-1867)FAILEDSomething is wrong.Frederick SteinAdd time estimates for RI-MP2 calculation, flush memory after writing in MP2 routines
58d4ebb (-1868)Juerg HutterAdjust regtest (#1675)
81a1f6d (-1869)FAILEDSomething is wrong.Juerg HutterAjust regtests and coding conventions (#1673)
6ba77da (-1870)Ole SchüttMakefile: Add includedir to pkg-config
6c79ea3 (-1871)OKManual generation works fine.Ole SchüttDashboard: Add Gromacs QM/MM test
a4597b6 (-1872)Ole SchüttMakefile: Write pkg-config for libcp2k
0fa3d6c (-1873)Ole SchüttToolchain: Link libmpifort explicitly
a938171 (-1874)OKManual generation works fine.Juerg HutterTDDFT Forces (beta version) (#1670)
15378df (-1875)FAILEDSomething is wrong.Frederick SteinFurther simplifications of the Code, Remove one call to 2nd order routines
196c15b (-1876)FAILEDSomething is wrong.Matthias KrackRespect coding conventions
2d2fde0 (-1877)FAILEDSomething is wrong.Matthias KrackFixes for the Intel compiler related to #1664
62b873b (-1878)OKManual generation works fine.fbelleAdding density matrix based conjugate-gradient linear response solver. (#1664)
77c056f (-1879)FAILEDSomething is wrong.Hans Pabstocl: support OpenCL devices in DBCSR (#1662)
525e74a (-1880)FAILEDSomething is wrong.Ole SchüttMP2/RPA: Fix conventions
a2dd2f0 (-1881)Ole SchüttToolchain: Set pipefail in warn ARCH file
e8615f9 (-1882)Ole SchüttWorkaround gcc's overly sensitive conversion check
0865e79 (-1883)Matthias KrackAdd compiler flag only if available
47f9fa0 (-1884)FAILEDSomething is wrong.Matthias KrackPrint info about OMP_STACKSIZE
b93b6e1 (-1885)OKManual generation works fine.Frederick SteinFix threshold Debian, i386 (ssmp)
13a6c84 (-1886)OKManual generation works fine.Matthias KrackRevise loop structure
2f0c29e (-1887)Matthias KrackAdjust tolerance
6257264 (-1888)Matthias KrackFix #1653
0b86e70 (-1889)Tiziano Müllerarch: update Eiger arch file
05cc756 (-1890)FAILEDSomething is wrong.Matthias KrackFix constant
aabf307 (-1891)alazzaroUpdate DBCSR to v2.2.0-rc0
d288307 (-1892)alazzaroFix toolchain for HIP-DBCSR compilation
a0cdf69 (-1893)alazzaroChange HIP flags for DBCSR to use OFFLOAD_FLAGS
a3041a7 (-1894)alazzaroUpdate installation instructions for DBCSR CUDA and HIP
ae81842 (-1895)alazzaroEnable DBCSR Acc for hip in the toolchain
f1a4892 (-1896)alazzaroIntroducing new OFFLOAD_TARGET to controll cuda or hip backend in DBCSR (see https://github.com/cp2k/cp2k/pull/1582)
16e7279 (-1897)alazzaroRemove old OpenCL arch file
eb21b12 (-1898)alazzaroUpdate DBCSR
f2b2fb7 (-1899)alazzaroUse local DBCSR makefile in CP2K
9f1e18e (-1900)FAILEDSomething is wrong.Frederick SteinFix thresholds
6ed3193 (-1901)OKManual generation works fine.Frederick SteinFix threshold
502f449 (-1902)Frederick SteinReduce runtime of regtests, add missing regtests directories
e622fd9 (-1903)Frederick SteinMake pretty, cleanup, document
58ba10a (-1904)Frederick SteinMP2: Add ADMM and add forces and stress tensor for other operators
fffeda8 (-1905)Frederick SteinMP2: Refactor and improve mp2_ri_gpw module, and RPA/GW
549e906 (-1906)Frederick SteinRefactor and extent WFC gradient and Linres code
d0bd076 (-1907)FAILEDSomething is wrong.Matthias KrackUpdate arch files (SIRIUS 7.2.5 -> 7.2.7)
760f22d (-1908)Ole Schüttgrid: Change license to BSD-3-Clause
54c4659 (-1909)Ole Schüttoffload: Change license to BSD-3-Clause
1b9c42d (-1910)Ole Schüttprecommit: Add file extension .cc
524554b (-1911)Taillefumier MathieuUpdate sirius version and sirius input files parameters (#1627)
212cbeb (-1912)Rashid RafeekSpecify that versioned tarballs should be used instead of source code. (#1643)
8e8593d (-1913)OKManual generation works fine.Matthias KrackRemove unnecessary RETURN statements; clean-up
03cba78 (-1914)OKManual generation works fine.Tiziano Müllerlibxsmm: bump version to 1.16.2
727631d (-1915)Tiziano Mülleraobasis: fallback to dgemm if libxsmm kernel unavailable for contraction
698770d (-1916)Frederick SteinFix leaks in qs_kinetic and qs_overlap (#1642)
ca5cdc8 (-1917)OKManual generation works fine.alazzaroBreak IF, Fortran doesn't support shortcut
cc47dde (-1918)alazzaroReplace popt with psmp and update CCE arch file
02dbacf (-1919)alazzaroUpdate diff_cp2k
1db7e2e (-1920)Matthias KrackUpdate arch files
78fcdce (-1921)OKManual generation works fine.Ole SchuettDashboard: Add test for gcc10
99eb3f7 (-1922)Matthias KrackCorrect path variable
2f5e7cb (-1923)Matthias KrackRemove outdated comment line
09450f3 (-1924)Matthias KrackUpdate library versions
16bf1ad (-1925)Frederick SteinBump to LibXC 5.1.6 (#1635)
975d77f (-1926)OKManual generation works fine.Matthias KrackControl also MOLDEN basis set output by NDIGITS
8aa03c5 (-1927)OKManual generation works fine.marcellaFix Gmix_p (#1630)
ada8cad (-1928)OKManual generation works fine.Ole SchüttToolchain: Upgrade to ROCm 4.3
67237a2 (-1929)Ole SchüttFix / suppress uninitialized variables
ef60d10 (-1930)OKManual generation works fine.Ole Schüttgrid: Fix array parameter mismatches
c9eea92 (-1931)Ole SchüttToolchain: Disable VLA warnings due to bug in GCC 11.2
dba3a66 (-1932)Ole SchüttToolchain: Upgrade to GCC 11.2
e489c1d (-1933)Ole SchüttToolchain: Add Tensorflow as an optional requirement
734046d (-1934)Fabian DucryConditionally link mkl scalapack and mpi
b6ff463 (-1935)Fabian DucryAdd -lfftw3_mpi conditionally to the arch files
9cbea64 (-1936)OKManual generation works fine.Tiziano Müllersirius: warn when CELL_REF is specified
678222b (-1937)OKManual generation works fine.Matthias KrackAdjust references
c3d508c (-1938)Matthias KrackAvoid warnings about non-uniform orbital occupations
5e7206d (-1939)Matthias KrackAdd format specifier
254b392 (-1940)Matthias KrackPrettify
f099a8f (-1941)Matthias KrackRemove unused variable
a939cd5 (-1942)OKManual generation works fine.Matthias KrackRetire Intel regression tester 2021.1
201de48 (-1943)Matthias KrackAdd Intel regression tester for 2021.3
8fcca8f (-1944)OKManual generation works fine.Tiziano Müllerpre-commit-install: fix install of golang shfmt pre-commit hook
e00c209 (-1945)OKManual generation works fine.Fabian DucryCatch FULL_ALL in combination with ROTATION
8ce8fc3 (-1946)OKManual generation works fine.Matthias KrackUpdate CRAY arch files
a1d9c92 (-1947)Matthias KrackUpdate arch file for the Intel regression tests
6ddea4f (-1948)Matthias KrackUpdate CRAY arch files (PLUMED 2.7.2)
b37f30e (-1949)OKManual generation works fine.Ole SchüttOffload: Fix offload_mem_info for 32-bit architectures
9562f6e (-1950)abussyGW2X| Optimized memory management + added journal refs
e62d1b4 (-1951)OKManual generation works fine.Ole SchüttOffload: Add timing ranges and mem_info
bec3d8f (-1952)Matthias KrackLink to libfftw3_omp instead of libfftw3_threads
c4a3850 (-1953)Tiziano Müllerarch: update arch file for Eiger
066971d (-1954)Matthias KrackMove to PLUMED 2.7.2; drop liblapack
99b4f53 (-1955)OKManual generation works fine.Matthias KrackArch file building/using shared libraries only
65f5350 (-1956)OKManual generation works fine.Matthias KrackFix output redirection with -o flag (#226)
05d8a1e (-1957)OKManual generation works fine.Matthias KrackUpdate arch file to libxc 5.1.5
cd42411 (-1958)OKManual generation works fine.Ole Schüttbenchmarks: Add diag_cu[72,144]_broy.inp (Marcella Iannuzzi)
f82eaf3 (-1959)Ole Schüttprecommit: Check file properties of all files again
f8023de (-1960)OKManual generation works fine.Alfio LazzaroRemove DBCSR backend for dense matrix multiplications
eeb0f8b (-1961)Alfio LazzaroUse COSMA as fallback, if available
8b101df (-1962)OKManual generation works fine.Juerg HutterxTB nonbonded: output information adjusted (#1596)
6471ac7 (-1963)OKManual generation works fine.Frederick SteinDo not compile fourth derivatives in LibXC (#1592)
b423ccd (-1964)OKManual generation works fine.Juerg HutterBug fix xTB nonbonded potential, reset regtests (#1593)
3ce8905 (-1965)OKManual generation works fine.Frederick SteinBump to LibXC 5.1.5
69b8c2e (-1966)OKManual generation works fine.Frederick SteinFix communication in GPW-MP2 method
5eaf864 (-1967)Tiziano Müllerlibint: use the libint_build_2eri/3eri from libint_f rather than the forward declared ones
55d3731 (-1968)OKManual generation works fine.Tiziano Müllerscf: add MO occupation print stat command
4542bbc (-1969)Tiziano Müllerdrop read_mo_set/write_mo_set interface in favour of direct function calls
9158db1 (-1970)Tiziano Müllerqs: allow -1 for ADDED_MOS to use all available without warning
1cc7ec8 (-1971)Tiziano MüllerMakefile: fallback to hostnamectl if hostname is unavailable
f511d51 (-1972)Tiziano Müllerprecommit: fix check_file_properties
5f69beb (-1973)Tiziano Müllertoolchain: user env var filtering done in subshell
b5a86d8 (-1974)OKManual generation works fine.Juerg HutterCoding conventions (#1581)
c923b2c (-1975)pclabautFist: Add GAL21 forcefield
7a55edd (-1976)OKManual generation works fine.Ole SchüttDashboard: Fix handling of DOS line breaks
18c9b9b (-1977)Ole SchüttDashboard: Fix host of hip-mi100 test
50617a1 (-1978)Juerg HutterExample for Feynman-Hibbs potential
f51128f (-1979)Juerg HutterxTB ghost particles, bug fix for xTB GENPOT
7ecfcaa (-1980)Juerg HutterTip Scan module base implementation
f17f2db (-1981)OKManual generation works fine.Ole SchüttDashboard: Add HIP tests
28a9385 (-1982)Dr. Mathieu Taillefumierthe CI seems to require -fPIE when compiling with hip
043d63b (-1983)Dr. Mathieu TaillefumierUse hipHostMalloc on AMD GPUs
af2d904 (-1984)Dr. Mathieu Taillefumier[toolchain] Add missing dflags when compiling grid_hip on AMD GPU
aea13a4 (-1985)Ole SchüttDashboard: Ignore DOS line breaks in reports
a05a603 (-1986)Ole SchüttDocker: Use git checkout instead of reset
2ff7a53 (-1987)Ole Schüttregtesting: Fix visible_gpu_devices
14a0b91 (-1988)OKManual generation works fine.Matthias KrackUpdate GNU arch file
22a069d (-1989)Matthias KrackRetire Intel 18.0.5 regression test
c86c1f9 (-1990)Matthias KrackUpdate Intel arch file
5929cfd (-1991)Ole Schüttregtesting: Set HIP_VISIBLE_DEVICES
22efd66 (-1992)Ole SchüttToolchain: Add Dockerfile.hip_rocm
c92d997 (-1993)OKManual generation works fine.Matthias KrackUpdate GNU arch files
adcf96d (-1994)OKManual generation works fine.Tiziano Müllertoolchain: bump cmake version
0bd3020 (-1995)Dr. Mathieu TaillefumierFix a bug during the initializing phase of sirius
ecd5050 (-1996)Dr. Mathieu TaillefumierFix boundary issue when running with mpi
2eaa699 (-1997)Dr. Mathieu TaillefumierUpdate SIRIUS and dependencies
11fd470 (-1998)Dr. Mathieu TaillefumierFix inproper boundaries when spherical cutoff is applied
5f06750 (-1999)OKManual generation works fine.Taillefumier Mathieu[grid] Add hip backend
8fffeb4 (-2000)OKManual generation works fine.Ole Schüttbenchmarks: Add MQAE_single_node.inp (Holly Judge)
41436c4 (-2001)Ole SchüttUpgrade to MPI_THREAD_SERIALIZED
c847329 (-2002)Ole SchüttToolchain: Fix ELPA configure with OpenMPI
fae8a30 (-2003)Ole SchüttToolchain: Upgrade to OpenMPI 4.1.1
6ba799a (-2004)OKManual generation works fine.Matthias KrackUse GPU kernel as default for ELPA
3828162 (-2005)Matthias KrackUse ELPA without OpenMP on CRAY
3bc57f4 (-2006)Matthias KrackUpdate arch files to latest ELPA release (2021.05.001)
c758c43 (-2007)Matthias KrackUpdate arch files to latest ELPA release (2021.05.001)
39cf524 (-2008)OKManual generation works fine.Ole Schüttfm: Upgrade to ELPA 2021.05.001 and use GPU kernel by default
c907169 (-2009)OKManual generation works fine.Tiziano Müllerarch: use MKL on Eiger to get a reliable executable
ad39f48 (-2010)Tiziano Müllerdata: reformat some basissets/pseudos with the new linter
b9bc74e (-2011)Tiziano Müllerarch: make Eiger-gfortran load gcc/10.2.0 to workaround issues with the module system
3c81dfb (-2012)OKManual generation works fine.Ole SchüttToolchain: Hardcode HIP_PLATFORM=nvidia for now
ba4c83a (-2013)OKManual generation works fine.Ole SchüttToolchain: Add Dockerfile.hip_cuda
3677360 (-2014)Ole SchüttToolchain: Add Dockerfile.cuda
d62620d (-2015)Ole SchüttToolchain: Add HIP support
dbd2db9 (-2016)Ole SchüttDocker: Freeze version of mypy
997816f (-2017)OKManual generation works fine.Ole SchüttToolchain: Make Dockerfile.cuda_mkl cache-friendly
f7ce24c (-2018)Ole SchüttToolchain: Fix install_spglib.sh on Fedora
706ccea (-2019)Ole SchüttToolchain: Link in libz as dependency for HDF5
e2bdc4a (-2020)OKManual generation works fine.Ole SchüttToolchain: Towards static linking
6dcb27d (-2021)Ole Schüttregtesting: Improve wrong result message
2b4ca44 (-2022)Juerg HutterPrint reference point for TB dipole calculation. (#1553)
3c386f5 (-2023)OKManual generation works fine.Juerg HutterPP and Basis Sets (#1551)
d4a8230 (-2024)OKManual generation works fine.Ole SchüttRegtests: Optimize TEST_DIRS order
23844a3 (-2025)Ole SchüttDocker: Use new do_regtest.py for Cuda test
bbd158e (-2026)Ole Schüttregtesting: Add do_regtest.py
a6cabf1 (-2027)Ole Schüttgrid: Avoid floating point exception when cell diagonal is zero
50ea084 (-2028)Ole SchüttToolchain: Add -g to nvcc flags
1e5aa65 (-2029)OKManual generation works fine.Juerg HutterNorm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments (#1547)
b0ba9b4 (-2030)OKManual generation works fine.Matthias KrackFix format
863dc8c (-2031)OKManual generation works fine.Leopold TalirzUpdate INSTALL.md
827b6a0 (-2032)Ole SchüttManual: Add 8.2 release
310b7ab (-2033)OKManual generation works fine.Juerg HutterRemove extra force reset (#1542)
646078c (-2034)Matthias KrackUpdate arch file (add COSMA)
f32b6aa (-2035)Matthias KrackUpdate CRAY arch files (add COSMA)
fd1f745 (-2036)Juerg HutterCP2K functionals (#1539)
8ad318d (-2037)OKManual generation works fine.Ole SchüttCOSMA: Switch to prefixed_pxgemm API and upgrade to v2.5.0
907ab74 (-2038)Ole SchüttToolchain: Remove reflapack
849fc25 (-2039)Ole SchüttToolchain: Remove valgrind
da5424e (-2040)Ole SchüttToolchain: Build static libraries whenever possible
94f88ab (-2041)Matthias KrackUpdate CRAY-XC50 arch file (add SIRIUS)
75de681 (-2042)Matthias KrackUpdate CRAY-XC40 arch file (add SIRIUS)
39a00b0 (-2043)OKManual generation works fine.Hans PabstToolchain: use MKL's ScaLAPACK and FFTW (#1537)
948933f (-2044)OKManual generation works fine.Juerg HutterxTB nonbonded/halogen correction: correct output energies (parallel) (#1538)
29a830f (-2045)OKManual generation works fine.Matthias KrackInclude SIRIUS into Intel regression tester
57ffdb9 (-2046)OKManual generation works fine.Ole Schüttoffload: Add offload_set_device() routine
e55398d (-2047)Matthias KrackAdd SIRIUS to this test
fd5cb2e (-2048)Matthias KrackUpdate library installation paths
a2a494d (-2049)Matthias KrackLink with GFortran version of MKL library
a2b5234 (-2050)Matthias KrackAdd arch file for GNU with MKL
6a2a929 (-2051)OKManual generation works fine.Matthias KrackUse newer library versions for FFTW, LAPACK, and ScaLAPACK
da7d6a4 (-2052)OKManual generation works fine.Ole SchüttDashboard: Disable fft-fpga-emulation tester
0a6a80a (-2053)Ole SchüttAdd missing OMP PARALLEL to sap_sort()
4e2c386 (-2054)Ole SchüttNNP: Fix indexing in nnp_gradients
6563a20 (-2055)Matthias KrackUpdate arch files to libxc 5.1.4
a3faa44 (-2056)Matthias KrackUse ScaLAPACK library for test case
d1bae27 (-2057)OKManual generation works fine.Frederick SteinAdjust arch files to removed SRLDA functional
297fbb1 (-2058)Frederick SteinBump LibXC to 5.1.4
779b36c (-2059)Frederick SteinRemove SRLDA functional
4c6b92e (-2060)OKManual generation works fine.Matthias KrackUpdate CRAY arch files
e0eae8a (-2061)Ole Schüttfm: Remove warning about ELPA GPU kernel
c90232a (-2062)Alfio LazzaroAdd function to retrieve on node rank
3131f98 (-2063)Alfio LazzaroFix typo
a65e43c (-2064)Alfio LazzaroFix bugs/warnings reported by CCE
5c92432 (-2065)Alfio LazzaroCCE regtests based on PSMP
7aaf9f9 (-2066)Alfio LazzaroRemove unused __ACC macro
ec5a166 (-2067)OKManual generation works fine.Ole SchüttAdjust tolerance of CH4-ADMMS-stress-tensor-analytical.inp
210eac1 (-2068)Ole SchüttStabilize QS/regtest-mp2-stress/H2_stress_num.inp
c6c00d9 (-2069)Ole SchüttStabilize ATOM/regtest-2/slater_7.inp
cfbb1e6 (-2070)Ole Schüttarch: Use -fp-model strict for xc_sr_lda.F with Intel compiler
12b22ca (-2071)OKManual generation works fine.Tiziano Müllerarch: add Eiger arch file
d5546b1 (-2072)Matthias KrackRevise ELPA usage and printout
e0b669f (-2073)Matthias KrackUse ELPA as default only for large matrices
dceca61 (-2074)OKManual generation works fine.Ole Schüttfm: Check success of elpa_deallocate
167df3c (-2075)Ole Schüttfm: Fix error message when DSYEVD failes
3bb007a (-2076)Frederick SteinFix debug mode, some refactoring (#1514)
b7d9803 (-2077)OKManual generation works fine.Matthias KrackSimplify and clean code
ce862d2 (-2078)Matthias KrackReduce code replication
c26d761 (-2079)OKManual generation works fine.Matthias KrackIncrement test type counter
1385b08 (-2080)Matthias KrackRecover old test type
0c4637b (-2081)OKManual generation works fine.Matthias KrackUpdate tests for revised MO information printout
a6ffcce (-2082)Matthias KrackEnable printout of unoccupied MOs also with OT using the MO print section
ac5f7b4 (-2083)OKManual generation works fine.Matthias KrackRevise MO information printout
927b34c (-2084)OKManual generation works fine.Matthias KrackRecover line lost during cleaning of USE section
8de0492 (-2085)gsitaramParallelize the calculation of 2c integrals for RI with GPW using OpenMP
2703552 (-2086)OKManual generation works fine.Ole Schüttbenchmarks: Add GW_PBE_4benzene.inp (Jan Wilhelm)
dd9889f (-2087)Matthias KrackAdd keyword EPS_CHECK_DIAG to global section
d8b6a4f (-2088)OKManual generation works fine.Fabian DucryEnable printing of the real space representation of the KS and S matrices in runs with kpoints
63dfad3 (-2089)Matthias KrackFix undefined DFT+U variables (#1496)
1f0e427 (-2090)OKManual generation works fine.Tiziano Müllerarch: add preliminary arch files for Isambard2 and Fugaku (#1494)
7662057 (-2091)OKManual generation works fine.Ole Schüttgrid: Add explicit barrier before reduction in ref collocate
5d1c1f8 (-2092)Juerg HutterWarning and issues reported by CCE #1490 (#1492)
708c4a5 (-2093)OKManual generation works fine.Alfio LazzaroRemove #error directive, not supported by vanilla FPP
e5c23cb (-2094)Alfio LazzaroFix and change directive error if OpenMP flag is missing
ec1cf92 (-2095)OKManual generation works fine.Matthias KrackFix line truncation
aa88a19 (-2096)Matthias KrackEnable forces calculation for the DFT+U method Lowdin
2da74a0 (-2097)OKManual generation works fine.Ole Schüttpw: Set offload device
0507888 (-2098)Ole Schüttoffload: Unify active device selection
20acf74 (-2099)Matthias KrackUse precomputed transformation matrices
167e8d9 (-2100)Matthias KrackUse precomputed spherical harmonics
7c171ef (-2101)Matthias KrackRemove unused transformation matrices
604ba03 (-2102)Ole Schüttgrid: Fix argument shape in grid_api.F
6d3a0ae (-2103)OKManual generation works fine.Ole Schüttgrid: Migrate GPU backend to offload_buffer
1f2f64c (-2104)Ole Schüttpw: Use offload_buffer for grid memory
153ed92 (-2105)Ole SchüttTurn grid_buffer into a generic offload_buffer
a278c7a (-2106)Leopold Talirzswitch XOPEN_SOURCE => POSIX_C_SOURCE
b85e6a7 (-2107)Leopold Talirzadd missing libint requirement to test
36754bb (-2108)OKManual generation works fine.Ole Schüttgrid: Fix icc warnings
50d0dad (-2109)Ole Schüttgrid: Fix unroll pragmas ignored by icc
0cd1d52 (-2110)Ole SchüttDashboard: Fix off-by-one
3a58b06 (-2111)Matthias KrackRemove unused routines
02afcf5 (-2112)Matthias KrackFix transformation spherical to Cartesian orbitals (#1335)
835d672 (-2113)OKManual generation works fine.Juerg Hutterfix(?) access to undefined reference nb_rep. (#1449) (#1475)
4ceb55d (-2114)OKManual generation works fine.Ole Schüttgrid: Refactor GPU backend
85ec19c (-2115)OKManual generation works fine.Leopold TalirzAdjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp (#1470)
913c70a (-2116)Juerg Hutterdipole update TB (minor, still problems with PBC) (#1473)
41f9c21 (-2117)OKManual generation works fine.Juerg Hutterremove debug code (#1471)
a4ef93f (-2118)OKManual generation works fine.Juerg HutterFix some recent issues (#1469)
3bec98f (-2119)OKManual generation works fine.Martin BrehmSmall Voronoi Changes II (#1466)
264012e (-2120)OKManual generation works fine.Matthias KrackUpdate to libvori-210412 (Martin Brehm)
698c030 (-2121)Matthias KrackUse libvori-210412 for toolchain (Martin Brehm)
4936efa (-2122)Ole Schüttgrid: Create task list after rank reordering
8f7d060 (-2123)OKManual generation works fine.Ole SchüttDashboard: Various touch ups
94e92db (-2124)Ole SchüttDocker: Simplify test_python.sh, include mypy, and test dashboard
ae7aaee (-2125)Ole SchüttDashboard: Add Python type annotations
49738ec (-2126)Matthias KrackTighten tolerance for check_diag again
1b840ad (-2127)OKManual generation works fine.Matthias KrackUpdate CRAY arch files (LIBXC 5.1.3)
e586fb1 (-2128)Matthias KrackUpdate arch files to LIBXC version 5.1.3
5b32b9a (-2129)OKManual generation works fine.Ole Schüttgrid: Remove grid layouts from collocate/integrate calls
54572e2 (-2130)Ole Schüttgrid: Store grid layouts in CPU task list
d0217b8 (-2131)Ole Schüttgrid: Store grid layouts in GPU task list
aec2090 (-2132)Ole Schüttgrid: Store grid layouts in REF task list
835153a (-2133)Ole Schüttgrid: Pass grid layout when creating task list
c89fb92 (-2134)Ole SchüttDashboard: Use f-strings and write separate data file for each plot
50ea654 (-2135)Ole Schüttbechmarks: Reduce length of timings report
028e7b8 (-2136)OKManual generation works fine.Matthias KrackRelax tolerance slightly
db45fe5 (-2137)Matthias KrackAdd ARM64 (AArch64) regression tester (gnu 10.2.1)
8e73992 (-2138)OKManual generation works fine.Frederick SteinBump LibXC to 5.1.3 (#1447)
b7f0d6a (-2139)Matthias KrackUse ScaLAPACK as default library for diagonalization even if ELPA is available (see #1444)
3f6ef6b (-2140)Matthias KrackAdd missing *
a48eb12 (-2141)OKManual generation works fine.Matthias KrackUpdate QUIP to b4336484fb65b0e73211a8f920ae4361c7c353fd (update_fox)
eea2a4b (-2142)Matthias Krackmake pretty
0dcdad8 (-2143)Matthias KrackEnable toolchain built with arm64 (aarch64)
96730a2 (-2144)Matthias KrackAvoid error message for existing folder
fd98e12 (-2145)OKManual generation works fine.Ole Schüttgrid: Vectorize inner loop of general kernel via Mathieu's trick
22c62e2 (-2146)OKManual generation works fine.Matthias KrackDisable omp simd directives for older Intel and GNU compiler versions
0ed8c19 (-2147)OKManual generation works fine.Matthias KrackRelax tolerance for abort and add warning level in check_diag
3b4152c (-2148)Matthias KrackFix INTENT attribute
8bcee93 (-2149)OKManual generation works fine.Matthias KrackFix hardcoded unit number
20c7252 (-2150)Matthias KrackSort suppressions
69a2ec3 (-2151)Dr. Mathieu TaillefumierFix another icc warning
0fd8515 (-2152)OKManual generation works fine.Matthias KrackUpdate CRAY arch files
d05fc2a (-2153)Matthias KrackAdd openmp-simd compiler flag to arch files
b0d48d2 (-2154)Dr. Mathieu Taillefumiersuppress the nontemporal statement
e9158cb (-2155)Matthias KrackDisable inlining until the issue #1434 is resolved
e7dc1a9 (-2156)Matthias KrackUse proper pragma for Intel compiler
d517eac (-2157)Matthias KrackEnable check_diag for all eigensolver routines
6f64791 (-2158)Dr. Mathieu TaillefumierFix intel compiler warnings.
b81463b (-2159)OKManual generation works fine.Tiziano Müllerstart: show warning when using __ACCELERATE and VECLIB_MAXIMUM_THREADS not set
3a74a97 (-2160)Tiziano Müllerdata/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I
791da53 (-2161)OKManual generation works fine.Ole SchüttDashboard: Add Cuda performance test
3481091 (-2162)Ole SchüttDocker: Add Cuda performance test
d725af4 (-2163)Ole Schüttgrid: Remove code duplication of grid_process_vab.h
1514939 (-2164)OKManual generation works fine.Ole SchüttDocker: Exclude toolchain from coverage report
37dca4f (-2165)Ole Schüttgrid: Performance tweaks for GPU (Mathieu Taillefumier)
814da85 (-2166)Ole Schüttgrid: Fix wrong results on Volta due to thread divergence
79d1c86 (-2167)dependabot[bot]Bump jinja2 from 2.11.2 to 2.11.3 in /tools/precommit
2758855 (-2168)OKManual generation works fine.Ole Schüttgrid: Add optimized branches for lp <= 2 to GPU kernels
02c8099 (-2169)Matthias KrackAdd three Intel regression tests
b887631 (-2170)Matthias KrackUpdate Intel arch files
11f9f11 (-2171)Ole Schüttgrid: Speedup GPU integrate kernel by keeping cxyz in L1 cache
6d312f7 (-2172)OKManual generation works fine.Ole Schüttgrid: Use macros for counter dimensions
6ab7065 (-2173)Ole Schüttgrid: Fix out-of-bounds access in grid_library_counter_add
38be7c2 (-2174)Ole Schüttgrid: Assert that max number of threads
1f5bbc4 (-2175)OKManual generation works fine.Taillefumier Mathieugrid: Remove the hybrid CPU/GPU backend
e7c2bc7 (-2176)Ole SchüttAdjust threshold of QS/regtest-gpw-8/si8_broy_dav_t300.inp
e162fee (-2177)Ole SchüttDashboard: Allow for empty lines in TEST_FILES
082dac6 (-2178)Ole SchüttAdjust threshold of simple_non-ortho_grid_dgemm.inp
6c97260 (-2179)Ole SchüttRename tests from regtest-grid/Ar to regtest-grid/simple
424cee8 (-2180)OKManual generation works fine.Ole Schüttgrid: Move tests from LIBTEST into QS/regtest-grid
dc07142 (-2181)Matthias KrackUpdate grid references
c1d2007 (-2182)Matthias KrackUpdate test results for regtest-grid
3ec27e9 (-2183)Matthias KrackUpdate references
40406cd (-2184)Matthias KrackAdd regression test inputs for the &GRID section
8e96cf2 (-2185)Matthias KrackIncrease opt level
4dfd2de (-2186)OKManual generation works fine.Dr. Mathieu Taillefumiercall dgemv_, etc... fortran functions instead of cblas equivalent
b7033f1 (-2187)Dr. Mathieu TaillefumierForces were not calculated when running with one unique thread
11e7f6d (-2188)OKManual generation works fine.Dr. Mathieu Taillefumierfix memory leaks
a695227 (-2189)Dr. Mathieu Taillefumieraligned_alloc requires the allocated size to be a multiple of the alignment. Replace by malloc and grid_allocate_scratch()
3359402 (-2190)OKManual generation works fine.Ole SchüttDocker: Remove test_scaling, it got replaced by test_performance
9df1a6f (-2191)Ole SchüttDashboard: Remove gcc6 because of issue #1203
a26a197 (-2192)Ole SchüttAdjust tolerance of QS/regtest-rel/h2o-4.inp
6a330cd (-2193)Ole SchüttRemove tabs and trailing spaces
dda7d1a (-2194)Ole SchüttRefactor conventions/analyse_src.py into precommit/check_file_properties.py
87ec159 (-2195)OKManual generation works fine.Matthias KrackUpdate CRAY arch files (LIBXC and LIBVORI)
16d1cb4 (-2196)OKManual generation works fine.Ole SchüttFix remaining shellcheck errors
1f7f036 (-2197)Ole SchüttToolchain: Ignore shellcheck errors for now
019b66e (-2198)Ole Schüttprecommit: Enable shellcheck for all .sh files
a9dabe7 (-2199)Ole SchüttConventions: Check for tab characters
b0d2eed (-2200)Hans PabstIntroduced, exported, and triggered citation for LIBXSMM's primary/initial publication (#1407)
ba9cc34 (-2201)OKManual generation works fine.Hans PabstRemoved tab character (we should have pre-commit hook checking this).
45d9d5e (-2202)Hans PabstFixed error in script (caught by shfmt but not turned into "failed" state).
41c7a35 (-2203)OKManual generation works fine.Juerg HutterxTB/DFTB stress tensor with efield (#1405)
7743848 (-2204)OKManual generation works fine.Ole Schüttgrid: Vectorize inner loop of ortho kernel with intrinsics
35a3e30 (-2205)Ole Schüttgrid: Half simultaneously processed points in ortho kernel
d937a28 (-2206)Ole Schüttgrid: Swap dimensions of pol array in ortho kernel
815d048 (-2207)Dr. Mathieu Taillefumiercalculation of the subblock was incorrect when the destination grid is split
75914ce (-2208)Dr. Mathieu Taillefumierspla was not compiled by default when is sirius is
27414a6 (-2209)Dr. Mathieu TaillefumierCombine non-orthorhombic corrections in the xz and yz planes
f84d0fc (-2210)Dr. Mathieu Taillefumierfix a bug when extracting a block
f8c1164 (-2211)OKManual generation works fine.Frederick SteinFix bugs in LibXC interface (#1404)
48a9b3d (-2212)OKManual generation works fine.Matthias KrackMatch file and project name
f9f062c (-2213)Matthias KrackFix typo in project name
0cec429 (-2214)Matthias KrackAdjust tolerance
c11a897 (-2215)Matthias KrackFix SCF parameters of another test
d890451 (-2216)Matthias KrackFix SCF parameters for proper convergence
bbb7768 (-2217)Matthias KrackStabilize test input numerically
7e3e805 (-2218)OKManual generation works fine.Ole SchüttDocker: Fix missing timings in plot_performance.py
10fef1b (-2219)Matthias KrackUpdate arch files to LIBXC 5.1.2
f2d2751 (-2220)OKManual generation works fine.Ole SchüttDocker: Plot OpenMP timings individually instead of their ratio
ab1ce60 (-2221)Frederick Steintests: Accelerate some more regtests
0da9186 (-2222)Frederick SteinTests: Accelerate LibXC regtests
48a25cb (-2223)Frederick SteinBump LibXC to 5.1.2
a3c0186 (-2224)Frederick SteinLibXC: Add section for every functional
439702f (-2225)OKManual generation works fine.Ole SchüttToolchain: Do not cache NPROCS
9d8cd25 (-2226)OKManual generation works fine.Hans PabstFixed spelling issues/typos.
efd8891 (-2227)OKManual generation works fine.Matthias KrackUpdate headline and prettify
6da7695 (-2228)Matthias KrackMove line
14984e9 (-2229)Matthias KrackAccelerate test
065e2b7 (-2230)Matthias KrackAdd another unit conversion test
0df64db (-2231)Matthias KrackAdd newline in output format
1ca3b7d (-2232)Matthias KrackAdd another LIBVORI test input
699782b (-2233)Matthias KrackFix unit conversion
8be8001 (-2234)Matthias KrackEnable the explicit definition of atomic radii for each atomic kind
d186206 (-2235)Hans PabstAn empty signature in C is variadic and can take any kind/number of arguments; apply void-signature.
13a1425 (-2236)Hans PabstRemoved duplicated call to dbcsr_init_lib.
7ba29c8 (-2237)Hans PabstFixed compiler warnings.
21a7ae4 (-2238)Ole Schüttgrid: Fix build issues related to unroll pragma
4b0df70 (-2239)OKManual generation works fine.Ole SchüttRemove tools/autotune_grid
b7bb701 (-2240)Ole Schüttgrid: Force compiler to generate branches for low values of lp
ada15fe (-2241)OKManual generation works fine.Ole Schüttgrid: Optimize ortho kernels for low values of lp
bf44d50 (-2242)Ole Schüttgrid: Allow for standalone build without Cuda
639828a (-2243)Matthias KrackSet vdW radius of Sc to available literature value
1e604d9 (-2244)Matthias KrackCompress write statement
c38c6ff (-2245)Matthias KrackClear deprecated keyword POTENTIAL_TYPE
ff6da53 (-2246)Matthias KrackReset reference values because of updated vdW radii
bf480f7 (-2247)Matthias KrackRetrieve missing vdW radii from metallic radii
284bbd9 (-2248)Matthias KrackUpdate references due to changen vdW radii
5724b7b (-2249)Matthias KrackMetallic radii added and vdW radii updated
b3acbca (-2250)OKManual generation works fine.Ole SchüttDashboard: Add artifacts link for perf-openmp
8a766b7 (-2251)Ole SchüttDashboard: Fix order of plots
3f85c3c (-2252)Ole SchüttDocker: Add QS_single_node to performance test
1b4bb1d (-2253)OKManual generation works fine.Ole Schüttgrid: Use efficient OpenMP tree reduction after collocate
522da0e (-2254)Ole Schüttgrid: Avoid re-allocation of thread-local storage
6edc4f8 (-2255)Ole Schüttgrid: OpenMP parallelize over blocks instead of tasks
122ed37 (-2256)OKManual generation works fine.Matthias KrackAdjust tolerance and improve usage description
a130d97 (-2257)OKManual generation works fine.Ole SchüttDocker: Install golang for Python test
7b71083 (-2258)Ole SchüttMotion: Use existing printkey for space group output
9e72863 (-2259)Matthias KrackAllow overwriting of MD time step from DCD header
02f2ba0 (-2260)OKManual generation works fine.cazadeFixing spelling mistakes in keywords description.
c1bd340 (-2261)OKManual generation works fine.pcazademotion: Add better descriptions to space group related keywords
8528f3c (-2262)OKManual generation works fine.Ole SchüttDashboard: Add OpenMP performance test
df81484 (-2263)Ole SchüttDashboard: Reorder tests by average freshness
43a6627 (-2264)Ole SchüttDocker: Add performance test
cfa865b (-2265)Ole Schüttbenchmark: Add H2O with non-orthorhombic cell
a538c74 (-2266)OKManual generation works fine.pcazademotion: Add space group symmetry
830132c (-2267)Ole SchüttAdd shfmt to .pre-commit-config.yaml
d59a3ad (-2268)Ole SchüttFormat all shell scripts
2e2218d (-2269)Ole Schüttprecommit: Add shfmt to format shell scripts
1a5f6ed (-2270)Ole SchüttSpack: Fix variants config
01f9494 (-2271)OKManual generation works fine.Ole SchüttToolchain: Reword description of SPLA
7a0fd3c (-2272)Ole SchüttToolchain: Compile SPLA only when MPI is available
49c2a23 (-2273)OKManual generation works fine.Ole SchüttARCH: Enable debug symbols in minimal.sdbg
2f51ec8 (-2274)Matthias KrackAdd consistency checks to dumpdcd
c114b68 (-2275)Matthias KrackPrint cell information in XMOL comment line
3b8cce1 (-2276)Ole SchüttAdjust tolerance of QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp
d584df3 (-2277)Ole SchüttELPA: Fix AUTO kernel resolution
0045df2 (-2278)Dr. Mathieu TaillefumierUpdated SIRIUS to latest official version
02bf815 (-2279)OKManual generation works fine.Matthias KrackSync GTH PP database file with cp2k-data project
055347f (-2280)OKManual generation works fine.Tiziano Müllergrid: use strlcpy_c2f to convert C-strings
4af8bba (-2281)Tiziano Müllermove strncpy_c2f to string_utils as strlcpy_c2f
071ea50 (-2282)OKManual generation works fine.Matthias KrackAdjust tolerance
b273054 (-2283)OKManual generation works fine.Ole SchüttELPA: Fix AUTO kernel and support non-OpenMP library version
7811d4c (-2284)Ole SchüttAlways flush during CPABORT
b46cc81 (-2285)Ole SchüttMachine: Merge machine_posix.f90 into machine.F
7162243 (-2286)OKManual generation works fine.Ole SchüttELPA: Refactor kernel selection, do not yet use GPU automatically.
2014c37 (-2287)Ole SchüttToolchain: Use -l instead of path to link MKL
af132e5 (-2288)Ole SchüttToolchain: Fix ELPA with Cuda
9555b69 (-2289)Ole SchüttDocker: Enable ELPA with Cuda
ad45b9e (-2290)David M. RogersUpdate install_openmpi.sh
67219d0 (-2291)OKManual generation works fine.Ole SchüttINSTALL.md: Add note about supported library versions
20240d6 (-2292)Ole SchüttINSTALL.md: Add note about MPICH with GCC 10
60f79c0 (-2293)Ole SchüttINSTALL.md: Remove language about non-OpenMP builds
c565471 (-2294)Ole SchüttMachine: Enable flushing by default
b603aa7 (-2295)OKManual generation works fine.Tiziano Müllerxc: fix unused dummy arg when building without __LIBXC
7969669 (-2296)Tiziano Müllerforce_env/qs_env: drop POINTER where possible for getter/setter
13ef884 (-2297)Tiziano Müllerkpoint_types: remove POINTER spec from dummy arguments
73ecce9 (-2298)Tiziano Müllersubsys: remove POINTER spec from dummy arguments
fd041f4 (-2299)Tiziano Müllerinput: drop POINTER for sections in output/logkey routines
62f322b (-2300)OKManual generation works fine.Matthias KrackUpdate CRAY arch files
502635d (-2301)OKManual generation works fine.Juerg HutterIssue #1332 (#1344)
5a03381 (-2302)OKManual generation works fine.Ole SchüttXAS: Fix instability in MO occupation on i386
7930cd5 (-2303)Ole SchüttAdjust threshold of cell_opt_direct_cg_gold.inp
46f1fb8 (-2304)Ole SchüttFist: Fix instability in neighbor list on i386
c2e23c5 (-2305)OKManual generation works fine.Frederick Steindata: Fix EMSL_BASIS_SETS (#1341)
d7da021 (-2306)OKManual generation works fine.Matthias KrackUpdate regtest arch files to ELPA 2020.11.001
af966bf (-2307)OKManual generation works fine.Matthias KrackUpdate regtest arch files to libxc 5.1.0
95f272d (-2308)Ole SchüttAdjust threshold of QS/regtest-kp-1/c_dos.inp
e6bf216 (-2309)Ole SchüttDocker: Fix pdbg test
5b64194 (-2310)OKManual generation works fine.Ole SchüttToolchain: Upgrade to ELPA 2020.11
ab330fd (-2311)Ole SchüttToolchain: Remove Python2
4ed336f (-2312)OKManual generation works fine.Frederick SteinLibxc 5.1 (#914)
0e7db3d (-2313)Juerg HutterImprove valence electron test (#1333)
93cf90d (-2314)Juerg Hutter#1293 and #1327 (#1331)
8a5b25a (-2315)OKManual generation works fine.Ole SchüttToolchain: Split into stages to simplify Dockerfile
e3b7457 (-2316)OKManual generation works fine.Tiziano Müllertoolchain: ensure plumed picks up MKL (if enabled) and the right GSL
b87c1ca (-2317)Tiziano Müllertoolchain: install plumed after gsl to ensure plumed favors our gsl over a system-provided
ab10ac5 (-2318)FX CoudertFix CFLAGS on Darwin, misc arch changes (#1324)
cde40c9 (-2319)OKManual generation works fine.Tiziano Müllerelpa: enable OMP threading when called from non-parallel regions
f5b2f9c (-2320)Tiziano Müllergrid/hybrid: memalign -> aligned_alloc in CUDA path
5a4d030 (-2321)Christoph SchranNNP: Fix non-explicit SUM_FORCE printing
42512f7 (-2322)OKManual generation works fine.Francois-Xavier CoudertDarwin arch files work on Intel and ARM
e934a20 (-2323)OKManual generation works fine.Juerg HutterPossible fixes for #1289 #1292 # 1293 (#1309)
f07f618 (-2324)OKManual generation works fine.Juerg HutterInitial guess based on standard core definitions. (#1308)
c37d3a3 (-2325)OKManual generation works fine.abussyXAS_TDP| corrected bug in open-shell SOC
4139ab6 (-2326)OKManual generation works fine.Tiziano Müllergrid: use C11s aligned_alloc instead of deprecated memalign
4b15cc9 (-2327)OKManual generation works fine.Tiziano Müllerpre-commit: fix version for markdownlint, update pre-commit basic hooks
b6a44eb (-2328)OKManual generation works fine.Matthias KrackComment libMaxwell section until it will be available
a4ce286 (-2329)Matthias KrackUpdate links for libvori
dc262fe (-2330)OKManual generation works fine.Frederick SteinXC: Fix undefined array access (#1294)
195e2a7 (-2331)OKManual generation works fine.fbrieucPINT: Fix conserved quantity in PINT-RPMD restart
9087204 (-2332)OKManual generation works fine.Leopold Talirzdocs: add hint for external potential
0a6902e (-2333)OKManual generation works fine.Ole Schüttgrid: Fix Intel compiler warnings
b13ea50 (-2334)Dr. Mathieu TaillefumierFix compilation warnings with icc
4bd7640 (-2335)Juerg HutterAtomic occupation for initial guess (#1285)
e3efdee (-2336)OKManual generation works fine.Matthias KrackUpdate Intel arch files
2a2d694 (-2337)OKManual generation works fine.Ole SchüttRemove COPYRIGHT file because it's redundant and confuses GitHub
3a18b80 (-2338)Matthias KrackUpdate GNU arch files
62e4ad5 (-2339)Matthias KrackArch file for a static generic x86-64 CP2K binary (GNU)
c849e1f (-2340)Juerg HutterFixed: calculate_vxc_atom dereferences disassociated pointer (#1271) (#1277)
9b830ad (-2341)OKManual generation works fine.Ole Schüttupdate to 2021
2285224 (-2342)OKManual generation works fine.Ole SchüttIncrement CP2K development version number
0b61f2f (-2343)OKManual generation works fine.Ole SchüttINSTALL.md: Remove obsolete --enable-omp option (Asdrubal Lozada)
f4744a6 (-2344)Juerg HutterRemove get NATOM from build_overlap_matrix_low (#1264)
c6a7f7c (-2345)OKManual generation works fine.Ole Schüttlibvori: Set default print level to OFF
2d3b478 (-2346)Ole SchüttDocker: Skip libvori/libbqb in farming test
eaca94d (-2347)Matthias KrackUpdate arch files for libvori 201229
c55fcb5 (-2348)OKManual generation works fine.Ole Schüttlibvori: Disable floating point traps
9c194fa (-2349)Ole SchüttAdjust threshold of regtest-almo-2/ion-pair.inp
212b41d (-2350)Ole SchüttToolchain: Add libvori to Dockerfile
ddcb84e (-2351)Ole SchüttAdjust threshold of regtest-hfx-ri/H2O-hfx-coulomb.inp
d2f02a0 (-2352)Ole SchüttToolchain: Re-enable libvori in Dockerfile.ubuntu_nompi
acd2682 (-2353)Ole SchüttToolchain: Upgrade to libvori 201229
624ec84 (-2354)OKManual generation works fine.Ole SchüttToolchain: Disable libvori in Dockerfile.ubuntu_nompi
502e97e (-2355)OKManual generation works fine.Matthias KrackUpdate to libvori 201228
b3f54e0 (-2356)OKManual generation works fine.Ole SchüttAdjust 2 thresholds in LIBTEST
4da8f10 (-2357)Ole Schüttgrid: Explicitly set num_threads in grid_library_init
7e00210 (-2358)Ole SchüttAdd build time error for missing OpenMP
7c2fe69 (-2359)OKManual generation works fine.Ole Schüttgrid: Add simple coalesced group reduction
03c98dd (-2360)Ole SchüttAdjust 3 thresholds in regtest-gapw-4 and regtest-gpw-6-2
f4d1afe (-2361)OKManual generation works fine.Matthias KrackSwitch to libvori 201224
14d32d5 (-2362)OKManual generation works fine.Matthias KrackUpdate arch files to libvori201223b
8a762a4 (-2363)Tiziano Müllerupdate libvori, use MERGE idiom for LOGICAL->INT conversion, use CPABORT/CPWARN
82dfb0d (-2364)OKManual generation works fine.Ole Schüttgrid: Use coalesced group reduction only with Cuda 11+
c2d8b10 (-2365)Ole Schüttgrid: Add GPU backend to stats
9ecfabf (-2366)Ole Schüttgrid: Touch up validation
70aa981 (-2367)Matthias KrackUpdate arch files for new libvori
baca8c7 (-2368)OKManual generation works fine.Martin Brehmlibvori: call finalize and allow user to overwrite data files
84d0838 (-2369)Tiziano Müllertoolchain: bump libvori
90c83fd (-2370)OKManual generation works fine.Tiziano Müllertoolchain: bump libvori
d46981b (-2371)OKManual generation works fine.Matthias KrackUse iso_c_binding constant instead of preprocessor flag
70852bd (-2372)cschranNNP: Fix variable cell handling
3cec27d (-2373)Ole Schüttgrid: Exclude QS/regtest-gpw-1/Ar-3.inp from GPU tests
cce0933 (-2374)Ole Schüttgrid: Add multi-GPU support to GPU backend
4393574 (-2375)Ole Schüttgrid: Add integrate to GPU backend
dfdbf5b (-2376)Ole Schüttgrid: Add validate for integrate
7fa3a85 (-2377)OKManual generation works fine.Ole SchüttSpeedup tests/QS/regtest-ec/2H2O_ecmao2.inp
411e5ce (-2378)OKManual generation works fine.Matthias KrackAdd another comment
986210c (-2379)Matthias KrackEnable libpexsi usage on arm based systems
b54b177 (-2380)Matthias KrackAdd -D__ARM flag for arm systems
149aa44 (-2381)Matthias KrackUpdate time stamp
05c2885 (-2382)Matthias KrackEnable QUIP library with arm
6a140f9 (-2383)OKManual generation works fine.Ole Schüttgrid: Add unittest for integrate
1cdba5c (-2384)Ole Schüttgrid: Fix compilation
cb8608c (-2385)Ole SchüttAdjust thresholds of H2O-qmmm-gauss-6.inp and H2O-langevin-1.inp
7c1f327 (-2386)OKManual generation works fine.Ole Schüttgrid: Fix compilation and conventions
6964239 (-2387)OKManual generation works fine.Max RossmannekBug-fixes and upgrades to the Active Space Module
5bf4af4 (-2388)OKManual generation works fine.Ole SchüttToolchain: Remove ELPA from requirements of SIRIUS
b022a01 (-2389)Matthias KrackUpdate arch files
021e5ac (-2390)Dr. Mathieu TaillefumierVersion of integrating a list of gaussian pairs with dgemm
e09b9ef (-2391)Dr. Mathieu Taillefumierrefactoring, minor improvements, integrate gpu
1785898 (-2392)Dr. Mathieu Taillefumiersmall optimizations
6e2783a (-2393)Frederick SteinQS: Add scaling factor for the rVV10 dispersion correction (#1226)
f213cf7 (-2394)OKManual generation works fine.Tiziano Müllerdocker: update lcov to 1.15
3371bca (-2395)Tiziano Müllertoolchain/cmake: bump version to 3.18.5
cd173a9 (-2396)Tiziano Müllerexts: update dbcsr to v2.1.0
14cc575 (-2397)OKManual generation works fine.Tiziano Müllertoolchain: install SIRIUS deps conditionally
926e867 (-2398)Ole Schüttgrid: Calculate virial only when needed
0ff2dac (-2399)OKManual generation works fine.dependabot[bot]build(deps): bump ini from 1.3.5 to 1.3.8 in /tools/precommit
8c64c6e (-2400)OKManual generation works fine.Juerg HutterFix initialization for GRB ATOM with n=0 (#1216)
8458bfe (-2401)OKManual generation works fine.abussyGW2X| typo + additional regtest
9ec4c7d (-2402)Juerg HutterUpdate GRB Basis: allow for 0 polarization functions (#1214)
3567d8e (-2403)OKManual generation works fine.Ole SchüttAdjust 42 thresholds for i386
d8a5806 (-2404)Ole SchüttToolchain: Add bzip2 to requirements
f84ff01 (-2405)Ole SchüttDashboard: Add i386 tester
3fa2b5a (-2406)Ole SchüttDocker: Add Debian support
36b46d5 (-2407)OKManual generation works fine.abussyGW2X| Fix intel compiler incompatibility
2813ae8 (-2408)OKManual generation works fine.Ole SchüttAdjust 2 threshold for QS/regtest-gpw-2-3
0a2bdfe (-2409)abussyGW2X| Implementation of the GW2X method for core ionization potentials and XAS_TDP correction
909fc0d (-2410)OKManual generation works fine.Martin Brehmtests: add sanity tests for libbqb and libvori
b308320 (-2411)Tiziano Müllertoolchain: fix typos in spfft
c24c685 (-2412)Tiziano Müllertoolchain: add libvori
d7872ff (-2413)Martin BrehmAdd Voronoi and Maxwell Eq. interfaces
a3a6ba4 (-2414)OKManual generation works fine.Tiziano Müllertests: adjust threshold of Fist/regtest-1-4
4747ff5 (-2415)OKManual generation works fine.Dmitry RyndykUpdate link in INSTALL.md
0ff97d1 (-2416)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v2.1.0-rc19
8c9cf6d (-2417)OKManual generation works fine.Ole SchüttDBCSR: Add regtest for thread dist (issue #893)
3188355 (-2418)OKManual generation works fine.Dmitry RyndykNEGF: add new print options (#1190)
97d9c2f (-2419)OKManual generation works fine.Tiziano Müllerregtest: remove deprecated options completely
2d6bc45 (-2420)OKManual generation works fine.Alfio LazzaroStabilize threshold for daint-mc
211286d (-2421)Alfio LazzaroUpdate DBCSR to v2.1.0-rc18
f1f3cd8 (-2422)OKManual generation works fine.Ole Schüttgrid: Move zeroing of results into task_list
1e47077 (-2423)OKManual generation works fine.Ole Schüttgrid: Streamline task list frontend
1db9737 (-2424)Ole Schüttgrid: Migrate integrate_v_rspace to C
6d27b92 (-2425)Ole Schüttgrid: Add some helper functions to grid_ref_task_list
971f4a7 (-2426)OKManual generation works fine.Ole SchüttStabilize QS/regtest-dm-ls-scf-3/C_TRS4.inp
22cd0a7 (-2427)Ole Schüttgrid: Migrate hab in integrate_v_rspace to grid_buffer
b13a107 (-2428)Ole Schüttgrid: Migrate pab in integrate_v_rspace to grid_buffer
15623bf (-2429)Ole SchüttEC: Fix creation of ec_env%matrix_hz
9d7efb1 (-2430)OKManual generation works fine.Harald Forbertpretty
96b64f3 (-2431)LauraBug fix: restart PIMD constraints
153f268 (-2432)OKManual generation works fine.Patrick SeewaldRI HFX: change defaults (cholesky instead of diagonalization)
72339f3 (-2433)Matthias KrackAdjust tolerances
e413a65 (-2434)Patrick SeewaldLow-scaling RPA/GW: print memory info
e3acec6 (-2435)Patrick SeewaldAdapt regtest tolerances
590c75d (-2436)Patrick SeewaldLow-scaling RPA/GW: improved compression and bug fixes
4aacde1 (-2437)Patrick SeewaldLow-scaling RPA/GW: reduce memory of integral storage by compression
3391e16 (-2438)Ole SchüttUse tag instead of sha
4b86e7e (-2439)Ole SchüttDocker: Pin DBCSR version for pdbg test
a6a1c29 (-2440)OKManual generation works fine.Dr. Mathieu TaillefumierFix unused parameter warning when libxsmm is not present
159267e (-2441)OKManual generation works fine.Ole Schüttgrid: Fix grid_create_buffer for length zero
9a0212a (-2442)OKManual generation works fine.Ole Schüttgrid: Introduce generic buffer type
5bcbcf4 (-2443)OKManual generation works fine.Matthias KrackUpdate TEST_FILES
43fb4e0 (-2444)Matthias KrackMove TPSS LSD tests to libxc folders
e1096ee (-2445)Matthias KrackUpdate references after switching to libxc TPSS
3527e28 (-2446)Matthias KrackSwitch TPSS LSD test inputs to libxc
fea699d (-2447)Matthias KrackRemove buggy TPSS LSD implementation
7c03274 (-2448)OKManual generation works fine.Tiziano Müllerse: fix another occurrence of the implicitly defined eval func
3159522 (-2449)Hans Pabstoptimized some grid reorder function (#1182)
011eae4 (-2450)OKManual generation works fine.Hans PabstChanged "inline" to "static inline" to allow compilation without C99 standard (#1180)
e99762a (-2451)Hans Pabstaccount for libxsmm's limitations (#1181)
f53524d (-2452)OKManual generation works fine.Taillefumier MathieuAdded the hybrid cpu/gpu and dgemm backends
f200b32 (-2453)OKManual generation works fine.Tiziano Müllerfix conventions and remove another implicitly defined interface call
10ea29a (-2454)OKManual generation works fine.Tiziano Müllerhfx&xas: use new rng_stream_type%shuffle
7e10492 (-2455)Tiziano Müllercommon/rng: add a shuffle() function
9f2f511 (-2456)Ole SchüttToolchain: Fix doxify on Fedora
5d0e1c1 (-2457)abussyXAS_TDP| fix regtests
6c4d5ae (-2458)OKManual generation works fine.abussyXAS_TDP| removed problematic (intel compiler) OMP section
094422a (-2459)Ole Schüttgrid: Allow using Cuda without __GRID_CUDA
e71fdbc (-2460)Ole Schüttgrid: Touch up Doxygen
8bb4190 (-2461)OKManual generation works fine.Ole Schüttgrid: Add GPU backend
e18b1c5 (-2462)abussyGAPW meta-GGA bug fixing
96643d5 (-2463)abussyXAS_TDP| clean-up + performance upgrade
d8fd13a (-2464)OKManual generation works fine.Ole Schüttgrid: Simplify prepare_pab and ready it for Cuda
76181cb (-2465)OKManual generation works fine.Jan WilhelmPrint Sigma(i*omega) and corresponding fit in case &PRINT SELF_ENERGY is activated
97eec91 (-2466)OKManual generation works fine.Tiziano Müllersemi_empirical: declare function arg as such, fix call to charg_int_3
c24a65d (-2467)Christoph SchranNNP: Neural Network Potential force environment
5fd1891 (-2468)Ole SchüttConventions: Ignore README.md in data directory
073d098 (-2469)OKManual generation works fine.Tiziano Müllercommon/memory_utilities: add test for string arrays
f202247 (-2470)Tiziano Müllercommon/memory_utilities: suppress some conventions checks, fix others
bba320d (-2471)OKManual generation works fine.Ole Schüttgrid: Add sample_tasks/collocate_ortho_density_l0122.task
0f4c479 (-2472)Ole Schüttgrid: Harmonize variable names in reference backend
5f04b44 (-2473)Ole Schüttgrid: Move task dumping into reference backend
db4da78 (-2474)Matthias KrackCollect further stress tensor components
617b9c5 (-2475)Matthias KrackRevise SCCS I/O
c5a60ae (-2476)OKManual generation works fine.Tiziano Müllercommon/memory_utilities: generate complete routines with Fypp
aa0815f (-2477)Tiziano Müllercommon: avoid double-allocation in realloc for pointers
b32c08a (-2478)Tiziano Müllercommon: add unittest for memory_utilities
310603e (-2479)Tiziano Müllerprettify_cp2k: fix "=>" handling in variable decl, add tests
60a01ae (-2480)OKManual generation works fine.Tiziano Müllertoolchain: bump versions of cmake, openmpi, plumed, spfft, spglib
fc2c8f1 (-2481)OKManual generation works fine.Ole Schüttgrid: Remove legacy implementation
27ce9ed (-2482)OKManual generation works fine.Ole Schüttgrid: Fix name conflict
d6c8b76 (-2483)Ole Schüttgrid: Migrate integrate_pgf_product to C
dd063cd (-2484)Matthias KrackRevert 509b1a55b9002accfe259f6be45d42e0c84cbb86
794c82c (-2485)OKManual generation works fine.Tiziano Müllerfm/elpa: initialize GPU support properly
ae666a3 (-2486)Tiziano Müllertoolchain/docker: add elpa patch
57eb811 (-2487)Tiziano Müllertoolchain/spfft: fix lib install for CUDA
31787ee (-2488)Tiziano Müllertoolchain/cosma: ensure the same lib/ dir is used for CUDA and non-CUDA
6113801 (-2489)Tiziano Müllertoolchain/elpa: fix build with CUDA
4fb6da3 (-2490)Tiziano Müllertoolchain/cosma: write install_successful after building CUDA
509b1a5 (-2491)Matthias KrackDowngrade abort to warning
9a90264 (-2492)OKManual generation works fine.Juerg HutterPrint out correction (#1142)
d739179 (-2493)OKManual generation works fine.abussyFixed GAPW meta-GGA bug
b445e67 (-2494)OKManual generation works fine.Ole SchüttDashboard: Fix typo
e6b4556 (-2495)Matthias KrackFix uninitialized pointer (only detected by the Intel compiler) causing the failure of almost all test cases
e64447f (-2496)OKManual generation works fine.Tiziano Müllertoolchain: filter env vars when writing toolchain.env
fe04ab9 (-2497)OKManual generation works fine.Juerg HutterxTB pairpotential (A. Hehn) (#1136)
ca80fb4 (-2498)OKManual generation works fine.Ole SchüttMake analyze_gfortran_warnings.py work with C and UTF8 locales
34877e1 (-2499)OKManual generation works fine.Matthias KrackAdapt test type and tolerance
e213dd7 (-2500)Matthias KrackEnhance debug output for stress tensor
4e271ea (-2501)Ole SchüttToolchain: Remove dependency on locales
67d412b (-2502)OKManual generation works fine.Ole SchüttSet encoding explicitly to utf8 in Python and Perl
b8650d7 (-2503)Matthias KrackUpdate test result
5696f6a (-2504)Matthias KrackRevise vdW stress tensor test
f5b1863 (-2505)Matthias KrackStabilize test
77ee234 (-2506)Matthias KrackAdd test for stress tensor with vdW correction
9ca2177 (-2507)Matthias KrackFix computation of stress tensor components
965dda1 (-2508)OKManual generation works fine.Ole Schüttgrid: Precompute and cache sphere bounds for ortho kernel
d11024a (-2509)OKManual generation works fine.Ole Schüttdo_regtest: Move to Python3
0700962 (-2510)Ole SchüttUpgrade to Fypp 3.0
7e081e9 (-2511)OKManual generation works fine.Matthias KrackAdd unit and adjust tolerance
6da724d (-2512)Matthias KrackAdjust tolerances
8605141 (-2513)Matthias KrackAdd COMPONENTS and drop NDIGITS keyword in stress tensor output, adjust regression test types and tolerances
f9fe711 (-2514)Matthias KrackRevise stress tensor output (resolves #583)
6cd7276 (-2515)OKManual generation works fine.Matthias KrackAdjust tolerance
8d276f1 (-2516)OKManual generation works fine.Matthias KrackAdjust tolerances
7b78d28 (-2517)Matthias KrackProvide more digits for the reference value
5895a3a (-2518)Matthias KrackRevise energy output
e8d3a7a (-2519)Matthias KrackRevise thermostat output
7bae583 (-2520)Matthias KrackRevise MD initialization output
cac8ca0 (-2521)Matthias KrackRevise POLAR output
bc95fb4 (-2522)Matthias KrackRevise ROT and add DOF output
7d5887d (-2523)Matthias KrackRevise dipole moment output
e76148c (-2524)Matthias KrackUpdate test types for revised MD output
61b146e (-2525)Matthias KrackRevise MD output format
3740dfe (-2526)OKManual generation works fine.Ole Schüttgrid: Add lp as dimension to statistics
671b22c (-2527)OKManual generation works fine.Hans Pabstavoid false sharing (#1115)
7036304 (-2528)OKManual generation works fine.Ole Schüttgrid: Allocate thread local memory in master thread
f85dabd (-2529)Ole Schüttgrid: Use dgemm for decontraction of density matrix blocks
0cf0f7d (-2530)Ole SchüttAdjust tolerance of QS/regtest-gpw-2-3/hcn_meta_chaincoord.inp
3275e4d (-2531)OKManual generation works fine.Ole Schüttgrid: Various micro optimizations (Hans Pabst)
5662ec2 (-2532)OKManual generation works fine.Ole Schütttask_list: Remove exp_radius_very_extended from integrate_v_rspace
6fbdc47 (-2533)OKManual generation works fine.Ole Schüttgrid: Add explicit casts from double to int
f7eeca2 (-2534)Ole Schüttgrid: Accumulate into a register for general kernel
2cdc30a (-2535)Ole Schüttgrid: Rename ortho_cx_to_cs to ortho_cx_to_reg
5681761 (-2536)Ole Schütttask_list: Remove ALLOCATEs from loop in integrate_v_rspace
a682cb5 (-2537)OKManual generation works fine.Matthias KrackAdjust tolerances
2d61604 (-2538)Matthias KrackAdjust tolerance
2ab8ed7 (-2539)OKManual generation works fine.Ole Schütttask_list: Simplify matrix symmetry handling in integrate_v_rspace
a5986e6 (-2540)OKManual generation works fine.Ole SchüttAdjust 9 thresholds due to new integrate implementation
8f3c8de (-2541)Ole Schüttgrid: Convert grid_integrate_vab to C
cb5a938 (-2542)Ole Schüttgrid: Move most of collocate code into grid_ref_collint.h
c41a5f8 (-2543)Ole Schüttgrid: Simplify Makefile
178577b (-2544)Ole Schüttgrid: Move coset into grid_common.h
dbf7a77 (-2545)OKManual generation works fine.Ole Schüttgrid: Remove FE_INVALID check to avoid false positives from fast-math
0a94460 (-2546)OKManual generation works fine.Ole SchüttUse utf8 encoding for reading files in Python
e6ace1d (-2547)OKManual generation works fine.Ole SchüttStabilize tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp
b220848 (-2548)Ole SchüttAdjust 9 thresholds due to faster collocate general kernel
96d2733 (-2549)Matthias KrackAdd arch files CRAY-XC40/50
e7b7fe0 (-2550)OKManual generation works fine.Ole SchüttAdjust 18 thresholds due to faster collocate general kernel
50e47f6 (-2551)Ole Schüttgrid: Handle corner case in general collocate
62596e2 (-2552)OKManual generation works fine.Ole Schüttgrid: Remove obsolete lgrid_type
b3beb5c (-2553)Ole SchüttAdjust 34 thresholds due to faster collocate general kernel
ad0d9e6 (-2554)Ole Schüttgrid: Speeup general collocate kernel
7ad06ca (-2555)OKManual generation works fine.Ole Schüttgrid: Restore efficient computation of pol array
64163b4 (-2556)Ole Schüttgrid: Restore efficient collocate core ortho
1cd2721 (-2557)Ole Schüttgrid: Add timer regions
4ce1476 (-2558)OKManual generation works fine.Ole Schüttgrid: Check floating point exceptions in grid_collocate_replay
06ab5f4 (-2559)Ole Schüttgrid: Refactor towards shared collocate / integrate code
b0cb79f (-2560)OKManual generation works fine.Tiziano Müllerpre-commit: use excludelist for shellcheck
c39e15a (-2561)Tiziano Müllertoolchain-spack: initial commit
d947d5d (-2562)Tiziano MüllerMakefile: remove automated ARCH detection for Spack
57c45d2 (-2563)Tiziano MüllerMakefile: switch default VERSION to ssmp
888cb2e (-2564)Tiziano Müllerpre-commit-install: use a less-baroque way to check for empty vars
bfa5206 (-2565)OKManual generation works fine.Patrick SeewaldLow-scaling GW: minor load-balancing fix part 2
7709841 (-2566)OKManual generation works fine.Patrick SeewaldLow-scaling GW: minor load balancing fix
ea824ea (-2567)OKManual generation works fine.Patrick Seewaldupdate DBCSR
7bafce8 (-2568)Ole SchüttStabilize Fist/regtest-3/ace_ala_nme-amber.inp
331d841 (-2569)OKManual generation works fine.Vladimir MironovUse raw Amber parameters for dihedrals
538497f (-2570)OKManual generation works fine.Juerg HutterDensity fit returns best possible values even if not converged. Is needed for Hirshfeld charges using density shape function.
1777f50 (-2571)OKManual generation works fine.Patrick Seewaldremoved unused parameter
4c7077f (-2572)OKManual generation works fine.Patrick Seewaldremove deprecated regtest
feac492 (-2573)Patrick Seewaldlow-scaling RI-RPA/GW/HFX: update to new version of DBCSR
92ee4ce (-2574)OKManual generation works fine.Ole SchüttConventions: Remove unused suppressions
1862df2 (-2575)Ole SchüttTouch up Chargemol output
d70bb55 (-2576)OKManual generation works fine.Ole SchüttRevive Doxygen
b6d7176 (-2577)Ole SchüttAdd missing cp2k copyright banners
0f62ca9 (-2578)OKManual generation works fine.Ole SchüttMake C comments Doxygen compatible
cb12269 (-2579)Hans Pabstfix linker errors due to inline definitions (#1079)
27ef449 (-2580)Robert SchadeOutput of chargemol file developed by Hossam Elgabarty (#971)
3136cbd (-2581)Ole SchüttReplace glob_matching.F with Levenshtein distance
0abdbd6 (-2582)Ole SchüttRemove unused xml_parser.F
03959bf (-2583)OKManual generation works fine.Hans Pabstgrid: collection of minor code changes (#1075)
4861590 (-2584)OKManual generation works fine.Hans Pabstupdated plan_mpi_omp and documentation (#1076)
e21da2a (-2585)Ole SchüttAdd SPDX headers and make C banners Doxygen compatible
3a793de (-2586)OKManual generation works fine.Jan WilhelmLow-scaling RPA/GW: Improve output; Low-scaling GW: Use RI by default for exchange self-energy (#1073)
130378d (-2587)Tiziano Müllerpre-commit: pin black version for now
762e090 (-2588)Tiziano Müllertools: add pre-commit-install shell script
5b7c854 (-2589)Tiziano MüllerRestore `make pretty` as `make fpretty`
355138e (-2590)OKManual generation works fine.Juerg HutterImprove input description sTDA
573674a (-2591)Juerg HutterDFTB debug dipole moments xTB debug dipole moments and polarizabilities
c450851 (-2592)OKManual generation works fine.Ole SchüttDashboard/Docker: Remove formatting test
e09a0f2 (-2593)Patrick SeewaldRevert "Cubic scaling GW: resolve memory bottleneck"
e8ed587 (-2594)Ole Schüttprecommit: Increase timeout for fprettify
a9e0f95 (-2595)Ole Schüttprecommit: Improve entrypoint.sh and quiet pip
e0d80e2 (-2596)OKManual generation works fine.Patrick SeewaldCubic GW: fix memory / load balancing issue
4fd25fa (-2597)OKManual generation works fine.Ole Schüttgrid: Avoid BIND(C) on nested subroutines to make CCE happy
205154d (-2598)Patrick SeewaldCubic scaling GW: resolve memory bottleneck
6850797 (-2599)Ole Schüttgrid: Fix archive names
0d9cee8 (-2600)Ole Schüttprecommit: Freeze tool versions
dd8d7d6 (-2601)OKManual generation works fine.Ole Schüttgrid: Fix OpenMP in grid_library.c
976dad7 (-2602)Ole Schüttprecommit: Format PACKAGE files
8b38d10 (-2603)Ole Schüttprecommit: Enable errors reports for prettify.py
a4726aa (-2604)Ole Schüttgrid: Support multiple backends and print stats
08e8ef8 (-2605)Ole Schüttgrid: Change variable name
5c2390b (-2606)Ole Schüttfix typo expoenent -> exponent
4148d5a (-2607)OKManual generation works fine.Ole Schüttprecommit: Increase num_workers for CI mode
e01de18 (-2608)Ole SchüttDashboard: Fix parsing of precommit reports
84a01e9 (-2609)Ole Schüttprecommit: Touch up README.md
bb453db (-2610)Ole Schüttprecommit: Fix check for data/POTENTIAL file
7593782 (-2611)OKManual generation works fine.Tiziano Müllerpre-commit: include clang-format
ca7056d (-2612)Tiziano Müllerpre-commit: integrate markdownlint, format previously ignored files
dc98efc (-2613)Ole Schüttprecommit: Increase timeout and reduce num_workers
1ad933c (-2614)Ole Schüttprecommit: Fix Dockerfile and cloudbuild.yaml
f2c59ad (-2615)Ole Schüttprecommit: Add check for data/POTENTIAL file
d6dae0f (-2616)Ole SchüttDashboard: Add precommit tester
1525887 (-2617)Ole SchüttMakefile: Replace pretty and doxify with precommit
243f8aa (-2618)OKManual generation works fine.Ole SchüttFormat Markdown files to comply with Linter
e71e479 (-2619)Ole Schüttprecommit: Enable MarkdownLint and various small improvements
e3fa6e9 (-2620)abussyFix bad aliasing in dbcsr_multiply
b1360cd (-2621)OKManual generation works fine.Ole Schüttgrid: Fix const warnings for icc and gcc -Wpedantic
0cf0ea7 (-2622)OKManual generation works fine.Ole SchüttAdd cp_hint_handler to avoid writes to stdout
03039a0 (-2623)OKManual generation works fine.Matthias KrackFix optional argument
ea287d1 (-2624)Matthias KrackUpdate arch file
f0975a8 (-2625)Matthias KrackRelocate variable declaration
82183f6 (-2626)Matthias KrackFix error propagation and printout
444cb76 (-2627)OKManual generation works fine.Ole Schüttprecommit: Introduce new server-based framework
f64bee7 (-2628)OKManual generation works fine.Ole SchüttAdd .clang-format to .gitignore
97e3eb7 (-2629)Ole SchüttAdd support for line continuations to analyze_src.py
185930c (-2630)Ole SchüttRename Fortran include files from .h to .f90
f0bff68 (-2631)Ole SchüttFormat C and Cuda code with clang-format using its default style
0bcd69a (-2632)OKManual generation works fine.Matthias KrackFix bug from 4b61cae
9a68f79 (-2633)OKManual generation works fine.Matthias KrackUpdate the Intel regression tester
28ccace (-2634)abussyXAS_TDP| Added OT iterative solver
ca7782c (-2635)abussyXAS_TDP| Generalizing xc kernel functionals input
8db5d09 (-2636)Juerg HutterRemove aliasing in multiplication. (#1042)
b31dba1 (-2637)OKManual generation works fine.Patrick SeewaldLow-scaling GW: follow-up to fbcb38c16556cc36c6bed65566c44c001591af01
b6eec90 (-2638)OKManual generation works fine.Juerg HutterBug fix: parallel calculation of Mulliken charges in SE methods (#1040)
e8d9869 (-2639)Dr. Mathieu TaillefumierUpdated SIRIUS to latest version
d51e328 (-2640)Tiziano Müllerpre-commit: add more descriptive message for the black formatter
457c210 (-2641)OKManual generation works fine.Matthias KrackRelocate parameter declarations
e27f9b7 (-2642)OKManual generation works fine.Matthias KrackRecover parameter declarations
1304a4f (-2643)FAILEDCompilation failed.Matthias KrackApply black formatter
0970ac8 (-2644)Matthias KrackUpdate suppressions for the conventions checker
b57fcd3 (-2645)Matthias KrackRemove more unused routineP and routineN parameters
ac6b1c9 (-2646)Matthias KrackRemove unused routineN parameters
25495a1 (-2647)Matthias KrackReplace more apostrophes and enable newline in help text
690ac71 (-2648)Matthias KrackReplace apostrophes by left and right quotation marks
5c6f972 (-2649)Matthias KrackRemove second set of unused routineP parameters
bcb140d (-2650)Matthias KrackPrettify
5113a12 (-2651)Matthias KrackRemove first set of unused routineP parameters
aabaabd (-2652)Matthias KrackUse mathconstants
91d7f76 (-2653)Matthias KrackRemove extra backslash
625d5a9 (-2654)Matthias KrackUse constant with right type
251dd57 (-2655)Matthias KrackRemove duplicate flag
77f8027 (-2656)Matthias KrackRemove unused suppressions
0df6c84 (-2657)Matthias KrackDrop -pedantic flag
bdf17ae (-2658)OKManual generation works fine.Michael LassRevert "toolchain: remove elpa parallel build issue workaround"
d9a7f71 (-2659)OKManual generation works fine.Ole SchüttDocker: Fix ASE test
d158da0 (-2660)Tiziano Müllertoolchain: set proper UTF-8 locale also for other Docker images
6174054 (-2661)OKManual generation works fine.Tiziano Müllerregtesting: use en_US.UTF-8 since it seems more portable
625daf7 (-2662)Tiziano Müllertoolchain: install en_US locale on Fedora as well
cc590ec (-2663)OKManual generation works fine.Juerg HutterMGGA stress tensor for GPW method (#1026)
d3d36bb (-2664)Edward DitlerInclude some Unicode character
a4c43d8 (-2665)Edward DitlerAllow non-ASCII characters.
ff9eaa8 (-2666)Tiziano Müllerdocker: enable utf8 in Ubuntu Docker images
d53dec3 (-2667)Tiziano Müllertoolchain: disable ssl support in cmake-bundled curl
1bfbee4 (-2668)Tiziano Müllertoolchain: remove elpa parallel build issue workaround
63b073b (-2669)OKManual generation works fine.Matthias KrackFix for non-x86 toolchain elpa built
1cac109 (-2670)OKManual generation works fine.Matthias KrackUpdate gnu arch files
0beced9 (-2671)Matthias KrackRemove more obsolete arch files
344626d (-2672)Matthias KrackRemove obsolete arch files
6b106eb (-2673)OKManual generation works fine.Ondrej MarsalekFix ADMM in combination with GW
518f42e (-2674)Matthias KrackFix execlean target; create always cp2k.[ps]opt soft links
ce9023e (-2675)Matthias KrackDowngrade uninitialized from error to warning
2a254cd (-2676)OKManual generation works fine.Matthias KrackUpdate intel arch files
4f34284 (-2677)Matthias KrackRemove unused regtest configuration files
f1192c6 (-2678)Matthias KrackRetire Intel v18 regression tester
6ac2e2a (-2679)Matthias KrackSuppress realloc-lhs warnings; add openmp flag to CFLAGS
484564f (-2680)Matthias KrackSuppress format warnings; add openmp flag to CFLAGS
903ff39 (-2681)Matthias KrackCount warnings
52240b9 (-2682)Matthias KrackPerform proper clean for sopt and popt
00b827f (-2683)OKManual generation works fine.Harmen StoppelsBump to 6.5.6 to fix the cuda streams issue
7a0a665 (-2684)Ole SchüttToolchain: Upgrade Dockerfile.cuda_mkl to nvidia/cuda:11.0-devel-ubuntu20.04
9ecdc78 (-2685)Ole SchüttToolchain: Upgrade to SIRIUS 6.5.5 and SpFFT 0.9.12
fa7ca3e (-2686)OKManual generation works fine.Ole SchüttDashboard: Add test for GCC-9
fd9a017 (-2687)Ole SchüttToolchain: Switch mostly to Ubuntu 20.04
729dd9a (-2688)Ole SchüttDocker: Adopt to new path of ASE tests
70d1587 (-2689)Ole SchüttDocker: Switch i-Pi test to Python3
5eff4ee (-2690)OKManual generation works fine.Patrick SeewaldLow-scaling GW: document new MIN_BLOCK_SIZE_MO parameter
e53f315 (-2691)Patrick SeewaldLow-scaling GW: bug fix
fbcb38c (-2692)Patrick SeewaldLow-scaling GW: memory optimizations for the case of many (>100) GW levels
97bb2ae (-2693)OKManual generation works fine.Tiziano Müllertoolchain: pass -Wno-error=uninitialized to eri_mme_lattice_summation compilation
6d12638 (-2694)FAILEDCompilation failed.Tiziano Müllerdbcsr: update to v2.1.0-rc15 for gcc-10 fixes
4efc606 (-2695)Tiziano Müllertoolchain: add workarounds for gcc-10 compat in quip, plumed, mpich
5d89a4e (-2696)Tiziano Müllertoolchain: copy gcc-10 related patches
99f64af (-2697)Tiziano Müllerqs_ks_atom: fix typo introduced in 137f9b3
169b519 (-2698)Tiziano Müllertoolchain: install valgrind after MPI to get the valgrind MPI wrapper
4b61cae (-2699)Tiziano Müllercall implicitly defined functions consistently
af4e463 (-2700)Tiziano Müllertransport: explicitly cast LOGICAL to C_BOOL
4ac1105 (-2701)Tiziano Müllerpw: explicitly TRANSFER array before passing to dcopy
3513cad (-2702)Tiziano Müllerarnoldi: use cheevd for complex-single precision instead of zheevd
a9c5ff8 (-2703)Tiziano Müllertoolchain/spglib: link to lib64 if used
fed02d5 (-2704)Tiziano Müllertoolchain: add patch to fix cpp in gcc-10
8f44552 (-2705)Tiziano Müllertoolchain: update all packages
447073b (-2706)Tiziano Müllerregtesting: handle empty lines and comments gracefully
3fec431 (-2707)OKManual generation works fine.Ole Schüttgrid: Fix API ambiguity around subpatch pattern
cadfc38 (-2708)Ole Schüttgrid: Add cycles-per-block argument to miniapp
8c2bf85 (-2709)OKManual generation works fine.Ole Schüttgrid: Add README.md
d10d6f6 (-2710)Ole Schüttgrid: Add Doxygen boxes and some touch ups
8aa10f2 (-2711)Ole Schüttgrid: Fix compatibility with GCC < 9
fb3a7dc (-2712)OKManual generation works fine.Ole Schüttgrid: Convert calculate_rho_elec to C
0fac27b (-2713)OKManual generation works fine.Juerg HutterLn PP file bug fix (#1002)
4a78ae4 (-2714)Ole Schüttgrid: Do not rely on assert side-effects
21a643d (-2715)OKManual generation works fine.Ole Schüttaobasis: Fix allocation of sphi in create_primitive_basis_set
61852fc (-2716)Patrick MelixChange BSSE Documentation
3db446f (-2717)OKManual generation works fine.Patrick Seewaldfix access to uninitialized variable
7c9713b (-2718)Patrick SeewaldRI-HFX: initialize libint independently of HFX
d15f8a6 (-2719)OKManual generation works fine.Ole Schütttask_list: Compute matrix buffer offsets during generate_qs_task_list
460a82c (-2720)Ole Schütttask_list: Simplify matrix symmetry handling, two regtests updated
ff68bbe (-2721)Ole Schüttgrid: Move some code into helper routine get_rsgrid_properties
c24cdb2 (-2722)Ole Schütttask_list: Reverse sort order to match processing order
0ace6f3 (-2723)Ole Schütttask_list: Reduce all integer members of task_list_type to 32 bit
d6ab4f1 (-2724)OKManual generation works fine.Juerg HutterBug fix: LSD XC Kernel (#989)
f048338 (-2725)OKManual generation works fine.Ole SchüttQM/MM: Add error message for required COMMENSURATE grids
9d01cf9 (-2726)Ole SchüttAdjust threshold of QMMM/QS/regtest-3/constr_hb_mm.inp
283c0c5 (-2727)Ole SchüttDocker: Improve error messages and comply with shellcheck
5eedb3c (-2728)OKManual generation works fine.Vladimir MironovFix segfault when using QM/MM added charges
658a154 (-2729)OKManual generation works fine.Ole SchüttDocker: Run farming test with psmp and single thread
51267ca (-2730)OKManual generation works fine.Ole Schütt Adjust 3 thresholds due to new collocate implementation
9abc88d (-2731)Ole Schüttgrid: Improve error message in grid_collocate_replay
c4ddbdf (-2732)OKManual generation works fine.Ole SchüttConventions: Ignore -Winteger-division because loop unrolling leads to false alerts
360090b (-2733)Ole SchüttFix out-of-bounds in trunc_CS_poly_n20
45a9cda (-2734)Michael LassRegtests for new direct submatrix sign solvers
900756f (-2735)Michael LassAdd submatrix-based sign computation with internal mu adjustment
342d884 (-2736)Michael Lasssubmatrix_dissection: measure time of communication-involving routines
304a80f (-2737)Michael Lasssubmatrix_dissection: provide procedure to get all relevant columns
dba7c46 (-2738)Michael LassRefactor dense_matrix_sign_direct
9176043 (-2739)OKManual generation works fine.Ole SchüttDocker: Fix ASE test (was false positive for a while)
3b6ef3b (-2740)OKManual generation works fine.abussyXAS_TDP| switch to proper DBCSR symmetry types + remove some tmp arrays
a608e04 (-2741)OKManual generation works fine.Ole SchüttToolchain: Update GCC to version 9.3.0
7f99a85 (-2742)Ole SchüttInput: Abort upon undefined keyword type
4b0212a (-2743)Ole SchüttAdjust 4 thresholds due to new collocate implementation
eeb0cb9 (-2744)OKManual generation works fine.Paul ClabautFixe a problem for gal19 and the test
66176c8 (-2745)OKManual generation works fine.Matthias KrackAdjust tolerance
0695c65 (-2746)Matthias KrackUpdate year
3f90c5b (-2747)OKManual generation works fine.Matthias KrackAdd parameter routineP when routineN is defined
3e86135 (-2748)OKManual generation works fine.Matthias KrackFulfil or suppress conventions
edbeeec (-2749)Matthias KrackAdd xyz to dcd file converter
20529b2 (-2750)Matthias KrackRemove STAT flag from DEALLOCATE and READ
5c95e74 (-2751)Matthias KrackAdjust tolerance
f704945 (-2752)OKManual generation works fine.Ole Schütttask_list: Add radius to task_type
4a33058 (-2753)Fabian DucryAdjust the Pressure Tolerance in regtests
9cd22d6 (-2754)Fabian DucryPrint the constrained and the unconstrained internal pressure
c405d2f (-2755)Fabian DucryFix CELL_OPT ignoring CONSTRAINT for convergence criterion
3b42c2a (-2756)OKManual generation works fine.Ole Schütttask_list: Add rs_scatter_matrix to access blocks directly from receive buffer
a9c3103 (-2757)Ole Schütttask_list: Replace int8 encoding with atom_pair_type
ac9d9e6 (-2758)OKManual generation works fine.Jan Wilhelmadjust regtests such that total energy is still updated by EXX+RPA xc energy
adf97b5 (-2759)Jan WilhelmPrint Pade parameter reset instead of warning
4a622d8 (-2760)Jan Wilhelmguarantee that total energy is unchanged when not updating exchange-correlation energy
84d4f61 (-2761)Jan WilhelmOnly print+update wavefunction correlation energy when explicitly requested in GW. Reason: When doing RI for the exchange-self energy, Fock exchange is not computed since it includes computational overhead.
d9a0891 (-2762)Jan Wilhelmadd mp_sync before and after local data operations
05a1670 (-2763)Jan Wilhelmremove two unused routines
9116833 (-2764)OKManual generation works fine.Ole Schüttgrid: Fix conventions
cf02a8c (-2765)Ole SchüttAdjust 2 thresholds due to new collocate implementation
dcc0291 (-2766)OKManual generation works fine.Ole Schüttgrid: Adjust threshold for collocate unittest
c8191ae (-2767)Ole Schütt Adjust 16 thresholds due to new collocate implementation
c4214a0 (-2768)Ole Schüttgrid: Print only one line per unittest sample
5c68494 (-2769)Ole SchüttAdjust 20 thresholds due to new collocate implementation
3d46332 (-2770)Juerg HutterAdjust electronic configuration for Ce/Gd, used in initial guess only (#959)
0f92384 (-2771)OKManual generation works fine.Ole SchüttAdjust 87 thresholds due to new collocate implementation
784cdb7 (-2772)Ole SchüttStabilize tests/QS/regtest-mp2-stress/H2O_stress_an.inp
8599b93 (-2773)Ole Schüttgrid: Convert collocate_pgf_product to C
0aabbc3 (-2774)OKManual generation works fine.Hans PabstPrettified all fypp sources.
4c752ed (-2775)Hans PabstIssue #922: fixed side-effect about advancing an iterator inside of an assertion (src/common/cp_linked_list.fypp).
e7c6bfc (-2776)Ole SchüttPW: Prevent halos from overlapping with each other
99be82d (-2777)OKManual generation works fine.Michael Lasstoolchain: collection of small fixes
b3d5a84 (-2778)OKManual generation works fine.Paul ClabautAdd an implementation of the GAL19 forcefield and suitable regtests
b021919 (-2779)OKManual generation works fine.Fabian DucryAdd D3_EXCLUDE_KIND_PAIR keyword (#956)
9a1d529 (-2780)OKManual generation works fine.Arno ProemeUpdated QMMM_MQAE README to include paper reference
715774f (-2781)Arno ProemeUpdated QMMM_CBD_PHY benchmark
2b3cdbe (-2782)Arno ProemeUpdated QMMM_MQAE benchmark
3b2c8ec (-2783)Arno ProemeUpdated QMMM_ClC
2223d51 (-2784)Arno ProemeUpdated CBD_PHY QM/MM benchmark
1f96ed3 (-2785)Arno ProemeUpdated CBD_PHY QM/MM benchmark
c447896 (-2786)Arno ProemeUpdated CBD_PHY QM/MM benchmark
91ee965 (-2787)holly-tbenchmarks: update QMMM READMEs
3dd572a (-2788)holly-tbenchmarks: remove QMMM benchmark file
a4ee7f8 (-2789)holly-tbenchmarks: add QMMM benchmarks
574527f (-2790)holly-tbenchmarks: add QMMM benchmark
9623a80 (-2791)Rustam Z. KhaliullinUpdate LCP tests to account for the new keyword default
34e985b (-2792)Rustam Z. KhaliullinPrettify
368de17 (-2793)Rustam Z. KhaliullinAdjust regtest-almo-trustr settings
171f1d9 (-2794)Rustam Z. KhaliullinRepeat: fix a bug in the quadratic solver that affects all trust region methods
82a7cef (-2795)Rustam Z. KhaliullinFix memory leak in block-diagonal trustr
df595d5 (-2796)Rustam Z. KhaliullinPrettify
06b0715 (-2797)Rustam Z. KhaliullinAdd trust region optimization of block-diagonal ALMOs
7cdfc81 (-2798)Dr. Mathieu TaillefumierUpdate to the latest version
f2ee233 (-2799)Dr. Mathieu TaillefumierUpdate of sirius
a28a175 (-2800)Juerg HutterPW_HFX (#954)
c4ab5c3 (-2801)OKManual generation works fine.Patrick SeewaldRPA: minimal output on progress of calculation
3dcdb90 (-2802)OKManual generation works fine.Matthias KrackFix extension for unittests
3cda720 (-2803)Ole SchüttDashboard: Remove current-sopt/popt and rename farming
d44c842 (-2804)Ole SchüttDocker: Switch test_farming to use pdbg
fd64a9d (-2805)Ole SchüttDocker: Remove test_sopt and test_popt
35f1aad (-2806)Ole SchüttFix arch/minimal.sdbg
a4c458c (-2807)OKManual generation works fine.Matthias KrackRemove obsolete regtest configuration files
e755bf2 (-2808)Matthias KrackRemove obsolete sopt and popt arch files
e15be0a (-2809)OKManual generation works fine.Ole SchüttDocker: Remove popt from scaling test
2902a7c (-2810)Ole SchüttMake sopt/popt aliases for ssmp/psmp with OMP_NUM_THREADS=1
1e4446c (-2811)Ole SchüttToolchain: Make OpenMP mandatory
31333cd (-2812)Patrick Seewaldlow-scaling RPA: fix #928 (regtest performance regression)
d3bcbe0 (-2813)Patrick SeewaldRI-HFX: tighter filter threshold for failing regtest
4428799 (-2814)Matthias KrackPrint vdW method label
7930579 (-2815)Matthias KrackMore digits for cell output
7e691b2 (-2816)OKManual generation works fine.Matthias KrackPrettify
26d7c8d (-2817)Matthias KrackFix box unit string for velocity dump
6e0731f (-2818)OKManual generation works fine.holly-tQMM: Add OpenMP to GEEP subroutines
5ba09c0 (-2819)OKManual generation works fine.holly-tlibcp2k: add set_cell to libcp2k
5a80462 (-2820)OKManual generation works fine.abussyXAS_TDP| fixup
6e60622 (-2821)OKManual generation works fine.Robert Schadenew citations (#933)
ce96559 (-2822)OKManual generation works fine.Ole SchüttManual: Fix generate_sitemap.py
937b9d8 (-2823)bernsteiFix bug in AD_LANGEVIN thermostat that made it fail with anything except REGION GLOBAL
720a983 (-2824)OKManual generation works fine.Ole SchüttMove to Python3 - Part 2
8ba70f2 (-2825)OKManual generation works fine.Ole SchüttMove to Python3
99a5310 (-2826)OKManual generation works fine.Hans Pabstupdated tolerance (#925)
de96561 (-2827)Hans PabstMark variables only involved in CPASSERT as used
424586f (-2828)Patrick SeewaldRI-HFX: compressed data needs to be updated if tensor is redistributed
c025a0f (-2829)Patrick SeewaldRI-HFX: fix regtests and overflow error message
0996883 (-2830)Patrick SeewaldRI-HFX: higher default precision for compression
9d3c459 (-2831)Patrick Seewald3-center libint integrals: remove duplicate code
5a5fcdf (-2832)Patrick SeewaldRI-HFX: reduce memory by compressing tensor data
aa8e558 (-2833)OKManual generation works fine.Ole SchüttManual: Fix typo in deprecation notice
ba3f5fd (-2834)Ole SchüttManual: Add deprecation and removal notices
e9c62eb (-2835)Ole SchüttManual: Write keyword removal status to xml
2e995ee (-2836)OKManual generation works fine.Juerg HutterInitialize arrays #890 (#917)
75ef8b1 (-2837)OKManual generation works fine.Fabian DucryCsr write (#915)
40deda8 (-2838)OKManual generation works fine.Hans PabstDashboard fixes on top of #913 (#916)
542d4af (-2839)OKManual generation works fine.Hans PabstExp radius (#913)
8911803 (-2840)OKManual generation works fine.Matthias KrackDrop Intel compiler flag -fp-model precise
3a19c73 (-2841)OKManual generation works fine.Hans PabstFixed remaining Dashboard results (#910)
c495b55 (-2842)OKManual generation works fine.Hans PabstDashboard fixes on top of #905 (#908)
f34dd08 (-2843)OKManual generation works fine.Hans Pabstfixed perf.regression introduced with #444 (#905)
36d56ed (-2844)Juerg HutterAvoid 0**0 #890, follow up to #892 (#907)
e214989 (-2845)Fabian DucryKab param (#904)
ecf4ed0 (-2846)Matthias KrackAdd ARM GNU regression tester
7f52683 (-2847)OKManual generation works fine.Patrick SeewaldRI HFX: minor change in filtering
93b02dc (-2848)OKManual generation works fine.Patrick SeewaldRI-HFX: change contraction order in RI-RHO variant
a2a2383 (-2849)Dr. Mathieu TaillefumierUpdate to latest version of cosma
6487720 (-2850)OKManual generation works fine.Hans PabstUpdated reference values on top of #444 (#901)
e5bafc3 (-2851)OKManual generation works fine.Hans Pabstao_util: optimized exp_radius (#444)
f0d6626 (-2852)Matthias KrackFix type mismatch
0a2361e (-2853)OKManual generation works fine.Matthias KrackReduce memory footprint of 2 regtests
fdc6cde (-2854)OKManual generation works fine.Matthias KrackPSI regtester update (Intel v19.0.4.243 -> 19.1.1.217)
6a92cca (-2855)Matthias KrackPSI regtester update (gnu 7.4.0 -> 8.3.0)
3dae760 (-2856)Matthias KrackExplicit instead of implicit type conversion
39a048b (-2857)OKManual generation works fine.Patrick Seewalduse double precision to fix convention violation
b04255b (-2858)OKManual generation works fine.Matthias KrackRemove redundant line
ae907ff (-2859)Matthias KrackSwitch build order due to dependencies
2526c2b (-2860)Matthias KrackEnable ELPA build on a non-x86_64 architecture
42290db (-2861)Matthias KrackAdd k point weight to band structure printout
728f956 (-2862)OKManual generation works fine.Juerg HutterAvoid 0**0 calclulations (#892)
885f58d (-2863)OKManual generation works fine.Juerg HutterFix PW92 functional : high-density limit starting at rs=0.5 (#891)
6415e23 (-2864)OKManual generation works fine.Patrick Seewaldlow-scaling RPA: bug fix
73c3e10 (-2865)Patrick SeewaldUpdate DBCSR
098a9ae (-2866)Patrick SeewaldRI HFX: improve defaults & input
c1d5dea (-2867)Patrick Seewaldfix due to DBCSR update
4826a90 (-2868)Patrick Seewaldupdate DBCSR
d526c34 (-2869)Patrick SeewaldRI HFX: smaller RI basis to lower libint requirements (lmax) for regtests
5b80343 (-2870)Patrick SeewaldRI HFX: remove unneeded filtering
75ea3f3 (-2871)Patrick SeewaldRI HFX: extend batched contraction to save memory for RI-RHO variant
c9a73d8 (-2872)Patrick SeewaldRI HFX: better load balancing for RI-MO variant
2b878fb (-2873)OKManual generation works fine.Michael Lasssubmatrix_dissection: use message_passing instead of dbcsr_mpiwrap
3e7b916 (-2874)OKManual generation works fine.Juerg HutterLocal energy: no local core charge available case added (#885)
91d9f7f (-2875)OKManual generation works fine.abussySmarter buffer allocation for LIBXSMM 3-center contraction
f2d83e1 (-2876)OKManual generation works fine.Tiziano Müllerparsing: add options to mark keywords as deprecated/removed
4019062 (-2877)Tiziano Müllerbenchmarks/tests: replace old-style RI_AUX_BASIS_SET syntax
603c962 (-2878)Augustin BussyOptimization of 3-center integrals contraction using LIBXSMM (#875)
55f6b15 (-2879)OKManual generation works fine.abussyUpdating regtests depending on fixed def2-SVP Hydrogen
a078520 (-2880)OKManual generation works fine.Ole SchüttToolchain: Disable runtime warning about temporary arrays.
d7638b7 (-2881)OKManual generation works fine.Eisuke KawashimaFix def2-SVP basis for hydrogen
165fdc2 (-2882)OKManual generation works fine.Patrick Seewaldadapt regtest tolerance
72cfd92 (-2883)Patrick SeewaldXAS_TDP: Remove unused variable
42512eb (-2884)Patrick SeewaldRI HFX: optimize block sizes for GPUs (RI-MO variant only)
65eea7c (-2885)OKManual generation works fine.Tiziano MüllerMakefile: set the default ARCH from a Spack env if available
a91bc39 (-2886)OKManual generation works fine.Hans Pabstcollect code optimizations on top of #864 and #868 (#869)
3046fae (-2887)OKManual generation works fine.Ole SchüttToolchain: Fix Pexsi build on Fedora
1f35520 (-2888)Hans PabstMake use of extreme value determined by revised eri_3center/overlap3 (#868)
cb19e62 (-2889)OKManual generation works fine.Ole SchüttAdjust tolerance of QS/regtest-gapw-4/CO_xastpxfh_pdos.inp
74173cb (-2890)Ole SchüttAdjust tolerance of QS/regtest-gpw-5/si8_pulay_inverse.inp
4d94b9f (-2891)Ole SchüttAdjust tolerance of QS/regtest-gpw-4/H2-geo-4.inp
71703c0 (-2892)Ole SchüttDocker: Give i-Pi a bit more time to startup
9927c90 (-2893)OKManual generation works fine.Patrick Seewaldlow-scaling RPA: bug fix
3e62b4a (-2894)Patrick SeewaldUpdate DBCSR
59d1c67 (-2895)Aliaksandr YakutovichSimplify aiida test.
644c9ba (-2896)Hans Pabsteri_3center optional extreme value and improved pgf_sum_2c_gspace_1d_deltal
c893732 (-2897)OKManual generation works fine.Ole SchüttDocker: Set timeout on i-pi test
a67c735 (-2898)Ole SchüttToolchain: Enable OpenMP for coverage and valgrind runs
8e60251 (-2899)Ole SchüttToolchain: Enable PESXI only with OpenMP
10ffc88 (-2900)Ole SchüttDashboard: Html escape commit messages and authors
4c2feed (-2901)OKManual generation works fine.Hans PabstThis restores the original code of atom_operators.F (minus some minor format adjustments).
9b4ddb7 (-2902)Hans PabstPrettify.
100f1cb (-2903)Hans PabstUse more flexible "rank-remapping" (non-F08). In fact, this pattern can "cast" without restrictions regarding the source/target ranks unlike F08's rank-remapping syntax. The expression, "mat => omat(1:ii, 1:ii)" on the other hand produces an array-temporary.
b1edebd (-2904)Hans PabstImproved support for Cray Compiler.
d345794 (-2905)OKManual generation works fine.Juerg HutterUPF potentials without nonlocal part: skip array copy #857 (#860)
f721000 (-2906)OKManual generation works fine.Eisuke KawashimaImplement tools/toolchain/scripts/install_intelmpi.sh
d3bb141 (-2907)Tiziano Müllertoolchain: use FAST_MATH_LIBS if no reflapack was requested
382682f (-2908)Michael Lasstoolchain: avoid use of arch in install scripts
6124675 (-2909)Ole SchüttToolchain: Add Licenses section to Readme
c6ea91f (-2910)Ole SchüttToolchain: Merge Readme files
243d468 (-2911)Ole SchüttToolchain: Update PEXSI to version 1.2.0
94a0356 (-2912)Ole SchüttToolchain: Update SuperLU_DIST to version 6.1.0
1503380 (-2913)Ole SchüttToolchain: Remove METIS and ParMETIS
da85d78 (-2914)Ole Schütttoolchain: Disable Cosma when MPI is unavailable
4c021fa (-2915)OKManual generation works fine.Taillefumier MathieuAdd cosma as a replacement of the scalapack matrix multiplication
3265c56 (-2916)OKManual generation works fine.Patrick SeewaldDBCSR update: changes in tensor API (#842)
063995b (-2917)OKManual generation works fine.Jan Wilhelmsort the basis in the low-scaling GW performance test to improve performance
674f4d1 (-2918)Jan Wilhelmremove left-over test
b06dc2f (-2919)OKManual generation works fine.Patrick SeewaldChange defaults for RI metric for low-scaling RPA methods
5b90666 (-2920)OKManual generation works fine.Jan Wilhelmprint warning instead of abort in case a quasiparticle energy level doesn't converge
9040e97 (-2921)OKManual generation works fine.Patrick SeewaldFix sorting of basis exponents together with GAPW
c2e2fb2 (-2922)OKManual generation works fine.Juerg HutterCDFT Hirshfeld charges: indexing bug fix. (#849)
dab5da9 (-2923)abussyXAS_TDP| scaled down regtest
470af4c (-2924)OKManual generation works fine.Hans Pabstavoid array temporaries (#843)
fa71a08 (-2925)abussyXAS_TDP| Fixed OMP critical for intel compiler
442d695 (-2926)abussyXAS_TDP| Reintroduced TC RI_METRIX + fixes
fffc99a (-2927)abussyXAS_TDP| Updated ADMM regtest for GGA correction
5080e9c (-2928)abussyXAS_TDP| Added SOC warning
0e1145a (-2929)abussyXAS_TDP| 3-center integrals refactoring (storing in dbcsr_tensors instead of o3c_containers)
5200a57 (-2930)abussySlight refactoring + OMP parallelizaiton of qs_harmonics_atom.F
ea7686c (-2931)abussyXAS_TDP| Removed truncated Coulomb operator from RI_METRIC
445b182 (-2932)abussyXAS_TDP| Kernel matrix minor refactoring
99ee7b4 (-2933)abussyXAS_TDP| Tightened regtests thresholds
398120c (-2934)abussyXAS_TDP| Imporved MPI parallelization in xc-kernel integration
cb0bfe3 (-2935)OKManual generation works fine.Ole SchüttToolchain: Fix intel apt source.list
131b0f9 (-2936)OKManual generation works fine.Patrick SeewaldRI-HFX: minor fix for output handling
4c2c608 (-2937)OKManual generation works fine.Jan Wilhelmuse all eigenvalues when inverting the overlap matrix in MP2/RPA/GW
a068fe9 (-2938)Jan Wilhelmenable scGW0 with RI for the exchange self-energy
ff90d05 (-2939)OKManual generation works fine.Patrick SeewaldRI HFX: abort with a meaningful message if tensors are empty
645b7d2 (-2940)OKManual generation works fine.Frederick SteinFix thresholds of regtests QS/regtest-hfx-wfn-fitting/CH4-rsLDA.inp and QS/regtest-hfx-ri/H2O-hfx-coulomb.inp to match Dashboard regtester Ubuntu, GCC 8 (ssmp)
efadb02 (-2941)OKManual generation works fine.Matthias KrackSwitch to latest libxsmm release 1.15
a5caa18 (-2942)Matthias KrackElaborate band structure output
7082766 (-2943)Matthias KrackAdd missing unit
8d38fd4 (-2944)Matthias KrackFix subscript typo
485273c (-2945)Michael LassWork around issues with OOP and OpenMP in older GCC versions
b43706d (-2946)Juerg HutterBug fix: uninitialized variable #833 (#834)
6e3ab89 (-2947)OKManual generation works fine.Ole SchüttDocker: Add python3 to install_basics.sh
9acbd65 (-2948)Hans PabstLIBXSMM 1.15 (#830)
6f99876 (-2949)OKManual generation works fine.Jan WilhelmShifted warning into mp2_grids, removed code that was used with mixed Minimax-Clenshaw grids that are not in the code any more
0afc160 (-2950)Jan Wilhelmremoved empty line
4755e83 (-2951)OKManual generation works fine.Jan Wilhelmseparate internal filter for low-scaling methods; adapt GW regtest (#828)
40b9ef4 (-2952)OKManual generation works fine.Eisuke KawashimaFix typo
0d0e004 (-2953)Ole Schüttprettify: Stop removing certain comments
698580b (-2954)Ole SchüttToolchain: Fix PKG_CONFIG_PATH in install_fftw.sh (Louis Stuber)
5bfd09c (-2955)Frederick SteinHFX: Add longrange potential for ADMM
f37d4cf (-2956)Frederick SteinMP2: Fix wrong format string
2dbb97e (-2957)Frederick SteinXC: Bugfix srLDA
e5e83c5 (-2958)Michael LassLS: reuse matrix_s_sqrt_inv when using sign_symmetric
46d7e16 (-2959)Michael Lassdensity_matrix_sign: make new arguments optional
b2deae6 (-2960)Michael Lasssubmatrix_types: use sort from util
8629c76 (-2961)Michael LassAdhere to coding conventions
76527c1 (-2962)Michael LassAdd regtests for symmetric sign calculation and submatrix method
a540c23 (-2963)Michael LassAdd bibliography entry for submatrix method
650a7fd (-2964)Michael LassLS: Add direct solver for sign method on submatrices
fb312fe (-2965)Michael LassLS: Add sign calculation based on submatrix method
c2469e9 (-2966)Michael LassLS: Add symmetric orthogonalization
c739195 (-2967)Michael LassAdd implementation of the submatrix method
7acb429 (-2968)Michael LassAdd methods and types required for submatrix method
d240586 (-2969)Eisuke Kawashimatools/toolchain: Use MPICC, MPICXX and MPIFC variables to build toolchain
304f5e8 (-2970)Ole SchüttBenchmarks: Remove obsolete MAP_CONSISTENT keyword
815b46f (-2971)Ole SchüttDocker: Add input check for benchmarks
d4fd0e2 (-2972)OKManual generation works fine.shoshijakbenchmarks/QS_mp2_rpa/32: fix included file name
51a2e8e (-2973)Jan Wilhelmupdate input of performance benchmarks
329ceef (-2974)Patrick SeewaldRI-HFX: minor fixes
05aa757 (-2975)Juerg HutterMultiplication in int_8
776b15a (-2976)rzk1Fix ielem bug: compute_gradient in almo_scf_optimizer.F (#800)
08691cf (-2977)OKManual generation works fine.Patrick SeewaldRI HFX: Adjust threshold for H2O-hfx-identity.inp
6f13f0d (-2978)Alfio LazzaroUpdate DBCSR to v2.1.0-rc10 (#809)
1736ca2 (-2979)Juerg HutterAvoid integer overflow in hash calculation (#812)
e22ab4c (-2980)Patrick SeewaldRI HFX: remove unstable regtest
799f336 (-2981)Patrick SeewaldRI HFX: converge regtests with a tighter EPS_SCF
4ea7bcf (-2982)Patrick SeewaldRI HFX: use cp_fm_power to calculate square root/inverse of (P|Q) by default
781aeec (-2983)Patrick SeewaldRI HFX: fix memory leak
77a02e3 (-2984)Patrick SeewaldRI HFX: fix access to undefined pointer
8bd161b (-2985)OKManual generation works fine.Ole Schütttoolchain: Fix Dockerfile.cuda_mkl
9fba167 (-2986)Jan WilhelmChange input structure of wavefunction correlation section (#806)
f483131 (-2987)OKManual generation works fine.Patrick SeewaldRI HFX: print DBCSR performance
49797a4 (-2988)Patrick SeewaldRI HFX: optionally calculate condition number of (P|Q) matrices
cc63489 (-2989)Patrick SeewaldFixing copyright banners
537ca35 (-2990)Patrick SeewaldRI HFX: fix regtests
f21a202 (-2991)Patrick SeewaldRI HFX: Fix stack overflow
4f6b32e (-2992)Patrick Seewaldremove unnecessary calls to dbcsr_t_clear
95c38f7 (-2993)Patrick SeewaldRI HFX: impose sparsity of 3-centers integrals to contracted tensor
28fe9f5 (-2994)Patrick SeewaldRI HFX: change contraction order for RI-RHO variant
fc268b6 (-2995)Patrick SeewaldRI HFX: adopt recent optimizations from low-scaling RPA
c715faa (-2996)Patrick SeewaldRI HFX: batched contraction to save memory (RI-MO variant only)
55658f6 (-2997)Patrick SeewaldRI HFX: make MOs optional
aa2718a (-2998)Patrick SeewaldRI HFX: fix regtests
e32a109 (-2999)Patrick SeewaldRI HFX: minor tweaks for block sizes and complete output of parameters
3568f8f (-3000)Patrick SeewaldRI HFX: localized MOs
cb18fd8 (-3001)Patrick SeewaldRI HFX: save memory by storing 3-center integral tensor in symmetric format
ee77ca9 (-3002)Patrick SeewaldRI HFX: introduce filter parameter for 3-center integrals storage
c75f7a8 (-3003)Patrick SeewaldRI HFX: minor documentation improvement
4a71912 (-3004)Patrick SeewaldRI HFX: filter matrices after dense operations
4bdf3ba (-3005)Patrick SeewaldRI HFX: refactoring and improved output
a091854 (-3006)Patrick SeewaldRI HFX: more stable dense methods (scalapack) for matrix inverse and square root
1d0b8c2 (-3007)Patrick SeewaldRI HFX: make invert_hotelling verbose
a11e60e (-3008)Patrick SeewaldRI HFX: use different filter_eps for 2c integral tensor
f7de199 (-3009)Patrick SeewaldRI HFX: optimized process grid for (MO RI AO) tensor
3c30079 (-3010)Patrick SeewaldRI HFX: filtering of DBCSR matrices/tensors
8bf9862 (-3011)Patrick SeewaldRI HFX: optimized process grids
fde91e8 (-3012)Patrick SeewaldRI HFX: memory optimizations
2af6057 (-3013)Patrick SeewaldRI HFX: split blocks of combined dimension
8367ac9 (-3014)Patrick SeewaldRI HFX: fix for OpenMP
13bfdf8 (-3015)Patrick SeewaldRI HFX: set initial value for auto_basis_ri_hfx
f874287 (-3016)Patrick SeewaldRI implementation of Hartree-Fock exchange
295a4e9 (-3017)Patrick Seewaldupdate DBCSR
3988e81 (-3018)OKManual generation works fine.Ole SchüttReadme: Add link to cp2k.org/funding
0d12301 (-3019)Ole SchüttConventions: Add check for portable filenames
3390b8d (-3020)Ole SchüttToolchain: Remove colon from filenames
1e5064a (-3021)OKManual generation works fine.Ole SchüttDashboard: Add fedora-psmp tester
bc478fe (-3022)OKManual generation works fine.Ole Schüttdocker: Remove obsolete computation of non-fixed reference values
9ec25a5 (-3023)Ole Schüttdocker: Add Fedora support to install_basics.sh
56f8c45 (-3024)Ole Schütttoolchain: Fix Dockerfile.cuda_mkl
ac0eadd (-3025)Jan Wilhelmrevert intents to original state
2209383 (-3026)Jan Wilhelmundeclare some intents
8853cb6 (-3027)Jan Wilhelmadd intents
d0b00c5 (-3028)Jan Wilhelmpure subroutine, remove allocatable restriction to arrays
8b35586 (-3029)Jan Wilhelmadapt header
4b96d41 (-3030)Jan Wilhelmremoved comments
f8309d9 (-3031)Jan Wilhelmremove dummy variables
23484a8 (-3032)Jan Wilhelmset minimax_exp.F in original state
53c0abc (-3033)Jan WilhelmAdd minimax grids with 26, 28, 30, 32, 34 that enable accuracy of < 0.01 eV for the GW100 test set. Remove mixed Clenshaw-Curtis/minimax grids.
69f1a64 (-3034)OKManual generation works fine.Ole Schütttoolchain: Add Fedora support
f4680f8 (-3035)Ole Schütttoolchain: Reduce number of layers in Dockerfile
552c70d (-3036)OKManual generation works fine.Matthias KrackAdd GTH-PP and MOLOPT basis set for U to database
43c5108 (-3037)Eisuke KawashimaSet VDWXC_DIR to enable SIRIUS to find libvdwxc
bff3c63 (-3038)OKManual generation works fine.Patrick SeewaldLow-scaling RPA/GW: bug fixes / documentation
73e2052 (-3039)OKManual generation works fine.Ole SchüttMerge pull request #787 from oschuett/current2
fff91b3 (-3040)Ole SchüttPrettify
2526173 (-3041)Ole SchüttFormat all Python files with black
6a8ff8f (-3042)Ole SchüttDocker: Run formatting check on all files
e7c7ed1 (-3043)Ole SchüttMigrate MD initialization test to Fist
268211a (-3044)OKManual generation works fine.Matthias KrackAdjust tolerance
64e21a5 (-3045)OKManual generation works fine.Patrick SeewaldUpdate low-scaling Laplace-MP2 regtests
3709989 (-3046)Patrick SeewaldLow-scaling Laplace-MP2: fix uninitialized values
689a4bb (-3047)Patrick SeewaldLow-scaling RPA: fix out-of-bounds array access for k points
5297764 (-3048)Patrick Seewaldupdate DBCSR
0689b8a (-3049)Patrick SeewaldLow-scaling RPA/GW: update regtests
7d7496d (-3050)Patrick SeewaldLow-scaling RPA: enable MEMORY_CUT 5 / batched contraction by default
8784d52 (-3051)Patrick Seewaldlow-scaling RPA/GW: fix uninitialized value
6ca3058 (-3052)Patrick Seewaldlow-scaling RPA/GW: document parameters outside of IM_TIME section
25c05e1 (-3053)Patrick Seewaldlow-scaling RPA/GW: improved input / output
67d0e8e (-3054)Patrick SeewaldUpdate DBCSR
b5fa45f (-3055)Patrick SeewaldLow-scaling RPA/GW: Reduce memory bottleneck of 3-center integral calculation
24abbe5 (-3056)Patrick SeewaldLow-scaling RPA: adapt regtests
9b43173 (-3057)Patrick SeewaldLow-scaling RPA/GW: remove legacy code that causes problems
3e04d33 (-3058)Patrick Seewaldlow-scaling RPA/GW: sort basis sets with respect to exponent
11157cc (-3059)Patrick Seewaldlow-scaling RPA/GW: optimizations and refactoring
61790e2 (-3060)mattiatjclean-up: ALLOCATABLE instead of POINTER, descriptions for output files, deallocations
ba79d66 (-3061)mattiatjclean-up: ALLOCATABLE instead of POINTER, descriptions for output files, deallocations
1ead53a (-3062)mattiatjuse symmetric neighbourlist to construct commutators (anti-symmetric)
7ffaae8 (-3063)mattiatjuse MATMUL instead of dgemm for building the non-local commutators
6197a62 (-3064)mattiatjPut integral calculation over gth basis set and ppnl projectors in sap_kind_types and extend for moments
c680f98 (-3065)mattiatjminor adaptions and comments
5612872 (-3066)mattiatjOnly calculate commutators if RTP, print momenta in vel. repr. in exponential notation
3a04bf1 (-3067)mattiatjclean up
a041acb (-3068)mattiatjadd second reference point in DFT%PRINT%MOMENTS
c212c32 (-3069)mattiatjAdd non local commutator term for the application of periodic delta pulse
2c756f6 (-3070)mattiatjAdd calculation of nl commutator expectation values and add to conv. calculation for magnetic dip. moment and velocity reprs.
5a454a7 (-3071)mattiatjAdd keyword and refpoint for non local commutator
1202fe0 (-3072)mattiatjAdapt non-local commutator calculation for vel. reprs. of magn. dipole and el. quadrupole moments. Refpoint is missing still
0725d8b (-3073)mattiatjCalculate moments and derivatives simultaneously if quadrupole in vel. reprs. is requested
e9e97cc (-3074)mattiatjAdd vel. reprs. expectation value calcuations
f71d87e (-3075)mattiatjIntegral calculation for quadrupole in vel reprs.
7b03120 (-3076)mattiatjAdd all pointer stuff; integrals are missing still
a8230b8 (-3077)mattiatjAdd print functionality for vel. repr. expectation values
c2570cb (-3078)mattiatjAdd keyword VEL_REPRS for RTP velocity representations and adapt routines
fbd5a85 (-3079)Tiziano Müllerprettify: fix logger/exception-handling issues
ae3c58d (-3080)Tiziano Müllerprettify: drop Python 2 imports
febe55d (-3081)Tiziano Müllerprettify: print message about prettified file
58ebbcb (-3082)Tiziano Müllerpre-commit: run prettify with --no-report-errors
07dd7ba (-3083)Tiziano Müllerpre-commit-config: update hooks, exclude fypp
2a0f2a8 (-3084)OKManual generation works fine.Jan WilhelmSimplify input (#783)
76d510d (-3085)OKManual generation works fine.zjing7Fixed a bug of reading VIB_EIGS_FILE_NAME and add test for MD initialization
26675c8 (-3086)OKManual generation works fine.Ole Schüttdocker: Set OMP_NUM_THREADS in i-PI test
9844dd2 (-3087)OKManual generation works fine.Jan WilhelmRemove unused input variables, optional printing of self-energy for real frequency (#776)
d93e06c (-3088)OKManual generation works fine.Harald ForbertSpeedup dipole correction regtests [sghosh]
5bb94eb (-3089)OKManual generation works fine.Ole Schüttgrid: Add grid_api.F
e3a5540 (-3090)Ole Schüttgrid: Remove lmax_global argument from collocate_pgf_product
9f75210 (-3091)Ole Schüttgrid: Merge idir and ir into ga_gb_function argument
e4387f1 (-3092)Ole Schüttgrid: Move collocate_gauge_ortho into qs_linres_current.F
e1bf4e7 (-3093)OKManual generation works fine.Ole Schüttgrid: Move radius calculation out of integrate_pgf_product
5dc668a (-3094)Ole Schüttgrid: Move radius calculation out of collocate_pgf_product
4470b2e (-3095)Ole SchüttRemove MAP_CONSISTENT input keyword by hard coding it to TRUE
ae38e45 (-3096)Ole SchüttRemove MAP_CONSISTENT from all regtests
5e79acd (-3097)Ole SchüttEnable MAP_CONSISTENT for all regtests
887ea00 (-3098)Eisuke KawashimaAdd .github/CONTRIBUTING.md
f00cd85 (-3099)OKManual generation works fine.Tiziano Müllerre-prettify after prettifier change
6e412ea (-3100)Jacob WilkinsSwitch prettify to Python 3 for f-strings
da071e1 (-3101)Jacob WilkinsConvert to RE builder style
4574fad (-3102)Jacob WilkinsUpdate normalizeFortranFile.py
9cabac6 (-3103)OKManual generation works fine.Jan Wilhelmdisable mixed Minimax-Clenshaw grid for Laplace MP2
0482296 (-3104)OKManual generation works fine.rzk1Direct unconstrained variable-metric localization of one-electron orbitals (#762)
abecc61 (-3105)Ole Schüttdo_regtest: Pass cp2k root dir as first argument to unit tests
14c1adf (-3106)Ole Schütttoolchain: Add -std=c99 -Wall -Wextra -Werror to CFLAGS
ce4d3d3 (-3107)Ole Schüttgrid: Remove redundant rab2 argument
a8ceefa (-3108)OKManual generation works fine.Patrick SeewaldMP2/RPA: generate RI basis early
b51c98a (-3109)Jan WilhelmevGW regtest for cubic scaling GW
421e1e2 (-3110)Jan Wilhelmfix leak
d7d6b6e (-3111)Jan Wilhelmdeleted helper function
3e3db28 (-3112)Jan Wilhelmdeallocate dbcsr matrix
95af3ad (-3113)Jan Wilhelmimproved GW time/frequency treatment
0c14805 (-3114)Jan Wilhelmadded references
860eb82 (-3115)Patrick Seewaldupdate dbcsr
08fb5cc (-3116)Patrick SeewaldRevert "Rollback to DBCSR 2.0.1"
c772d90 (-3117)OKManual generation works fine.Eisuke KawashimaUpdate DOI resolver
23848c0 (-3118)OKManual generation works fine.Frederick SteinDisp: Add D3(0) and D3(BJ) parameters for further functionals
bb043b1 (-3119)Ole Schüttgrid: Remove unused GRID_FUNC_ARB
c695f28 (-3120)Ole Schüttgrid: Rename ga_gb_function constants
4e7a03d (-3121)Ole Schüttgrid: Move lgrid out of collocate_pgf_product
4aa15e0 (-3122)Ole Schüttgrid: Rename integrate_pgf_product_rspace to integrate_pgf_product
fa7020f (-3123)Ole Schüttgrid: Move collocate/integrate_pgf_product into grid package
03ecb2c (-3124)Ole Schüttgrid: Rename collocate_pgf_product_rspace to collocate_pgf_product
b5c7b16 (-3125)Ole SchüttMove collocate_pgf_product_gspace into xray_diffraction.F where it's used
826f8f8 (-3126)Ole Schüttgrid: Move dist_ab into task_type
cd7f38e (-3127)Ole Schüttgrid: Store pair as multiple fields in task_type
a3a54d7 (-3128)Ole Schüttgrid: Replace integer array with task_type
af259e7 (-3129)OKManual generation works fine.Matthias KrackPerform explicit copy instead of pointer assignment (work-around for Intel compiler which fixes one of the failing tests)
8c6c3a5 (-3130)Matthias KrackBug fix for ec
cf7cce6 (-3131)Matthias KrackUse only round brackets
40778af (-3132)OKManual generation works fine.Harald Forbertpretty
5ffbcad (-3133)Harald ForbertAdd surface dipole correction [sghosh]
fe4cce7 (-3134)OKManual generation works fine.Matthias KrackAdd avx support if available
349732c (-3135)Matthias KrackDrop -ftree-vectorize flag
3cbb777 (-3136)Matthias KrackUpgrade to the latest OpenMPI release 4.0.2
ac1d0be (-3137)Matthias KrackUpgrade to the latest MPICH release 3.3.2
7c06e98 (-3138)OKManual generation works fine.Matthias KrackAdd -mtune flag also arch files
a86d29d (-3139)Matthias KrackUse latest ScaLAPACK release 2.1.0
75e8e09 (-3140)Matthias KrackAdd -mtune flag
fcafda6 (-3141)Matthias KrackUse latest OpenBLAS release 0.3.7
0d7f2f7 (-3142)Matthias KrackEnable ELPA build with MKL only
ece3891 (-3143)Matthias KrackLink lib to lib64 if needed
6768d22 (-3144)Matthias KrackFix typo
a38f6f0 (-3145)Matthias KrackSuppress inclusion of X libraries
8776d31 (-3146)OKManual generation works fine.Ole Schüttdo_regtest: Fix miscount of unit tests
a42c4d1 (-3147)Ole Schüttdo_regtest: Make reference values mandatory
a746631 (-3148)Ole SchüttAdd reference values to TMC/regtest_ana_post_proc
f5f3144 (-3149)Ole SchüttChange Fist/regtest-5-vib/wat_mode_sel*.inp to test type 0
00acad5 (-3150)Ole SchüttAdd reference value to SE/regtest-3-4/Al2O3.inp
8df80fb (-3151)OKManual generation works fine.Ole SchüttAdjust tolerance of QS/regtest-gpw-1/hf.inp
611f900 (-3152)Ole SchüttSIRIUS: Fix memory leaks
8681da3 (-3153)rzk1Trust-region methods for XALMO optimization (#746)
c1d396c (-3154)OKManual generation works fine.Sergey ChulkovPass individual components of p_env to subroutines instead of p_env itself
97a21a1 (-3155)Sergey ChulkovConvert optional arguments to mandatory ones
5068987 (-3156)Sergey ChulkovUnify initialisation of GAPW densities in both ground-state and time-dependent DFT
77949a1 (-3157)Tiziano Müllerinput: restrict charset for preprocessor variable names
ef30ff0 (-3158)Tiziano Mülleradd cli argument -E to set preprocessor variables
ff33c0d (-3159)Tiziano Müllerpreprocessor: introduce defaults for variables
edd8f97 (-3160)Tiziano Müllerprettify: fix uninentional fprettify skip on Fypp directives
7ea03aa (-3161)Tiziano Müllertoolchain: fix SIRIUS build with SpFFT on distros with lib64 as libdir
bdacbfd (-3162)OKManual generation works fine.fbelleKG contribution to Harris functional forces (#739)
7532d95 (-3163)OKManual generation works fine.Ole SchüttAdjust threshold of QS/regtest-gpw-8/si8_broy_dav_md.inp
d9369cb (-3164)Ole SchüttAdjust threshold of QS/regtest-gapw/OF_gapw_all_lsd_LB.inp
757314a (-3165)Ole SchüttAdjust threshold of SE/regtest/st.inp
bcd58d0 (-3166)Patrick SeewaldCubic scaling RPA/GW/SOS-MP2: remove legacy code
d857d44 (-3167)OKManual generation works fine.Ole SchüttTEST_DIRS: Fix requirements
eb50032 (-3168)Ole SchüttDocker: Abort AiiDA test after 30 minutes
89607a6 (-3169)OKManual generation works fine.Sergey ChulkovRemove the 'method' component of the derived type 'qs_control_type'
7bf9092 (-3170)OKManual generation works fine.Ole SchüttSIRIUS: Add LSAN suppressions
5481b7c (-3171)Ole SchüttSIRIUS: Fix memory leaks in interface
a5311b6 (-3172)Ole SchüttSIRIUS: Fix unintialized value of pot%zion
e2b44dc (-3173)Ole SchüttSIRIUS: Fix string lenght issue with section_name
a7aace4 (-3174)Ole SchüttFix unintialized virial_thread
1dcdc75 (-3175)Ole SchüttToolchain: Enable OpenMP for debug builds
7e45563 (-3176)Mathieu TaillefumierUpdate SIRIUS and spfft to their latest version
2d3efb1 (-3177)mattiatjRTP: Update matrix_ks when needed for apply_delta_pulse_periodic
20168dc (-3178)OKManual generation works fine.abussyEnabled ADMM with GAPW
8a41e87 (-3179)OKManual generation works fine.Matthias KrackClose down pdbg and ssmp regtester
7ffa4e9 (-3180)shoshijakbenchmarks/RPA: fix READMEs
8e9f61f (-3181)shoshijakbenchmarks/RPA: fix benchmark name for 32 H2O
688071a (-3182)Juerg HutterScine interface (#730)
922f2e1 (-3183)Matthias KrackUndo change for realloc-lhs
556f566 (-3184)Matthias KrackUpdate time stamp
11bf88e (-3185)Matthias KrackReport realloc-lhs only as warning
597fd47 (-3186)OKManual generation works fine.Ole SchüttQS: Workarounds to allow for explicitly shaped force_thread array as needed for OMP REDUCTION
fe33886 (-3187)OKManual generation works fine.Ole SchüttDocker: Fix REVISION in coverage report
cb3df64 (-3188)Ole SchüttDocker: Upgrade lcov to make it GCC9 compatible
abc2907 (-3189)OKManual generation works fine.Ole SchüttConventions: Ignore -Wfunction-elimination
e16d7d6 (-3190)Ole SchüttAdjust threshold for regtest-cdft-hirshfeld/HeH-cdft-3.inp
aff32c1 (-3191)Ole SchüttToolchain: Add LSAN suppression for dbcsr_tensor_types
f126dc7 (-3192)Ole SchüttToolchain: Update to GCC 9.2
cf2ac32 (-3193)OKManual generation works fine.Tiziano Müllerprettify: properly define our own logger
98c53f2 (-3194)Matthias KrackUpdate convention suppression list for dumpdcd
621ed3d (-3195)Matthias KrackMove dumpdcd to motion
735a482 (-3196)Matthias KrackMove dumpdcd to motion
b76123b (-3197)Matthias KrackPrettify dumpdcd and drop specific make target
44fb419 (-3198)Matthias KrackUpdate copyright
ce3b7e1 (-3199)Matthias KrackMove dumpdcd to src
cf243b8 (-3200)OKManual generation works fine.Juerg HutterInterface to GRRM17 code (#715)
502ab3a (-3201)Tiziano Müllertests: raise tolerance for SE/regtest-3-2/SiO2
0874cba (-3202)Matthias KrackEnable stress tensor with SCCS
50b3b8a (-3203)Matthias KrackLabel debug output
4f87de9 (-3204)Matthias KrackPrint current PS order
188010d (-3205)Juerg HutterRefactoring of TDDFPT, new sTDA Kernel (#712)
5e58d94 (-3206)Juerg HutterDOS (GPW/GAPW, xTB, Sirius) (#710)
19acd32 (-3207)OKManual generation works fine.Tiziano Müllercommon/para_env: drop otherwise unused cp_para_env_update
b8d84a3 (-3208)Tiziano Mülleradapt to OO-style RNG type and drop unnecessary use of pointers
9579ec3 (-3209)Tiziano Müllercommon/parallel_rng_types: objectification and separate tests
5190897 (-3210)Tiziano Müllerdoxify: fix unnecessary drop of double semicolons
7a9f316 (-3211)OKManual generation works fine.Mathieu TaillefumierUpdated sirius to the latest official version.
8a724e3 (-3212)OKManual generation works fine.Juerg HutterResponse properties and Harris functionals (#706)
63f2e15 (-3213)OKManual generation works fine.Juerg HutterOpenMP Refactoring
99fd567 (-3214)OKManual generation works fine.Ole SchüttDocker: Automatically lookup merge sha in run_test_pr.sh
27260ac (-3215)Ole SchüttBlack format minimax_to_fortran_source.py
7464463 (-3216)Ole Schüttupdate to 2020
5cf83a5 (-3217)OKManual generation works fine.Ole SchüttIncrement CP2K development version number
e635599 (-3218)OKManual generation works fine.Sergey ChulkovFix cp_fm_struct_double. Add missing INTENT statements
2e6b691 (-3219)OKManual generation works fine.Tiziano MüllerMakefile: re-use REVISION to allow override, warn user
6e998e3 (-3220)OKManual generation works fine.Patrick Seewaldfix prettify logging formatter (fixes #692)
789b032 (-3221)OKManual generation works fine.Sergey ChulkovFix GAPW TDDFPT (MattW)
3ed042a (-3222)OKManual generation works fine.Frederick SteinATOM: Fix allocation issue
e13e3ec (-3223)OKManual generation works fine.Frederick SteinATOM: Bugfix semi-analytical exchange potential
d3394a2 (-3224)Frederick SteinATOM: Fix allocation bug
2ade164 (-3225)Frederick SteinATOM: Improve comments and aborts in get_gauss_hermite_weights
95f9544 (-3226)Frederick SteinTests: Accelerate regtests ATOM/regtest-pseudo
5df80d3 (-3227)Frederick SteinXC: Make routine in xc_sr_lda.F PURE
63fac70 (-3228)Frederick SteinTests: Add regtests for semi-analytic integrals and longrange Exchange
ce3c2a2 (-3229)Frederick SteinATOM: Add longrange exchange integrals, Fix Bug for semi-analyti exchange integrals, make routines PURE
ac75381 (-3230)Frederick SteinATOM: Simplify analytic Coulomb/Exchange integrals, Make routines PURE
05316c8 (-3231)Frederick SteinCommon: Use Fortran intrinsic Bessel functions, modernize bessel_lib.F
4cdeb2f (-3232)Sergey ChulkovFix an uninitialised variable
c633e5d (-3233)OKManual generation works fine.Sergey ChulkovFix printing molecular orbitals in MOLDEN format:
8bc402c (-3234)OKManual generation works fine.Ruben StaubEnable odd number of electrons in S-ALMO
1b8b36a (-3235)cschranPINT: Change logger iteration level for correct force_eval output
d15fe60 (-3236)OKManual generation works fine.Ole SchüttDashboard: Reformat according to black
56122b2 (-3237)Ole SchüttDashboard: Remove issues column, it's brittle and unused
9c34737 (-3238)Ole SchüttAdjust tolerance of QS/regtest-hfx/CH-hfx-md-2.inp
300cada (-3239)OKManual generation works fine.Patrick SeewaldFix minimal arch file tester
0f7c598 (-3240)OKManual generation works fine.Matthias KrackUndo arch file cleaning
03e7fcd (-3241)Matthias KrackClean arch files
0e9de5b (-3242)Matthias KrackUpdate arch files
0599695 (-3243)Matthias KrackStrip control codes
62f74d5 (-3244)Ole SchüttDocker: Add python3-dev to formatting
ab677a4 (-3245)Patrick SeewaldRollback to DBCSR 2.0.1
31ce44d (-3246)OKManual generation works fine.Patrick Seewaldlow-scaling RPA/GW: fix for memory leak
d9b2d88 (-3247)OKManual generation works fine.Patrick Seewaldlow-scaling RPA/GW: Various uninitialised variable / memory leak fixes
97d20a2 (-3248)OKManual generation works fine.Harald ForbertHELIUM: speed up and prepare for different pair potentials
7e40921 (-3249)shoshijakbenchmarks: add results on many nodes for DFT-LS and RPA
4a9b0ec (-3250)OKManual generation works fine.Patrick SeewaldCubic scaling RPA/GW: different operators for RI metric
2824b54 (-3251)Patrick SeewaldEnable GW within DBCSR tensor implementation of low-scaling RPA (#651)
abc627f (-3252)abussyXAS_TDP| Removed SYEVR diagonalization option (and all related code)
73cb223 (-3253)abussyXAS_TDP| 1) Switched to libint2 for 2-center RI integrals 2) Implemented RI metric for extra screening of exchange integrals
ac91b78 (-3254)Frederick SteinTests: Add Tests with range-separated Double-Hybrids
44530c8 (-3255)Frederick SteinXC: Add srLDA The code is based on the Code by Paola Gori-Giorgi (https://www.quantummatter.eu/source-codes-2, MULTIDETERMINANT EXCHANGE-CORRELATION LSD FUNCTIONAL AND POTENTIALS (ALL SPIN POLARIZATIONS, ALL DENSITIES)). I ported it to Fortran 2008 and improved its performance.
ea1ef40 (-3256)Frederick SteinXC: Move calc_g and init_pw92 into fypp file This split prepares the addition of srLDA which is based on PW92.
4a6b4eb (-3257)OKManual generation works fine.Tiziano Mülleradd Github Action workflow to create release tarball
e895437 (-3258)OKManual generation works fine.Juerg HutterRefactoring of bibliography output (#667)
7f55130 (-3259)OKManual generation works fine.Tiziano Müllertoolchain: disable automatic build of reflapack
b633a00 (-3260)Patrick Seewaldprettify: report warnings with file name and line number
ea85a95 (-3261)Juerg HutterPP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665)
4594d24 (-3262)OKManual generation works fine.Matthias KrackFix leak
7aeb86b (-3263)Matthias KrackUse only realloc-lhs instead of realloc-lhs-all
751739d (-3264)Matthias KrackRemove obsolete arch file
0d924dd (-3265)Matthias KrackAdd ()
cfe75a9 (-3266)Matthias KrackCheck for getenforce command explicitly
520bbb3 (-3267)Matthias KrackSpecify path to FFTW explicitly
268c0ac (-3268)Matthias KrackIgnore error from patch command with selinux
c4c3010 (-3269)Matthias KrackAdd compiler options for AVX512
b0284a2 (-3270)Tiziano Müllertoolchain: do not error out on all LHS reallocs
44fb5ab (-3271)Tiziano Müllerstart: fix compilation with Intel with compiler_options intrinsic
4bbeda1 (-3272)OKManual generation works fine.Tiziano Müllerregtesting: always set the CP2K_DATA_DIR env variable
bdc3ce7 (-3273)OKManual generation works fine.Tiziano Müllerconventions: disable integer division warning for cp2k.F
173a7df (-3274)Tiziano Müllerprint compiler and compiler options with '-v/--version'
1985206 (-3275)Tiziano Müllercp2k_info: add 2019 in the copyright
d8e499f (-3276)OKManual generation works fine.Tiziano Müllerpre-commit: reduce Python 2 AST compatibility to build_utils
8b6dfd3 (-3277)Tiziano Müllerbenchmarks: add release comparison script
e0a41d8 (-3278)Tiziano Müllerfm: override auto-ncol_block for ELPA redist
5267fe0 (-3279)Tiziano Müllerfm/redist: redist & cleanup ELPA case
bb6386f (-3280)Tiziano Müllerfm/elpa: write info about FM and redist if pre-check fails
8e64f51 (-3281)Tiziano Müllerfm: add write_info routines to get distribution info
cfa49ca (-3282)Tiziano Müllerfm: factor out redist info and print for later retrieval
32e6c13 (-3283)OKManual generation works fine.Matthias KrackMake sure that plumed is installed in lib and not lib64
8ec0f20 (-3284)Matthias KrackMake sure that cmake finds the right compilers
350ef5d (-3285)Frederick SteinLibxc: Update link to list with functionals The old one didn't work anymore.
dd2c195 (-3286)Matthias KrackWrite also checksum file for plumed
cd8a780 (-3287)OKManual generation works fine.rybkinjrinitialize variable
2f48ea3 (-3288)OKManual generation works fine.abussyIntroduced libint_potential_type (to keep separated from hfx_potential_type)
c72dc3f (-3289)abussyAdded HFX regtests for identity potential
57f80a6 (-3290)Patrick SeewaldAdapt tensor infrastructure to libint refactoring
c38db1d (-3291)abussy1) Minor refactoring of libint 2- and 3-centers integrals 2) Fixed 4-center identity potential if HFX
54b179d (-3292)Matthias KrackTry workaround for truncated line (cannot reproduce CI error locally)
e40bddf (-3293)Matthias KrackReduce line length
1a46983 (-3294)Matthias KrackSync input for CUTOFF and MULTIGRID_CUTOFF
21e0c18 (-3295)OKManual generation works fine.Matthias KrackUse libint 2.6.0 for PSI regtester
53d1ec3 (-3296)Matthias KrackPrint reference grid number
40b00f5 (-3297)shoshijakbenchmarks/QS: fix broken link and typos
8241411 (-3298)shoshijakbenchmarks/README: add "how to obtain results"
65f3824 (-3299)shoshijakbenchmarks/QS_DM_LS: add weak scaling results (Piz Daint, CSCS)
64fba99 (-3300)shoshijakbenchmarks/READMEs: revert to ascii characters
7123b0e (-3301)shoshijakbenchmarks/H2O-dft-ls: fix NREP and number of atoms
7f65f3a (-3302)shoshijakbenchmarks: rename H2O-dft-ls.smaller to H2O-dft-ls.NREP2
02b65af (-3303)shoshijakbenchmarks: add Piz Daint results to RPA benchmarks
6f4c060 (-3304)shoshijakbenchmarks: add RPA benchmark with 128 atoms
865a940 (-3305)shoshijakREADME: fix typo
7a85a25 (-3306)shoshijakbenchmarks: curate and document
e8b61ce (-3307)Frederick SteinPW: Bugfix gauss_damp
42f2b12 (-3308)Frederick SteinRPA: Introduce scaling factor
4a2acb8 (-3309)OKManual generation works fine.Tiziano Müllerprettify: make sure we prefer the included fprettify over any other
a698b45 (-3310)OKManual generation works fine.Patrick SeewaldRPA k points: fixes for 3-center integrals
d11f433 (-3311)Patrick SeewaldQS tensors: update in CP2K tensor infrastructure
924dffb (-3312)OKManual generation works fine.Matthias KrackFix mapping bug for equivalent grids
ff4aae0 (-3313)Matthias KrackEnable printout of grid info for non-local vdW grids
1763b8f (-3314)OKManual generation works fine.Tiziano Müller(re-)run updated prettify
4575164 (-3315)Tiziano Müllerpre-commit: exclude tools & submodules from multiple checks
ebd9002 (-3316)Tiziano Müllerprettify: factor out regex compilations
c107dbd (-3317)Tiziano Müllerprettify: run fprettify if file contains Fypp directives
d74bfc0 (-3318)Tiziano Müllerprettify: use StringIO instead TemporaryFile
28c3246 (-3319)Tiziano Müllerprettify: update to fprettify v0.3.5
e1a5952 (-3320)Tiziano Müllerprettify: modernize and simplify the code
e835aa6 (-3321)Eisuke KawashimaUnset executable flag [ci skip]
f2b8ecd (-3322)Tiziano Müllerpre-commit/analyze_src: only check src/, ignore inclusion guards with filelist
836046e (-3323)OKManual generation works fine.Patrick SeewaldLibint interface update
cb46e3b (-3324)Matthias KrackFix unit conversion for non-local vdW cutoff
8164ea4 (-3325)OKManual generation works fine.Juerg HutterBug fix xTB geo_opt with Broyden mixing SCF (#631)
04316ae (-3326)OKManual generation works fine.Ole SchüttToolchain: Add install_requirements.sh
c265c9d (-3327)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v2.0.1
960a970 (-3328)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v2.0.0
f8b8e68 (-3329)Tiziano MüllerINSTALL.md: remove desc for unused __HAS_NO_OMP_3
7b22d05 (-3330)Tiziano Müllerdrop __HAS_NO_MPI_MOD since we do not support F77 anymore
c0d078b (-3331)OKManual generation works fine.Simon Pintarelliremove PYTHON2 flag from SIRIUS cmake
30a4618 (-3332)cschranadjust tolerance
e10b2e7 (-3333)OKManual generation works fine.Matthias KrackUpdate Intel arch files
78cea8e (-3334)cschranHELIUM: Performance improvement for worm algorithm
6888e07 (-3335)OKManual generation works fine.Matthias KrackMake unit specification case insensitive (bug #618)
a3001e5 (-3336)OKManual generation works fine.Tiziano Müllertoolchain/spfft: fix generated LDFLAGS for non-cuda build
c5f1b0e (-3337)Juerg HutterUse consistent LDA correlation functional with vdW-DFT (#613)
027f7c7 (-3338)OKManual generation works fine.Hans PabstModernized array_sort and covered one more special case (#610)
5d08422 (-3339)Hans PabstFixed a number of typos (#609)
022682c (-3340)Juerg HutterLinres code: avoid dropping response density matrix blocks (#612)
9e6d9c0 (-3341)OKManual generation works fine.Tiziano Müllertoolchain/fftw: set PKG_CONFIG_PATH/FFTW_ROOT properly and export them
7766285 (-3342)OKManual generation works fine.Frederick SteinData: Add cc basis sets
06e370e (-3343)Patrick SeewaldDBCSR update
1560e87 (-3344)OKManual generation works fine.abussyXAS_TDP| Fix pbc-shortrange regtest to include proper physics (previously no long-range LDA_X)
64a9971 (-3345)abussyXAS_TDP| 1) Adaptative memory management in the projection of the density (to never run out) 2) Added general rule for the derivative of the Legendre polynomials for high l
689f374 (-3346)abussyXAS_TDP| Added EPS_FILTER parameters for DBCSR matrix multiplications
dbebbfc (-3347)OKManual generation works fine.Ole SchüttDocker: Update AiiDA test to pytest
abbbcaa (-3348)Ole SchüttDocker: Update AiiDA test to Python3
03179a6 (-3349)OKManual generation works fine.Ole SchüttToolchain: Do not clear rpath of SpFFT library
e6becc3 (-3350)Frederick SteinImprovement of KIND input section (#600)
32af40a (-3351)OKManual generation works fine.Taillefumier MathieuSIRIUS: Update to version 6.4.1, add stress tensor, SpFFT, and more tests.
ac3b4f3 (-3352)OKManual generation works fine.Ole SchüttDocker: Fix scaling test
9f36dfa (-3353)Ole SchüttDocker: Add DOCKER env variable, e.g. for 'sudo docker'
ab4c7a9 (-3354)OKManual generation works fine.Ole SchüttAdjust tolerance of SE/regtest-3-3/H2O-4.inp
266be5e (-3355)shoshijakbenchmarks, tests: link to dashboard, performance measurements
34fb58d (-3356)shoshijaktests: Remove redundant and trivial READMEs
5e9b32b (-3357)shoshijakAdd src/README.md with a link to the code structure description
590ef8e (-3358)shoshijaktests: Add and touch up READMEs
9f0cb0d (-3359)shoshijakAdd benchmarks/ folder, move benchmarks from tests/
3015ca0 (-3360)shoshijakbenchmark/H2O-dft-ls: add a 1-node version of the benchmark
42bea7c (-3361)Hans PabstLIBXSMM 1.14 (#595)
a515b01 (-3362)OKManual generation works fine.Ole SchüttDashboard: Remove defunct Swan testers
024f053 (-3363)OKManual generation works fine.Ole SchüttDashboard: Remove opt5 testers
3d1133d (-3364)abussyXAS_TDP| Changed external RI_XAS basis regtest from HF to LDA (such that libint compiled with maxl 4 runs)
34e94c6 (-3365)OKManual generation works fine.Ole SchüttPlumed: Add ISO_C_BINDING interface
c7d4e6c (-3366)Ole SchüttToolchain: Add Plumed2
dd13ebc (-3367)OKManual generation works fine.Juerg HutterFinite difference for Linres Kernels (#591)
cfb5777 (-3368)OKManual generation works fine.rybkinjrbug fix in RPA RSE
47c55e3 (-3369)OKManual generation works fine.abussyXAS_TDP| Performance refactoring of GGA kernel integration
5009f88 (-3370)abussyXAS_TDP| Set regtests to ENERGY RUN_TYPE + made !$OMP CRITICAL named section compatible with intel compilers
a957e65 (-3371)OKManual generation works fine.abussyXAS_TDP| Added EPS_PGF_XAS keyword to define basis function radii independently from ground state calculation.
cf644c8 (-3372)abussyXAS_TDP| Added ENERGY_RANGE keyword in diagonalization to only compute energies in a given window. Added SYEVR warning due to instability.
e01c96e (-3373)abussyXAS_TDP| 1) Refactoring speed of light into common/physcon.F 2) Clean-up
2eb5016 (-3374)abussyXAS_TDP| Updated documentation + regtests + general clean-up
b5f1812 (-3375)abussyXAS_TDP| Enabled printing of PDOS and CUBES for LR-orbitals, also from a restart file
f1cd4a3 (-3376)abussyXAS_TDP| Bug fixes
f224986 (-3377)abussyXAS_TDP| Made ADMM compatible (no XC correction)
9319f59 (-3378)abussyXAS_TDP| Added option of doing stendard DFT (i.e. without kernel)
e2f7194 (-3379)abussyXAS_TDP| Added electronic quadrupole oscillator strengths
d37ed58 (-3380)abussyXAS_TDP| Enabled GGA xc-functional level kernel
d9fc7e3 (-3381)abussyXAS_TDP| Major performance related refacoring
84554dc (-3382)abussyXAS_TDP| Added truncated Coulomb operator for exact exchange
e9fe9b8 (-3383)abussyXAS_TDP| Minor changes in density projection
fda0f31 (-3384)abussyXAS_TDP| Improved load balance in o3c Coulomb integrals
f78f626 (-3385)abussyXAS_TDP| Generalized for open-shell UKS and ROKS
ac40d9b (-3386)abussyXAS_TDP| Full TDDFT refactorization: stop using iterative sqrt and inverse for matrix
af9eff1 (-3387)abussyXAS_TDP| Reorganized input keywords for clarity + enable all LDA LIBXC functionals
e1f9221 (-3388)abussyXAS_TDP| SOC performance refactoring + SOC oscillator strengths
f538d00 (-3389)abussyXAS_TDP| New N_EXCITED keyword to define how many excitation energies to compute/keep + some refactorization
4cee207 (-3390)abussyXAS_TDP| Added SOC based on quasi-degenerate-perturbation-theory (QDPT)
e6dc58b (-3391)abussyXAS_TDP| Full TDDFT reformulated as an Hermitian eigenvalue problem
4a0be9a (-3392)abussyXAS_TDP| 1) Print spectral information in external file 2) Made all XAS_TDP eigenvalue problem matrices symmetric by using the Q projector
55b1c80 (-3393)abussyXAS_TDP| Exchange and Coulomb kernels + singlet/triplet excitations
f06e697 (-3394)abussyXAS_TDP|Added RI Coulomb kernel matrix + some refactorization
fe95577 (-3395)abussyXAS_TDP|Added routines to solve the non-hermitian problem by full diagonalization + first step towards RI treatment of Coulomb and exchagne kernel
e412bb3 (-3396)abussyXAS_TDP|Restricted to Tamm Dancoff with full diagonalization and dipole oscillator strength
4b9df4b (-3397)abussyXAS_TDP| 1) Creation of XAS_TDP input section and related keywords 2) Donor state identification among (potentially localized) core MOs
c67de69 (-3398)OKManual generation works fine.Matthias KrackMove to Intel compiler version 19.0.4.243
b7e6611 (-3399)OKManual generation works fine.Tiziano Müllerdocker: leverage Git to run formatting checks only on changed files
7c29629 (-3400)Tiziano Müllerpre-commit-config: add doxify config
00994b2 (-3401)Tiziano Müllerdoxify: cleanup scripts
4c5ad5b (-3402)Tiziano Mülleradd make target and pre-commit hook to regenerate data files
25c99fb (-3403)Tiziano Müllerconventions&pre-commit: implement and use suppressions for analyze_src
f43ba16 (-3404)Tiziano Müllertools/conventions: exclude git submodules in analyze_src
0c20774 (-3405)OKManual generation works fine.Tiziano Müllerinput: fix off-by-one mistake
5eeec4c (-3406)Tiziano Müllerinput_parsing: generate meaningful error message when parsing reals
68cf35c (-3407)Juerg HutterCalculate molecular electric moments (#569)
2ce936a (-3408)OKManual generation works fine.Ole SchüttRefactor array_sort.fypp
a55d878 (-3409)OKManual generation works fine.Frederick SteinTests: Fix threshold QS/regtest-mp2-stress/H2O-stress_an.inp
54f07ad (-3410)Frederick SteinTests: Fix thresholds MP2/RPA
dcce26e (-3411)OKManual generation works fine.Frederick SteinTests: Fix threshold, Accelerate double hybrids
b5dc086 (-3412)Frederick SteinTests: Reduce execution time of MP2/RPA/GW regtests further
0834267 (-3413)Frederick Steintests: Reduce runtime QS/regtest-mp2-grad/O2_dyn_mme.inp
79ad582 (-3414)Frederick SteinTests: Increases tolerances of some regtests
1cc631c (-3415)Frederick SteinTests: Accelerate regtests MP2/RPA/GW
8deed12 (-3416)Frederick SteinFix typo
8eb0e18 (-3417)Frederick SteinMake pretty
455467d (-3418)Frederick SteinWFC: Fix false col_global sum bug for SVD After calculating the 2c integrals, we perform an eigenvalue decomposition in parallel in groups. Due to numerical issues, there will be a different number between the different subgroups of positive eigenvalues leading to bugs in the MP2 and RPA code.
929405a (-3419)Frederick SteinWFC: Simplify and refactor mp2_ri_2c
0402808 (-3420)Frederick SteinWFC: Split mp2_integrals.F
f66fdbb (-3421)Frederick SteinMP2: Split and Refactor mp2_gpw.F, add lr potential
6bbc344 (-3422)Frederick SteinWFC: Move preparation for GPW to integration routines and reorder routines.
293be8a (-3423)Frederick SteinRPA: Move regtests for kpoints to cubic scaling (like with GW)
1814088 (-3424)Frederick SteinWFC: Coulomb metric as default for RI_METRIC without IM_TIME, Cleanup
229a9cc (-3425)Frederick SteinWFC: Bugfix MME
106ce9c (-3426)Frederick SteinWFC: Split Test directory regtest-wfc-lr
804d45a (-3427)Frederick SteinWFC: Change interface in mp2_eri.F
7290c43 (-3428)Frederick SteinWFC: Add MME integrals for longrange
c36efa6 (-3429)Frederick SteinMP2/RPA: Add longrange potential
1b19bdf (-3430)Frederick SteinTests: Remove regtest-ri-rpa/RI_RPA_H2O_im_time_minimax
0a87912 (-3431)Frederick SteinMP2/RPA: Added SVD as alternative for Cholesky
5566d17 (-3432)OKManual generation works fine.Ole SchüttCreate package pw_env
cf24814 (-3433)OKManual generation works fine.Ronald CohenUpdate input_cp2k_dft.F
74ef05b (-3434)OKManual generation works fine.Juerg HuttervdW-DF functionals data files (#559)
70544ca (-3435)Juerg HutterRefactoring of molecular states, spin polarization for molecular dipoles (#558)
2cd413e (-3436)Patrick SeewaldCubic scaling RPA: group sizes no longer needed in input (#553)
6d0e192 (-3437)OKManual generation works fine.Matthias KrackUpdate reference value
509d6eb (-3438)Matthias KrackStabilize SE h2o_vib test numerically
43f50e2 (-3439)OKManual generation works fine.cschranHELIUM: Fix copyright banner
e0f35b5 (-3440)cschranHELIUM: Fix unused dummy arguments
f88c4c6 (-3441)cschranHELIUM: Fix conversion error
67dafef (-3442)cschranHELIUM: Correct worm regtests
37f251d (-3443)cschranHELIUM: Restore old init to conserve Ceperly regtests
3ffad99 (-3444)cschranHELIUM: Correct energy/force and plength average
a7b22e4 (-3445)cschranHELIUM: Correct acceptance ratio
675757b (-3446)cschranHELIUM: Print correct MC statistics
b5dbac1 (-3447)cschranHELIUM: Remove total action routines from testing
1b6d4c9 (-3448)cschranHELIUM: Clean up included old parts of code
01ee180 (-3449)cschranHELIUM: Clean up included old parts of code
84e78a3 (-3450)cschranHELIUM: Add Felix Uhl [fuhl] credit
1cbdb02 (-3451)cschranHELIUM: Add keywords for worm move control
e7023df (-3452)cschranHELIUM: Forward in memory path construct
4dc9290 (-3453)cschranHELIUM: pretty
d22b847 (-3454)cschranHELIUM: helium_update_coord_system public
0c9187e (-3455)cschranHELIUM: Fix droplet radius for solute-He
f9e06c9 (-3456)cschranHELIUM: Canonical worm [fuhl] and cleanup+improv [cschran]
beaa17b (-3457)Ole SchüttPrettify
b97225a (-3458)Ole SchüttDocker: Use git reset instead of checkout
c27c7b5 (-3459)Ole SchüttAdjust tolerance of CH-hfx-md.inp
e35496b (-3460)OKManual generation works fine.Juerg HutterAdd more regtests for polarizability debug (#552)
f34d7e4 (-3461)Juerg HutterVib analysis non-distributed
834f4c2 (-3462)Juerg HuttervdW-DF type functionals: renaming, update of LDA functionals, some new regtests (suggestion by Per Hyldgaard)
7863fcd (-3463)OKManual generation works fine.Juerg HutterDebug using finite field differences for dipole and polarizability. … (#549)
c5227fa (-3464)OKManual generation works fine.Juerg HutterLocal energy/stress fields (partial implementation) (#548)
92a3810 (-3465)OKManual generation works fine.Ole SchüttDocker: Fix AiiDA test
6900201 (-3466)OKManual generation works fine.Juerg HutterLocal energy code, local stress not yet working (#543)
9891594 (-3467)OKManual generation works fine.Tiziano Müllerprettify: do not reformat stmts used as procedures
033e76a (-3468)Tiziano Müllerprettify: cleanup the regex to make them maintainable
063b12d (-3469)Tiziano Müllerpre-commit: use the Black formatter for Python code
e6a703c (-3470)OKManual generation works fine.Tiziano Müllerpre-commit: call analyze_src on relevant files
3a19a99 (-3471)Tiziano Müllertools/conventions: simplify args for analyze_src
d48d7ed (-3472)Tiziano Müllertools/conventions: remove leftover suppressions from cp2k_shell refactoring
0998941 (-3473)Tiziano Müllertest_conventions: set useful bash safety options and be verbose about it
ec9fa5d (-3474)Tiziano Müllertools/conventions: make all scripts py3 compatible
834273b (-3475)OKManual generation works fine.cschranPINT: regtest cleanup
6967d0f (-3476)cschranPINT: Add striding regtest
77d3599 (-3477)cschranPINT: Improve description of coupling
0b72603 (-3478)cschranPINT: Added direct coupling of solvent to fewer solute beads
d83ef15 (-3479)cschranPINT: Pretty imag. time striding + comments
2e6ac99 (-3480)cschranPINT: Multiple-time striding in imaginary time to couple PIMD solute to fewer PIMC solvent beads
ae9949d (-3481)OKManual generation works fine.Tiziano MüllerMakefile: write git-ref file to track git revision
86c1134 (-3482)Tiziano Müllertools: make get_revision_number parse git revision standalone
4c7b1a4 (-3483)OKManual generation works fine.cschranPretty
4b0fe39 (-3484)cschranPrevent calculation of HeHe for only one helium
98a0cf8 (-3485)cschranPINT: corrected helium RDFs
87d91fc (-3486)OKManual generation works fine.Ole SchüttRemove support for compilers without preprocessor
6c36c51 (-3487)Ole SchüttRemove stale arch files
32f68ef (-3488)OKManual generation works fine.Joost VandeVondeleBenchmark: STMV for xTB using LS (#534)
9f58d81 (-3489)OKManual generation works fine.rybkinjrtypo and OMP bug
a4791e5 (-3490)OKManual generation works fine.Tiziano Müllerpreprocessor: remove superfluous CPASSERT shadowing informative messages
bf104a6 (-3491)OKManual generation works fine.Juerg HutterReplace d3_cnumber_bcast by optimised dcnum_distribution (#530)
4bb88ab (-3492)Ole SchüttDashboard: Fix issue fetching and empty recent list
0fe67d9 (-3493)Ole SchüttRefactor dict.F into hash_map.fypp
ffcdaa6 (-3494)OKManual generation works fine.Tiziano Müllermanual: document how to specify units and how they behave
3d37343 (-3495)Tiziano Müllermanual/cp2k_input.xsl: replace deprecated <big> tags
657966d (-3496)Tiziano Müllertools/manual: make SAXON path overrideable
2fba3c9 (-3497)Tiziano Müllerdrop --html-manual option
426263c (-3498)OKManual generation works fine.Alfio LazzaroString declaration before public definition to make CCE happy
f82b7a7 (-3499)OKManual generation works fine.rybkinjrcopyright banner has been risen high
1794785 (-3500)rybkinjromp conventions
da748e8 (-3501)rybkinjrdebug OMP
f36d5f4 (-3502)rybkinjradded the actual file
1e6dd03 (-3503)rybkinjrsingles correction (RSE) to RPA
afd7d03 (-3504)OKManual generation works fine.Juerg HutterInterface to GRRM14 code (#522)
1168b53 (-3505)Alfio LazzaroRemove variables used before they are deefined (CCE diagnostic)
7153351 (-3506)cschranPint: Fixed position init for centroid constraints + adjusted regtest values
5ffd82a (-3507)OKManual generation works fine.Ole SchüttDocker: Make scaling test less noisy and reduce threshold to 15%
ff7806a (-3508)Ole SchüttRemove JSON-Fortran
5955911 (-3509)Ole SchüttRemove unused atom_read_upf_json
3d57b3a (-3510)Ole SchüttPrettify sirius_interface.F
619b22f (-3511)cschranPint: conserve nose regtests
bbc5c09 (-3512)cschranPint: pretty
b70f537 (-3513)cschranPint: Fix memory leak for centroid constraints
7f3c9bc (-3514)cschranPint: Fix run without constraints
c83fa4e (-3515)cschranAdded centroid constraints for PINT runs
ac91bc3 (-3516)OKManual generation works fine.Ole SchüttDocker: Make test_ase.sh, test_i-pi.sh, and test_aiida.sh less noisy
c1518d5 (-3517)Ole SchüttShell: Fix crash on exit
287683d (-3518)Ole SchüttDocker: Check for unraisable exception in test_ase.sh
fcf555a (-3519)OKManual generation works fine.Ole SchüttShell: Fix conventions
8228f8c (-3520)Ole SchüttShell: Add RUN command
929ccb9 (-3521)Ole SchüttShell: Complete refactoring
1408a2b (-3522)Ole SchüttMachine: Remove m_getarg and m_iargc
663bb56 (-3523)Ole SchüttShell: Merge cp2k_shell into cp2k binary
03ed4d2 (-3524)Ole SchüttWorkaround for false gfortran warning
2825855 (-3525)OKManual generation works fine.Patrick Seewaldupdate DBCSR to v2.0.0-rc3
bd7f48b (-3526)Patrick SeewaldCubic RPA: more timing info
b1b7780 (-3527)Patrick SeewaldCubic RPA: simplify implementation of memory cut
2810e19 (-3528)OKManual generation works fine.Ole SchüttAdjust tolerance of H2O_tddfpt-t-1.inp and NO_tddfpt-t-1.inp
19753a0 (-3529)OKManual generation works fine.Patrick Seewaldtoolchain: updating libint to v2.6.0 (#502)
60fec48 (-3530)OKManual generation works fine.Tiziano Müllertoolchain: ensure pkg name consistency in blas & libint
f4b239e (-3531)OKManual generation works fine.Juerg HutterAtom PP code: NLCC options added (#507)
95014e7 (-3532)OKManual generation works fine.Ole SchüttManual: Removing null chars from XML before running saxon
1ffd615 (-3533)Ole SchüttDocker: Returning to rsync --checksum
e4cf6be (-3534)FAILEDSomething is wrong.Ole SchüttDashboard: Add spam protection
a20a5e0 (-3535)Ole SchüttDashboard: Add protection against huge reports
4d81104 (-3536)FAILEDSomething is wrong.Matthias KrackMove to libint 2.5.0
dbc49d1 (-3537)Matthias KrackMove to ELPA 2019.05.001
918ccc2 (-3538)Matthias KrackMove to ELPA 2019.05.001
45296f5 (-3539)Matthias KrackMove to ELPA 2019.05.001
8331962 (-3540)Matthias KrackMove to ELPA 2019.05.001
94ab488 (-3541)Tiziano Müllertoolchain: bump ELPA to 2019.05.001
a2026b7 (-3542)Tiziano Müllerfm: switch to new ELPA API
b31d93d (-3543)Tiziano Müllertoolchain: bump SIRIUS to 6.3.0
5108e99 (-3544)Tiziano Müllertests/SIRIUS: NGRIDK was renamed AGAIN, now to K_GRID
2f24ee6 (-3545)Tiziano Müllertests/SIRIUS: forces are not supported together with SO coupling
589af2b (-3546)Tiziano Müllersirius_interface: prettify the rest of the file
c82ac82 (-3547)Tiziano Müllersirius_interface: respect whether force calculation is requested
d8041bb (-3548)Tiziano Müllerforce_env_calc_energy_force: fix typo in documentation
31606e2 (-3549)Tiziano Müllertoolchain: bump CMake to 3.15.1
235a516 (-3550)Tiziano Müllertoolchain: bump OpenBLAS to 0.3.6, disable AVX512
cfeaaad (-3551)OKManual generation works fine.Hans PabstSet xflag for Python/Shell scripts w/ shebang, removed trailing wspace/tabs and 'tools/mic' (#499)
004f0d6 (-3552)OKManual generation works fine.Rustam Z. KhaliullinAdjust tolerance in QS/regtest-rel/h2o-1.inp
38a7112 (-3553)OKManual generation works fine.Rustam Z. KhaliullinFix the problem of interdependent optional arguments in construct_domain_preconditioner
8a9ee68 (-3554)OKManual generation works fine.Matthias KrackUse PLUMED 2.5.2 for regtests
7f64bd0 (-3555)Matthias KrackUse PLUMED 2.5.2 for regtests
c8d8aeb (-3556)OKManual generation works fine.Ole SchüttAdjust tolerance of CH3-BP-NO_CORR_GAPW.inp and OF_gapw_all_lsd_LB.inp
0e3390d (-3557)OKManual generation works fine.Ole SchüttAdjust tolerance of CH3-BP-NO_CORR_GAPW.inp
6fc0225 (-3558)abussyAdded regtests for ADMM without DFT correction
ecb3bba (-3559)abussyEnabled GAPW together with ADMM withouht DFT exchange correction
93c0d98 (-3560)OKManual generation works fine.Patrick Seewalderi_mme: forgot to register new tests in TEST_FILES (#492)
94bf1de (-3561)Ole SchüttDashboard: Ignore redundant plot points
44e896e (-3562)OKManual generation works fine.Robert Schadedashboard: added entry for fft-fpga emulation on Noctua of PC2.
ff541f3 (-3563)OKManual generation works fine.Patrick Seewaldqs_3c_tensors: avoid qs_env dependency for distribution routines (#489)
8139c36 (-3564)OKManual generation works fine.Patrick Seewaldhfx: some refactoring of integrate_four_center (#488)
4adbcf0 (-3565)OKManual generation works fine.Ole SchüttDocker: Fix install_aiida.sh
5571166 (-3566)Ole SchüttDocker: Switch to default rsync algorithm
652aa37 (-3567)Ole SchüttDocker: Slim down install_basics.sh
7345477 (-3568)OKManual generation works fine.Patrick Seewaldqs_3c_tensors: moving types to a separate module (#485)
4f740b7 (-3569)OKManual generation works fine.Ole SchüttNEGF: Touch up docu
2536313 (-3570)Sergey ChulkovFix minimal arch-file regression tests
c94a8d0 (-3571)Patrick Seewaldqs_3c_tensors: refactoring in terms of 2-center procedures. (#483)
b9f3b17 (-3572)Tiziano Müllerconvert clear io-related IFs from "mepos == 0" to "ionode"
8b7ed92 (-3573)Tiziano Müllerreplace "mepos == source" by already present "ionode"
4ed4baa (-3574)OKManual generation works fine.Ole SchüttNEGF: Fix false alert in GCC<=6
c638a72 (-3575)ArjunFpga interface for pw fft computations (#410)
6ca418c (-3576)OKManual generation works fine.Patrick Seewaldmore accurate default SUM_PRECISION for eri_mme method (#479)
7cf7f3f (-3577)Patrick Seewaldqs_3c_tensors: fix hardcoded basis sets (#478)
dba3465 (-3578)OKManual generation works fine.Matthias KrackMove to libxsmm 1.13
380f6e0 (-3579)Hans PabstLIBXSMM 1.13 (#475)
7e3d480 (-3580)OKManual generation works fine.Juerg HutterRemove CPASSERT (#474)
d1f014f (-3581)OKManual generation works fine.Sergey ChulkovSet up a NEGF calculation using a single force environment
9bfbf9c (-3582)Matthias KrackMove Intel regtester to libint 2.5.0
a55c4e4 (-3583)OKManual generation works fine.Ole SchüttDashboard: Skip plot if no visible curve exists
91d2391 (-3584)OKManual generation works fine.Matthias KrackUpdate GNU arch files (libint 2.5.0)
f0ceb76 (-3585)Matthias KrackPrint CPUID if available
1325aee (-3586)Hans PabstComplement PR #425 and fix to CPUID-select ELPA-kernel
74c8e9e (-3587)Patrick Seewaldqs_3c_tensors module (#463)
5c2ec8b (-3588)Ole SchüttToolchain: Download all non-Github dependency from cp2k.org
3e58b4d (-3589)OKManual generation works fine.shoshijaktoolchain: add option to compile DBCSR for NVIDIA's V100
31b514a (-3590)shoshijakINSTALL.md: Fix typos
420493e (-3591)Alfio LazzaroUpdate DBCSR to v2.0.0.rc2
2bb12e7 (-3592)Alfio LazzaroBump DBCSR to v2.0.0-rc1
ecc24e6 (-3593)Alfio LazzaroRemove CXXOMPFLAGS from toolchain
e968d0d (-3594)Alfio LazzaroRemove CXXOMPFLAGS from arch files
82bf4f3 (-3595)Alfio LazzaroUpdate DBCSR
88b0a72 (-3596)Alfio LazzaroUpdate DBCSR
63d15d1 (-3597)Alfio LazzaroUpdate DBCSR
b8ecf7c (-3598)Alfio LazzaroRestore cluster distribution sizes
b34fab7 (-3599)Alfio LazzaroFix dbcsr acc calls
a2ccf2d (-3600)Alfio Lazzaropretty
41bc6f9 (-3601)Alfio LazzaroUpdate DBCSR
f160f63 (-3602)Alfio LazzaroAdd timers
5076444 (-3603)Ilia Sivkovfinished changin cp2k for dbcsr 2.0
d368b92 (-3604)Ilia Sivkovporting dbcsr to cp2k
bc5e252 (-3605)OKManual generation works fine.Ole SchüttDashboard: Add cuda-pascal test
0c96e86 (-3606)Ole SchüttDocker: Add cuda+mkl test
6910729 (-3607)Ole SchüttAdjust tolerance of water-in-helium-lastforce.inp
1fa8a76 (-3608)Ole Schütttoolchain: Start adding cuda to install_elpa.sh - does not work yet
2f067d5 (-3609)Ole Schütttoolchain: Fix install_sirius.sh for cuda
10b2bb3 (-3610)Ole SchüttTEST_DIR: Make SIRIUS/regtest-1 depend only on sirius flag
2de6099 (-3611)OKManual generation works fine.Hans PabstMark unused variable (print_warn). Fixed a few typos. (#460)
c4db956 (-3612)OKManual generation works fine.Ole SchüttAdjust tolerance of CH-hfx-md-2.inp
311a1e6 (-3613)Ole Schüttdo_regtest: Increase default job_max_time to 400 seconds
ea35456 (-3614)OKManual generation works fine.Frederick SteinRPA: Split rpa_im_time.F
67af1f7 (-3615)Frederick SteinRPA/GW: Push variables of GW to GW
b51afb5 (-3616)Frederick SteinRPA: Remove ALLOCATABLE where not explicitly necessary
3b2908d (-3617)Frederick SteinRemove keyword IM_TIME%GW
63907af (-3618)Frederick SteinRPA: Refactor contraction with metric
cf54a08 (-3619)Frederick SteinMP2: Remove mp2_method_laplace
ba69ebb (-3620)Frederick SteinMake pretty
bf35407 (-3621)Frederick SteinMP2: Rename modules
7bf94bb (-3622)Frederick SteinGW: Refactor rpa_gw.F
e7e9d64 (-3623)Frederick SteinRPA: Refactor and split rpa_ri_gpw
70af1d9 (-3624)Frederick SteinRPA: Simplify create_integ_mat
8861500 (-3625)Frederick SteinMP2: Add intents in mp2_laplace
3c88194 (-3626)Frederick SteinAdd further restrictions on SOS-MP2
f8e055b (-3627)Frederick SteinMP2: Use same input constants for RI metric like for potentials
554b7db (-3628)Frederick SteinMP2: Refactor potential calculation GPW
3659329 (-3629)Frederick SteinMP2: Split mp2_ri_gpw
914cbfd (-3630)Frederick SteinMP2: Refactor mp2_direct_method and mp2_ri_libint
a969a9f (-3631)Frederick SteinMP2: Remove Debug code in mp2_direct_method.F and mp2_ri_libint.F
e2f8944 (-3632)Frederick SteinMP2: Simplify mp2_direct_method.F
4ebedc8 (-3633)Frederick Steinconventions: Remove convention suppression almo_scf_optimizer.F
d9bda6f (-3634)Ole SchüttDocker: Remove install_ubuntu_toolchain.sh
7096dbb (-3635)Ole SchüttToolchain: Add Dockerfile.ubuntu_nompi
5fb01bd (-3636)OKManual generation works fine.abussyIncrease length of 'reference' array in xc_write (#451)
d30ada6 (-3637)OKManual generation works fine.Ole SchüttDocker: Fix AiiDA test
cc9b192 (-3638)OKManual generation works fine.Xin WuxTB: Change maximum charge limits of C and Si to the highest oxidation states (#453)
6251433 (-3639)Ondrej MarsalekMove toolchain to OpenMPI 4.0.1
2136db7 (-3640)Ole SchüttDashboard: Add openmpi-psmp tester
e6d5d80 (-3641)Ole Schüttdo_regtest: Reduce default job_max_time to 5 minutes
25db5e7 (-3642)Ole SchüttDocker: Make OpenMPI happy
069824f (-3643)OKManual generation works fine.Juerg HutterAdd LRI to linres kernel (#452)
46974f6 (-3644)OKManual generation works fine.Ole SchüttDashboard: Fix send_notification
984dcfd (-3645)OKManual generation works fine.marcellaET coupling projection scheme: modified output (#449)
fe1e80c (-3646)OKManual generation works fine.Ole SchüttToolchain: Add MPI_MODE build-arg to Dockerfile
52fb283 (-3647)OKManual generation works fine.Hans PabstFixed README for auto-tuned libgrid (__HAVE_LIBGRID -> __HAS_LIBGRID). Fixed some typos.
2c11076 (-3648)Ondrej MarsalekFix ScaLAPACK settings for MPICH & MKL (#428)
30e4d8f (-3649)OKManual generation works fine.Juerg HutterLinres: refactoring, xTB kernel, local dipole, regtests (#440)
1db5302 (-3650)Hans PabstThe diag routine is apparently called for 1x1 matrices.
92e01a7 (-3651)Hans PabstFixed a_max expression (diag routine). Alternative formulation of jrotate (conceptionally without local copy of one of the input vectors).
5a5c2c7 (-3652)Hans PabstFixed and further refined diag routine and slightly reformulated jrotate routine.
e3a91ad (-3653)Hans PabstOptimized mathlib/diag routine by factoring out redundant memory ops. Reordered conditions by probability of branch. Avoided temporary arrays (warnings).
b2e8945 (-3654)Frederick SteinLibxc: Print warning only once
a13f0ff (-3655)Frederick SteinLibxc: Fix warning _under_development_, remove measuring time
0301b46 (-3656)Frederick SteinLibxc: Use XC_FLAGS_DEVELOPMENT instead of XC_FLAGS_STABLE
6a13577 (-3657)OKManual generation works fine.Alfio LazzaroFix tol for CCE test, Fist tests
643732a (-3658)Ole SchüttDashboard: Drop GCC 4.8
6e7ae1b (-3659)OKManual generation works fine.Ole SchüttAdjust tolerance of OF_gapw_all_lsd_LB.inp
c6d1694 (-3660)OKManual generation works fine.Hans PabstAvoid temporary array (#434)
ffc396b (-3661)OKManual generation works fine.Ole SchüttDocker: Switch Ubuntu toolchain to libint2
d9628aa (-3662)Ole SchüttToolchain: Add --libint-lmax option
e2470cd (-3663)OKManual generation works fine.Hans PabstRenamed plan.md to README.md (#431)
003f090 (-3664)OKManual generation works fine.Hans PabstImprove CPUID hint for cases where CFLAGS are not in sync with FCFLAGS (#425)
2179228 (-3665)OKManual generation works fine.Hans PabstScript for planning MPI/OMP-hybrid execution
477c818 (-3666)Ole SchüttInput description change (Jinggang Lan)
2538089 (-3667)Ole SchüttInput description change (Leopold Talirz)
3cdef0c (-3668)Ole SchüttSIRIUS: Input description change (Mathieu Taillefumier)
dc72db3 (-3669)Ole SchüttInput description change
c023948 (-3670)OKManual generation works fine.Juerg HutterxTB print Hartree potential and Efield (#426)
8865f63 (-3671)Hans PabstEnable ELPA by default if compiled into CP2K (#322)
12e3e03 (-3672)Juerg HutterAtom Label (#424)
c806b4b (-3673)OKManual generation works fine.Dr. Mathieu TaillefumierInitial version of the autotools arch generation
20ad1a1 (-3674)OKManual generation works fine.Patrick Seewaldupdate libint -> libint2 (#300)
ec01bc2 (-3675)Juerg HuttergCP potentials and Short range bond correction for vdW D3 method (general formula) (#417)
d22e34f (-3676)rybkinjrdebug embed
61ac7f4 (-3677)rybkinjrdebug
d68c46e (-3678)rybkinjrdebug embedding
f9d252f (-3679)Marcella Iannuzzicall cp_gemm instead of cp_fm_gemm
c8ce3d0 (-3680)Marcella Iannuzzimake pretty
18b7828 (-3681)Marcella Iannuzzi unused variables in serial version
29d30b5 (-3682)Marcella Iannuzzitypo
35c3352 (-3683)Marcella Iannuzziscalapack interface for qr factorisation
b13bbbb (-3684)Marcella Iannuzzi unused variables
d219012 (-3685)Marcella Iannuzzi unused variables if serial
a7e4ec8 (-3686)Marcella Iannuzzi make pretty
3989f82 (-3687)Marcella Iannuzzi scdm localisation
e9e5f7d (-3688)Marcella Iannuzzi fix problem with ELF print key
2bb65b2 (-3689)OKManual generation works fine.Juerg Hutter Adjust tolerance (#415)
d0d6bfb (-3690)OKManual generation works fine.Juerg HutterCORE guess for OT, xTB charge tests, xTB default guess = CORE (#414)
5e37bfe (-3691)OKManual generation works fine.rybkinjrdebug embedding with resp
4519a8a (-3692)OKManual generation works fine.rybkinjrdebug
c8cd407 (-3693)rybkinjrconventions
ebb76c6 (-3694)rybkinjrconventions
bad88e0 (-3695)rybkinjrdebug pull request
0518633 (-3696)rybkinjrpotential guesses in embedding
e7ec290 (-3697)OKManual generation works fine.Juerg HutterFM library: bug in leading dimension (#408)
56a682c (-3698)OKManual generation works fine.Tiziano MüllerMakefile: fix archive ext again
b3d3c6e (-3699)Tiziano Müllerstart/python: initial commit of Python-bindings
c6f2841 (-3700)Tiziano Müllerlibcp2k: use BLOCK stmts instead of GOTO
ae870c9 (-3701)OKManual generation works fine.Juerg HutterxTB regtests refactored (#406)
b85e39d (-3702)OKManual generation works fine.Ole SchüttFix deallocate_lebedev_grids
1aa8dc6 (-3703)Matthias KrackUpdate PSI regression tester
d0064d5 (-3704)Matthias KrackUpdate intel arch files
115cc52 (-3705)Matthias KrackUpdate minimal intel arch files
ca8f540 (-3706)OKManual generation works fine.Matthias KrackResolve orphaned feature
8988f26 (-3707)Matthias KrackUpdate for new Merlin cluster
c80160e (-3708)OKManual generation works fine.Juerg HutterxTB CN forces refactoring
b80730d (-3709)Juerg HutterBug fix for coordination number dependent forces
7b80326 (-3710)Juerg HutterUpdate print logic
dc50950 (-3711)Juerg HutterMake xTB input more flexible with atom symbol, refactoring
2214abe (-3712)OKManual generation works fine.Ole SchüttDashboard: Fix label matching of github issues
99abfcb (-3713)OKManual generation works fine.Ole SchüttManual: Point edit links at GitHub
a8f997f (-3714)Ole SchüttAdd location to printkeys
b45aa91 (-3715)Ole SchüttAdd location to sections
3a7fc68 (-3716)Ole SchüttAdd location to keywords
4e555d4 (-3717)OKManual generation works fine.Tiziano Müllerarch: remove broken/outdated CUDA arch files
40539ac (-3718)OKManual generation works fine.Matthias KrackSwitch to Intel 19.0.3
51412ad (-3719)Matthias KrackAdd empty file
1a5d4d8 (-3720)Matthias KrackUpdate dashboard
2678548 (-3721)Matthias KrackAllow for ELPA 201811
9a7de15 (-3722)Ole SchüttDashboard: Add issues column
4d681e9 (-3723)OKManual generation works fine.Juerg HutterxTB input: allow for small/capital element symbols (#394)
89a19ea (-3724)OKManual generation works fine.Juerg HutterBug fixes for TB Stress Tensor (DFTB and xTB), two new regtests, (#392)
56af05a (-3725)OKManual generation works fine.Patrick SeewaldMME integrals: fix use of uninitialised variable
1119fc9 (-3726)alazzaroAdjust tol for CCE
cfd690e (-3727)Matthias KrackAdjust tolerance
127a3c3 (-3728)OKManual generation works fine.Ole SchüttDashboard: Enable notifications for everything
7cd08c2 (-3729)OKManual generation works fine.Frederick SteinAXK: Fix segfault
c35a000 (-3730)OKManual generation works fine.Ole SchüttDocker: Fix ASE test
0804e6e (-3731)Ole SchüttDashboard: Do not send email notifications to no-reply addresses
7e526ff (-3732)OKManual generation works fine.Juerg HutterBug fix for LSD kernel, LDA Triplets, update of 6 regtests (#382)
02fbfd0 (-3733)alazzaroFix tol for CCE
3ed1f68 (-3734)alazzaroFix tol for Intel19
1e79851 (-3735)Frederick SteinDebug performance tests
942b5d3 (-3736)Frederick SteinFix Cray Compiler warnings
2532f9e (-3737)OKManual generation works fine.Frederick SteinMP2: Fix para_env_exchange
12a2245 (-3738)Patrick Seewaldfix copyright banner
469a92f (-3739)Patrick SeewaldMME integrals: implement new potentials
da5dcd4 (-3740)Patrick SeewaldMME integrals: bug fix for error estimate
dc61719 (-3741)Patrick SeewaldChange in test result due to 4bfcb4eaba4df8e1754fcdceda4c606ffa1cf6ea
c767fd9 (-3742)Patrick SeewaldMME integrals: optimizations (loop unrolling)
36a4d9f (-3743)Patrick SeewaldMME integrals: simpler approach to error estimate
1409d5d (-3744)Patrick SeewaldMME integrals: bug fix for error estimate
4c958eb (-3745)Ole SchüttDocker: Initialize pre-commit environments earlier
d7cf14f (-3746)Ole SchüttRemove pyratemp and rely on PyPI instead
a0eab37 (-3747)OKManual generation works fine.Hans PabstRely on CONTIGUOUS keyword in MPI wrapper (#375)
2525487 (-3748)OKManual generation works fine.Ole SchüttDashboard: Check for Plots without PlotPoints
ce03ffc (-3749)Ole SchüttDashboard: Retire report_type
1e08fbf (-3750)OKManual generation works fine.Hans PabstPR #374: rely on `mpi_comm_set_errhandler` instead of `mpi_errhandler_set`. The conditional compilation checks for MPIv3 (`__MPI_VERSION`) which is reasonable but may be not exactly related (see for instance [here](https://www.open-mpi.org/faq/?category=mpi-removed)). However, it is reasonable to assume that MPI function names are standardized since MPIv3 (portable MPI-ABI between different implementations of MPI). Fixed a few source code comments (typos).
43652b1 (-3751)OKManual generation works fine.Frederick SteinDebug array2fm
249bb61 (-3752)Frederick SteinUse maxsize in RPA
3706ee6 (-3753)Frederick SteinPrettify bse.F
9de9754 (-3754)Frederick SteinRemove hidden write statements in MP2
22e8d36 (-3755)Frederick SteinRemove convention suppression
03c6863 (-3756)Frederick SteinRemove outdated comment
8f73c2c (-3757)Frederick SteinMake pretty
2092b33 (-3758)Frederick SteinRemove debug code in MP2
1444332 (-3759)Frederick SteinRemove jquad as a dummy argument in rpa_im_time.F
fb6ce06 (-3760)Frederick SteinAdd intents to non-pointer variables in mp2 and rpa_im_time
59c5f6d (-3761)Frederick SteinMake pretty
15a0d37 (-3762)Frederick SteinDebug AXK
cb6e54d (-3763)Frederick SteinMove write_array to utils
5070d8a (-3764)Frederick SteinAdd intents, some cleanup
c3732e4 (-3765)Frederick SteinAdd AXK regtest dir to TEST_DIRS
11b69db (-3766)Frederick SteinMove and use prepare_redistribution
092dbe2 (-3767)Frederick SteinRemove get_aux_sizes in axk
6b15e9d (-3768)Frederick SteinUse group_dist_types in rpa_communication
fdfbdef (-3769)Frederick SteinRefactor array2fm
a6a15a6 (-3770)Frederick SteinMake routines in util.F and group_dist_types.F PURE
ebf217e (-3771)Frederick SteinAdd group_dist_d2_type, use it in rpa_ri_gpw.F
08e0a96 (-3772)Frederick SteinCreate group_dist_type
ad060a9 (-3773)Frederick SteinRemove unused variables in RPA
002a354 (-3774)OKManual generation works fine.Matthias KrackAbort DFT+U run with Lowdin for force calculation
616af36 (-3775)OKManual generation works fine.Matthias KrackFix combined use of -dirout and -retest flags
3ad2999 (-3776)Matthias KrackUpgrade intel regtests to libxsmm 1.12
06b6b2c (-3777)OKManual generation works fine.Juerg HutterOT IRAC Output refactoring (#366)
4e98e60 (-3778)Juerg HutterOT with IRAC algorithm enabled for ROTATION (ROKS) (#365)
09bf4a0 (-3779)OKManual generation works fine.Tiziano Müllerdrop Python 2.6 support
932221a (-3780)Tiziano Müllerdocker: fix stale directory tree with volume mount
3e740b3 (-3781)Tiziano Müllerimplement pre-commit checks in CI
b8129c3 (-3782)Tiziano Müllerpre-commit: add check-ast and fix Python-3 syntax errors where possible
787eb39 (-3783)Tiziano Müllerpython scripts: drop empty selftest arguments
9192da5 (-3784)Tiziano Müllerprettify: factor out selftest to separate _TEST.py file
6ef98e5 (-3785)OKManual generation works fine.Jan Wilhelmfix compiler warning for regtest CRAY-XC40-cce.popt
1805f49 (-3786)Ole Schüttdo_regtest: Make summary and status more visible
432c3ca (-3787)Ole SchüttDocker: Prevent CI from overwriting summary message
36ce7ab (-3788)Frederick SteinTighten the threshold of a regtest
cbea402 (-3789)Frederick SteinFix warnings from Cray compiler
1d3c4ef (-3790)Juerg HutterFix unassigned variable bug in stress tensor for TB efield calculations. (#362)
33bce52 (-3791)OKManual generation works fine.Frederick SteinFix Segfault in rpa_gw.F
1f51e7a (-3792)OKManual generation works fine.fbrieucFixed computation of conserved quantity and primitive estimator of the average energy in pint runs (subroutine pint_calc_energy in motion/pint_methods).
a354d49 (-3793)OKManual generation works fine.shoshijakarch files: remove openmp flags for not ssmp nor psmp
bd8dc14 (-3794)shoshijakbuild system: set variable CXXOMPFLAGS needed by DBCSR
4d39f47 (-3795)OKManual generation works fine.Tiziano MüllerMakefile: pass LDFLAGS and LIBS to shared library linker line
017bd1f (-3796)Tiziano MüllerMakefile: when requesting shared libraries, do the same for DBCSR
cd16989 (-3797)Tiziano Müllermakedep: sync from DBCSR
a246a91 (-3798)Frederick SteinMake pretty
6697bc9 (-3799)Frederick SteinFix Segfault in GW II
87ef2b9 (-3800)Frederick SteinFix Segfault in GW I
3d8c4c8 (-3801)Frederick SteinRemove unused variables
9d6c729 (-3802)Robert Schadehigher orders (3rd-7th) of the Newton-Schulz-like sign iteration
61e0ea3 (-3803)OKManual generation works fine.Juerg HutterUpdate DFTB values in rma tests (#349)
181825e (-3804)OKManual generation works fine.Juerg Huttermp_minloc/mp_maxloc had been hardcoded to message length 1 (#346)
8a0da39 (-3805)OKManual generation works fine.Ole SchüttStabilize regtest-dm-ls-scf-4 (Robert Schade)
689f5b1 (-3806)OKManual generation works fine.Juerg HutterTB Ewald: ensure FFT sizes for grid, ajust regtest values (#342)
dd18ba3 (-3807)Juerg HutterDefault for SE/TB is now use Element symbol as atom name (#340)
158053f (-3808)OKManual generation works fine.Juerg HutterRegtest xTB vib: tighter SCF convergence to make results less dependent on parallel layout (#339)
16a2dd5 (-3809)OKManual generation works fine.Ole SchüttDocker: Reintroduce GIT_BRANCH
efb4dd7 (-3810)OKManual generation works fine.Juerg HutterCurrent (#335)
0c1cc07 (-3811)OKManual generation works fine.Ole SchüttDocker: Generic workaround for gcov bug
16c796c (-3812)Tiziano Müllerinitial commit of pre-commit configuration
e2a1c08 (-3813)Jan Wilhelmkpoints for GW, kpoints from Gamma-only DFT for RPA/GW, refactoring (#314)
d6f5f8c (-3814)Robert Schadesmall fix to make valgrind happy
70d0603 (-3815)OKManual generation works fine.Ole Schütttypo
f1834bb (-3816)Ole SchüttDocker: Fix coverage tests
c8c9127 (-3817)Ole SchüttDashboard: Use latest plot labels
3be28de (-3818)FAILEDDocker run had non-zero exit status.Robert SchadeAdd general p-th order root-method from Richters et al. for matrix sqrt calculation
2ac9a3e (-3819)OKManual generation works fine.Tiziano MüllerFeature/cleanup library support (#329)
b55ac0c (-3820)Hans Pabstm_cpuid_static (C impl.): there seems to be no way to determine target flags in Fortran code (#331)
d63f6e5 (-3821)OKManual generation works fine.Tiziano Müllertests/SIRIUS: drop test with broken pseudo
8b7ffdf (-3822)Tiziano Müllersirius_interface: fix wrong usage of section_vals_val_get()
61d9e69 (-3823)Tiziano Müllersirius_interface: rename json_section var since there is no JSON anymore
ba8db13 (-3824)Tiziano Müllerdrop unused kgrid/kshift from pwdft_env type
4e04721 (-3825)Tiziano Müllersirius_interface: adapt to new SIRIUS version
b7fbd04 (-3826)Tiziano Müllertoolchain: version bump sirius to 6.1.5, libvdwxc to 0.4.0
a031503 (-3827)Robert SchadeToolchain: fix avx512 detection in install_elpa.sh (check for avx512f instead of avx512) (#328)
d51f2d2 (-3828)OKManual generation works fine.Ole SchüttConventions: Ignore compiler injected flags and Fypp variables
c55fb4e (-3829)Ole Schütttypo
3ec6ff2 (-3830)shoshijaktoolchain: add -O3 to nvcc flags
3cf5f24 (-3831)OKManual generation works fine.Hans Pabstbase/machine: m_cpuid() function to test cpu/architecture/features (#325)
165051c (-3832)OKManual generation works fine.Ole SchüttDocker: Make build more quiet and resilient
e4148ef (-3833)fstein93Add hybrid-meta-GGA functionals from Libxc (#304)
8599ca6 (-3834)Hans PabstFixed several typos in code comments (#315)
3feea2f (-3835)Ole SchüttDocker: Ignore errors in install_regtest.sh
9b85492 (-3836)OKManual generation works fine.Ole SchüttDocker: Simplify ci_entrypoint.sh after CI refactoring
c9da12c (-3837)OKManual generation works fine.Juerg HutterxTB vibrational analysis: enable intensity calculation, 1 new regtest (#313)
5fed092 (-3838)OKManual generation works fine.Ole SchüttDocker: Fix coverage tests
2e9fd7a (-3839)OKManual generation works fine.Ole SchüttToolchain: Fix install_libsmm.sh
a73a1ca (-3840)Patrick Seewaldupdating DBCSR to v2.0.0-alpha1 (#306)
7dfc1a2 (-3841)Ole SchüttToolchain: Use one Docker layer per package installation.
28fe96b (-3842)Hans PabstIncorrect output of cp_fm_syevr with only __SCALAPACK defined (#303)
3a41d2f (-3843)OKManual generation works fine.Hans PabstFixed a number of typos (source code comments). (#302)
ffd0abc (-3844)Patrick SeewaldCubic scaling RPA with DBCSR tensors (#278)
b1b4d4a (-3845)OKManual generation works fine.Matthias KrackRelax tolerance
fa9f1a6 (-3846)OKManual generation works fine.Juerg HutterMerge pull request #295 from juerghutter/CURRENT
b83bb4e (-3847)Sergey ChulkovReimplement missing TDDFT features:
e3a505f (-3848)Ole SchüttDashboard: Touch up timing distributions
b436df0 (-3849)Ole SchüttMove lcov installation from toolchain to docker
ceb9b1a (-3850)OKManual generation works fine.alazzaroInclude link to supported compiler
1b5a0fd (-3851)OKManual generation works fine.alazzaroUpdate toolchain script, make sure it is for GNU
6a438c9 (-3852)alazzaroUse relative link path
70f8c5b (-3853)alazzaroMake clear that the toolchain provides GNU arch files
6d96d5b (-3854)Patrick SeewaldBug fix for RPA k-points (#292)
3ff6c9b (-3855)OKManual generation works fine.alazzaroUpdate DBCSR to v1.1.0
d07790a (-3856)alazzaroFix uninitialised value (Valgrind test)
1037acf (-3857)alazzaroInclude Intel 19.0.3 regtests on Swan
0f5d51f (-3858)alazzaroAllow parallel DBCSR compilation
9072139 (-3859)OKManual generation works fine.Juerg HutterTB bug fix for gamma point stress tensor with small unit cells
8147f58 (-3860)OKManual generation works fine.rybkinjrbug fix embed
aba3ba2 (-3861)rybkinjrbug fix
685e868 (-3862)rybkinjrfab update for embedding
612a322 (-3863)rybkinjrFAB update embedding
402e069 (-3864)OKManual generation works fine.Ole SchüttDocker: Prevent crash looping
dd6be25 (-3865)Ole SchüttDocker: Handle errors gracefully
5503a1f (-3866)Ole SchüttDocker: Limit prettify to 16 jobs
55cf030 (-3867)OKManual generation works fine.Ole Schüttdo_regtest: Add timings report
7ea2c6e (-3868)fstein93Refactor RPA (#272)
48dde32 (-3869)OKManual generation works fine.Tiziano Müllertoolchain/spglib: also clean out the install dir on a "from-scratch" install
5a01999 (-3870)Tiziano Müllertoolchain/scalapack: switch to cmake to fix parallel build issue
2b2e16e (-3871)Tiziano Müllertoolchain: enable parallel build for SIRIUS and spglib
90340ba (-3872)OKManual generation works fine.Juerg HutterxTB: Bug fix for Coulomb switching function
9465a81 (-3873)hforbertProvide output option for forces in PINT environment
8e1bbb0 (-3874)OKManual generation works fine.Ole SchüttDocker: Fix AiiDA test
b0841a2 (-3875)OKManual generation works fine.Ole SchüttDocker: Fix Ubuntu toolchain
80b9306 (-3876)Ole SchüttToolchain: Remove binutils and make
659abba (-3877)OKManual generation works fine.Tiziano Müllertoolchain: fix SIRIUS build failure due to wrong libdir in libvdwxc
c10e474 (-3878)OKManual generation works fine.Matthias KrackMove to mpich 3.3 for toolchain
9ad2af1 (-3879)Matthias KrackRemove brackets, prepare for mpich 3.3
29c2a5d (-3880)Matthias KrackLimit number of jobs for make
eddd3b7 (-3881)OKManual generation works fine.Ole SchüttDocker: Fix Ubuntu toolchain
fc612d0 (-3882)Ole SchüttToolchain: Fix coverage arch files
87a5791 (-3883)Ole SchüttDashboard: Switch all GCP tests to generic report type
3461ef9 (-3884)OKManual generation works fine.Ole SchüttDocker: Restore install_basics.sh
574defd (-3885)Juerg HutterSplit Pimd regtest directory
4eedcde (-3886)Ole SchüttDocker: Move installation of Ubuntu packages into toolchain image
5449f45 (-3887)Matthias KrackFix: Check for libfftw3_mpi only if MPI is enabled
e9b6eed (-3888)Mathieu TaillefumierRemove unnecessary dbg outputs
7943cbc (-3889)Mathieu TaillefumierFix for building SIRIUS with CI
e779383 (-3890)Mathieu TaillefumierFix formating issues
8430b0f (-3891)Mathieu TaillefumierSupports cp2k input format for SIRIUS section
a00e484 (-3892)Dr. Mathieu TaillefumierFix versioning
5b1208b (-3893)Dr. Mathieu TaillefumierFix a unused variable
4332823 (-3894)Dr. Mathieu TaillefumierSIRIUS uses cmake now for building
d3fe041 (-3895)Dr. Mathieu TaillefumierSirius input parameters transfered through the interface
a34d543 (-3896)Ole SchüttToolchain: Roll back to MPICH 3.2.1
8f60d62 (-3897)Ole SchüttDocker: Remove leading ./ from artifacts.tgz
8c49fea (-3898)Juerg HutterDFTB Efield only for SCC, String handling in xTB
8d3215f (-3899)OKManual generation works fine.Matthias KrackMove to mpich 3.3 for toolchain
0c57f23 (-3900)Ole SchüttDocker: Handle preemption gracefully
1027251 (-3901)Ole SchüttDocker: Disable core dumps
4a65d9b (-3902)OKManual generation works fine.Juerg HutterxTB: initialize pointer to localization env, initialize broyden matrix to zero.
a837b74 (-3903)Juerg HutterBug fixes: detected by sdbg runs using gcc 8.3 missing NULLIFY of pointer array SQRT of negative number in LS code.
94083a8 (-3904)Juerg HutterCP2K code conventions
a2e99d4 (-3905)Juerg HutterRemove more unused arguments
76aa5f0 (-3906)Juerg HutterRemove unused subroutine argument
e6e46eb (-3907)Juerg HutterBug fix forces parallel with efield
bfb1c26 (-3908)Juerg HutterMore properties and remove memory leaks
a07a14f (-3909)Juerg HutterWFN localization for xTB
e6a1806 (-3910)Juerg HutterxTB linear scaling regtests
448113e (-3911)Juerg HutterxTB Print MO Cubes
e91fdb5 (-3912)Juerg HutterxTB: Displacement field energies and gradient
f2247c1 (-3913)Juerg HutterAdd print TOT_DENSITY_CUBE to xTB
37f542a (-3914)Juerg HutterRefactoring qs_scf_post, add TB properties
5a59074 (-3915)Juerg HutterPrint section properties for TB
8d0aca4 (-3916)Juerg HutterRefactor EWALD input for TB Methods, new defaults
7a86519 (-3917)Juerg HutterMinor updates, regtests for RTP and EMD
9e14bf3 (-3918)Juerg Huttercharge mixing
6e8ba42 (-3919)Juerg HutterRefactoring mixing methods
83d6fe5 (-3920)Juerg HutterGspace mixing refactoring
f202410 (-3921)Juerg HutterxTB QM/MM debugged
68cf02e (-3922)Juerg HutterTowards constant displacement and efield TB calculations
3214a37 (-3923)Juerg HutterTowards periodic efield for TB
6fa337f (-3924)Xin Wuadded water dimer and Ade-Thy vdW complex as tests for xTB
75f9350 (-3925)Juerg HutterMore QMMM changes
ecc0c62 (-3926)Juerg HutterMulliken charges refactoring for xTB shell charges
5361a43 (-3927)Juerg HutterxTB QMMM first steps
c835740 (-3928)Juerg HutterEfield for DFTB (not fully finished for periodic case)
aa94461 (-3929)Juerg Hutterelectric field methods for TB models
e5cf0c8 (-3930)Juerg HutterWrite xTB parameters to output
bac399e (-3931)Juerg HutterBug fixes atomic properties, regtests, refactoring of post scf routines and QMMM
3930a97 (-3932)Juerg HutterBug fixes for stress tensor, new regtests
2817648 (-3933)Juerg HutterFurther bug fixes for stress tensor and parallelization
5dbef76 (-3934)Juerg HutterParallelization bugs removed
99c43e5 (-3935)Juerg HutterFurther refactoring and bug fixes, regtests
b0b4954 (-3936)Juerg HutterxTB bug fixes, short range Coulomb
e8d5abe (-3937)Juerg HutterxTB: scaling of kappa parameter (0.1), sign of DFTB3 term, special case for Kcn parameter for metals.
48e8a07 (-3938)Juerg HutterxTB Halogen correction term
501656d (-3939)Juerg HutterShell occupations
f489f15 (-3940)Juerg HutterBug fix for CN forces and first part of XB interaction term
841ab0f (-3941)Juerg HutterBug fixes, consistent parameters, disabled CN term (forces not debugged)
2c6ccf5 (-3942)Juerg HutterGuess on parameter values for orig. code
70c07f1 (-3943)Juerg HutterxTB units of RCOV
d617f26 (-3944)Juerg HutterxTB add some more derivative terms
a3b9d68 (-3945)Juerg HutterxTB coulomb energies
e611413 (-3946)Juerg HutterMore parameters, Mulliken charges for xTB
b806f0e (-3947)Juerg HutterInitial code for the xTB method (not yet working)
5e7a963 (-3948)OKManual generation works fine.Matthias KrackMove to gcc 8.3.0 for toolchain
93a1695 (-3949)OKManual generation works fine.Matthias KrackUse libxc 4.3.4
a76625f (-3950)Matthias KrackUpdate PSI regtester to libxc 4.3.4
44b70af (-3951)OKManual generation works fine.Dr. Mathieu Taillefumieradd pkg-config in the docker ci image
d353ee2 (-3952)OKManual generation works fine.Ole SchüttAdjust tolerance of CH3_stress_an.inp
9b1b824 (-3953)Matthias KrackUse libxc 4.3.4 for toolchain
14ae7bc (-3954)OKManual generation works fine.Ole SchüttAdd cp2k version to vim editor plugin
0e8c8d0 (-3955)Matthias KrackAdjust font size
b2aeb79 (-3956)Matthias KrackAdd README for Vim editor plugin
264ff46 (-3957)Matthias KrackUpdate manual generation
f95bf01 (-3958)OKManual generation works fine.Ole SchüttToolchain: Update to spglib 1.12.2
fb915d0 (-3959)OKManual generation works fine.Dr. Mathieu Taillefumieradd autotools in the docker file
93b5b51 (-3960)Ole SchüttDocker: Change manual generation from sopt to psmp
121bf69 (-3961)Sergey ChulkovAtomic code: new test routine, accurate dot products, removed few magic numbers.
b2ec816 (-3962)OKManual generation works fine.Sergey ChulkovAnnotate the atomic code.
89012a0 (-3963)OKManual generation works fine.Alfio LazzaroUpdate readme to 2008 Fortran standard
4becf20 (-3964)Alfio LazzaroUpdate Fortran standard to 2008
821fbd8 (-3965)OKManual generation works fine.ocaisaINSTALL: Add info on installing and using CP2K as a library
b7143ef (-3966)rybkinjrbug fix
ccd9027 (-3967)OKManual generation works fine.Ole SchüttToolchain: Add missing verify_checksums
1374318 (-3968)Ole SchüttToolchain: Fix typos in install_json_fortran.sh
462e007 (-3969)OKManual generation works fine.rybkinjrembed input
467917b (-3970)rybkinjrvan Leeuwen-Baerends algorithm for embedding potential
d2d2148 (-3971)rybkinjrLeeuwen-Baerends
1c9cbee (-3972)OKManual generation works fine.Frederick SteinImprove runtime regtests MP2/RPA
aefd677 (-3973)OKManual generation works fine.Robert Schadedata: add missing pob-DZVP/TZVPP, pc-*, Def2-SV, G-311++G basis sets
f867765 (-3974)OKManual generation works fine.Matthias KrackWorkaround for SIRIUS input sections
567e453 (-3975)Matthias KrackSet quotation mark for parser
6cf8d65 (-3976)Matthias KrackAdjust tolerance
c4a9369 (-3977)OKManual generation works fine.Tiziano Müllertoolchain: bump cmake to v3.13.4
7aa5adc (-3978)Tiziano Müllertoolchain/cmake: parallelize cmake bootstrap
2b2e1c7 (-3979)Matthias KrackAdd checks for input parser
ff12d29 (-3980)Matthias KrackPrettify
1f6b6e8 (-3981)Matthias KrackAdd some tests for input parsing
7fe13ba (-3982)Matthias KrackAdapt to fixed parsing of quotation marks
7ef61e3 (-3983)Matthias KrackFix input parsing for quotes
9004536 (-3984)OKManual generation works fine.Matthias KrackStabilise regression test case 2d_pot
cee18a0 (-3985)Tiziano Müllerenvironment: add more info about Cray triggering __FAST_MATH__
c671efb (-3986)Alfio LazzaroAvoid Fast-math check
badbcfe (-3987)OKManual generation works fine.Tiziano Müllerconventions: suppress __FAST_MATH__,... warnings
a942b54 (-3988)Tiziano Müllertoolchain: use checksums instead of timestamps to determine rebuild
a1c8f1b (-3989)Tiziano Müllertoolchain: implement verify/write_checksum functions with VERSION file
7461b3b (-3990)Tiziano Müllerenvironment: add warnings/errors when using -ffast-math
9843799 (-3991)Tiziano MüllerDrop -ffast-math everywhere
2b6a144 (-3992)OKManual generation works fine.rybkinjrcleanup on embedding
35e9c6f (-3993)Vladimir Rybkinnew converegence checks in dfet
4e2555f (-3994)OKManual generation works fine.Matthias KrackPrint info about SELinux
1de1580 (-3995)OKManual generation works fine.Tiziano MüllerINSTALL: clarify docs for __INTEL_COMPILER flag
6726241 (-3996)Tiziano Müllerarch: remove unused __INTEL preprocessor definition
a6e74eb (-3997)Tiziano Müllerarch: drop configs for unmaintained architectures
757037d (-3998)OKManual generation works fine.Matthias KrackResort to libxc 4.2.3 and libxsmm 1.9, drop -ffast-math flag
7fd50ed (-3999)Matthias KrackAdd CHECK_DIAG flag
7c3bc6e (-4000)Matthias KrackResort to libxsmm 1.9 and libxc 4.2.3
d5c0db3 (-4001)Matthias KrackPrint resource limits
89c748b (-4002)OKManual generation works fine.Matthias KrackUpdate arch files (libxc 4.3.1)
1bc924c (-4003)OKManual generation works fine.Matthias KrackUpdate intel arch files (libxc, libxsmm)
73eb605 (-4004)Matthias KrackUpdate arch files (libxc, libxsmm, check_diag)
51a49cb (-4005)Matthias KrackSwitch back to gcc-8.2.0 for toolchain
b011ff4 (-4006)Matthias KrackDisable fast-math for lapack/blas with gcc-8.2.0
6ab69dd (-4007)Matthias KrackRemove obsolete -D__F2008 flag
1a350e9 (-4008)Matthias KrackChange gcc release for toolchain from 8.2 to 7.4
e340753 (-4009)Matthias KrackAdd description for CHECK_DIAG flag
cd357c0 (-4010)Matthias KrackFix flags for elpa build needed for inlining
4059842 (-4011)Matthias KrackAdd more gcc releases
58d2d78 (-4012)Matthias KrackAdd -D__CHECK_DIAG flag in dbg arch files
b2ff34f (-4013)Matthias KrackEnforce Fortran 2008 standard for CP2K toolchain
d2957fb (-4014)Matthias KrackUse Fortran intrinsics erf and erfc
f8f9096 (-4015)Matthias KrackFix typo in comment; init variable
01062fc (-4016)Matthias KrackFix typo in comment
1488e6b (-4017)Matthias KrackAdd __CHECK_DIAG flag to validate diagonalisation
75b56d4 (-4018)Matthias KrackAdd INTENT(OUT) attribute and init variables
7841132 (-4019)OKManual generation works fine.Sergey ChulkovPrint both spin-components of all computed properties in case of spin-polarised NEGF calculations.
e9ea87e (-4020)Tiziano Müllertoolchain/spglib: add memleak-fix patch
e95224c (-4021)Tiziano Müllertoolchain: bump ELPA to 2017.05.003 (bugfix-release)
d14a21b (-4022)Tiziano Müllertoolchain/openmpi: do not build deprecated/removed C++ API
7168341 (-4023)Tiziano Müllerdo_regtest: do not start pager for git log
bcd4f7f (-4024)Tiziano Müllertoolchain/openmpi: properly specify runtime libs
c47c308 (-4025)Tiziano Müllertoolchain/libxc: fix undefined symbol
6cf6e4d (-4026)Tiziano Müllertoolchain: disable dynamically linked elpa
d6db613 (-4027)Tiziano Müllertoolchain: bump cmake to 3.13.3
6a5b5fb (-4028)Tiziano Müllertoolchain: bump spglib to 1.12.1
9156146 (-4029)Tiziano Müllertoolchain: bump SIRIUS to 6.0.0
65b26d2 (-4030)Tiziano Müllertoolchain: bump OpenMPI to 3.1.3
98f658d (-4031)Tiziano Müllertoolchain: bump make to 4.2.1
cd1dc43 (-4032)Tiziano Müllertoolchain: bump libxc to 4.3.0
2fcb322 (-4033)Tiziano Müllertoolchain: bump json-fortran 7.0.0
a0ae59d (-4034)Tiziano Müllertoolchain: bump fftw to 3.3.8
975dd51 (-4035)Tiziano Müllertoolchain: bump version of OpenBLAS to 0.3.5
acb40a1 (-4036)Tiziano Müllertoolchain: build cmake if json-support is requested
3c22345 (-4037)Tiziano Müllertoolchain: resolve macros in MATH_LIBS
24bbdec (-4038)Tiziano Müllertoolchain: build ELPA by default since SIRIUS requires it
b55a69d (-4039)Tiziano MüllerRevert "toolchain: fix broken pexsi, quip and superlu build with OpenBLAS"
beb664d (-4040)OKManual generation works fine.RubenStaubS-ALMO bibliography added
5d92070 (-4041)OKManual generation works fine.Juerg HutterRead cell information from CIF file
4960dbb (-4042)OKManual generation works fine.Ole SchüttDashboard: Add column to survey to find too loose thresholds
d43eb86 (-4043)Alfio LazzaroInclude FYPP for the clean target
7834b2b (-4044)Ole SchüttAdjust tolerance of si8_broy_dav_t300_r.inp and He2_ddapc_constraint.inp
a221fe1 (-4045)OKManual generation works fine.shoshijakMakefile: make 'realclean' clean external modules
69e7f02 (-4046)shoshijakINSTALL.md: remove obsolete instruction
c41e139 (-4047)OKManual generation works fine.Juerg HutterEwald DFTB stress and atomic stress bug fix (#178)
543e72e (-4048)OKManual generation works fine.Matthias KrackReduce runtime of SCCS geo_opt regtest
5c9f4ec (-4049)Matthias KrackReduce runtime of SCCS regtests
34b43fc (-4050)OKManual generation works fine.Ole SchüttDocker: Fix coverage test
32f1989 (-4051)Matthias KrackSwitch to the latest libxc release 4.2.3
56c57bc (-4052)OKManual generation works fine.Ole SchüttDocker: Start report uploading immediately and remove md5sum output
0b6849b (-4053)Juerg HutterFurther refactoring of DFTB, regtests
a51dfbe (-4054)Juerg HutterDFTB3 stress tensor
12267c7 (-4055)Juerg HutterRefactoring and bug fixes for DFTB (MIC related)
fbd9af5 (-4056)Matthias KrackAdd missing fallback for OMP
8de8083 (-4057)Matthias KrackAccelerate lapack and scalapack lib build
63f3595 (-4058)OKManual generation works fine.Robert Schadetoolchain: fix broken pexsi, quip and superlu build with OpenBLAS
bc52057 (-4059)Matthias KrackApply -fPIC flag only for gcc built
8be20e7 (-4060)OKManual generation works fine.Matthias KrackAdd compiler flag -fPIC
33d10f1 (-4061)Matthias KrackAdd -lgslcblas
2650e32 (-4062)Matthias Krackupdate sdbg arch file
45975fe (-4063)Alfio LazzaroFix problem when CPP is used
3efe133 (-4064)Matthias KrackAdd Intel 18.0.5 psmp regtest
700dfe7 (-4065)Ole SchüttDashboard: Add tests for older GCC versions
ede735a (-4066)OKManual generation works fine.Ole SchüttConventions: Ignore broken symlinks
2e90014 (-4067)Ole SchüttDocker: Use system cmake in Ubuntu toolchain
64ee72f (-4068)Ole SchüttDocker: Move test_gcc4.8 to sopt to avoid OpenMP compiler bug
14c7ca9 (-4069)Ole SchüttAdjust tolerance of C4H10-qmmm-gauss-0.inp
54d964c (-4070)Ole SchüttToolchain: fix valgrind arch filenames
ce328c2 (-4071)Ole Schüttdo_regtest: Add sharding
40d4152 (-4072)Tiziano Müllerdo_regtest: explicitly output submodule SHAs
7fe2b83 (-4073)OKManual generation works fine.Alfio LazzaroInclude FYPP path when printing DBCSR version (#157)
178d931 (-4074)OKManual generation works fine.Alfio LazzaroUpdate dbcsr v1.0.0 (#151)
53314e2 (-4075)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v1.0.0.rc4 (#150)
a5eacee (-4076)OKManual generation works fine.Ole SchüttDocker: Add tests for older GCC version
bef8787 (-4077)Ole SchüttToolchain: Add cmake dependency to spglib
3ffb78d (-4078)Ole SchüttToolchain: Add valgrind suppressions for libxsmm
2ec2452 (-4079)OKManual generation works fine.Ole SchüttToolchain: Update to Valgrind 3.14.0 (#147)
329b5b1 (-4080)Ole Schüttupdate to 2019
9d160d8 (-4081)Ole SchüttToolchain: Add gcc debug flag -finit-derived and fix fallout
70c84df (-4082)OKManual generation works fine.Robert Schadeadditional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein
ae5a99c (-4083)OKManual generation works fine.Hans PabstNamed critical sections, adjusted collocate/integrate, fixed typos.
f20b940 (-4084)mattiatjFixed orbital angular momentum calculation for RTP: (#139)
4ed24fb (-4085)OKManual generation works fine.Tiziano Müllertoolchain/openmpi: fix glibc version extraction
6c4a73a (-4086)OKManual generation works fine.Ole SchüttTweak INSTALL.md to make pandoc happy
054aaa3 (-4087)OKManual generation works fine.shoshijaktoolchain script: fix variable syntax
ba08054 (-4088)shoshijaktoolchain script: add 'GPU architecture'-option
5e44061 (-4089)shoshijaktoolchain script: handle CUDA libraries properly
7c032a3 (-4090)shoshijaktoolchain script: remove c++98 flag from NVCC
6647050 (-4091)shoshijaktoolchain script/README: complete
1c9a4bc (-4092)shoshijakREADME: complete 'Directory organization'
83e95b3 (-4093)shoshijakREADMEs: markdown-ify, add links, fix typos
c01f892 (-4094)shoshijakINSTALL: recommend use of toolchain script
52b6938 (-4095)shoshijakINSTALL: make life easier for users, add links
c634b6a (-4096)shoshijaktoolchain script: fix typos
3f664b8 (-4097)Alfio LazzaroAdjust tolerance of H-B3LYP-q1.inp (#136)
15967f6 (-4098)OKManual generation works fine.Ole SchüttAdjust tolerance of H2O-hfx-ls-rtp-bch.inp and H2O_t1.inp
882d660 (-4099)OKManual generation works fine.Ole SchüttDocker: Turn FROM into a build argument.
9f65b72 (-4100)OKManual generation works fine.Juerg HutterPeriodic Efield: Test for options (Optimization, smearing) (#126)
b7f71f5 (-4101)OKManual generation works fine.Alfio LazzaroUpdate DBCSR to v1.0.0-rc.3 (#124)
783b49f (-4102)OKManual generation works fine.Tiziano Müllerexts: do not hardcode ARCHDIR for dbcsr
d68a2cf (-4103)Tiziano Müllertoolchain: fix OpenBLAS url in get_openblas_arch
e239cf5 (-4104)Alfio LazzaroInclude new Intel regtests on Swan (#122)
f6e8ddc (-4105)OKManual generation works fine.Ole SchüttDocker: Add submodule support
f4ed3f9 (-4106)OKManual generation works fine.Alfio LazzaroUpdate INSTALL.md for the new GPU support in DBCSR (#119)
aacf780 (-4107)Patrick SeewaldDBCSR integration (#86)
fe896e3 (-4108)OKManual generation works fine.Ole SchüttInput Description Change (Jinggang)
e9292ba (-4109)OKManual generation works fine.fstein93cubic scaling Laplace-SOS-MP2 (#105)
6a47836 (-4110)OKManual generation works fine.Tiziano Mülleradd Dockerfile to build Fedora MinGW image
60c80ff (-4111)Tiziano MüllerMakefile: do not rely on a shell
9eb4201 (-4112)Tiziano Müllerbase/machine_posix: fallback to USERNAME for m_getlog
d4f120e (-4113)Tiziano Müllerarch: add config for mingw64 cross-compile
46cf161 (-4114)Tiziano Müllerbase/machine_posix: add __MINGW flag
71bce77 (-4115)Tiziano Müllerbase/machine_posix: remove unused m_getuid
cfe5af2 (-4116)OKManual generation works fine.Marcella Iannuzzi after make pretty
ebf37dd (-4117)Marcella Iannuzzi activation of test for KG with LRI
4a87380 (-4118)Marcella Iannuzzi bug fix, virial, non-additive term KG
6068d41 (-4119)Marcella Iannuzzi fixed output format
144adda (-4120)Marcella Iannuzzi new test file for reftraj
b6cd5cc (-4121)Marcella Iannuzzi REFTRAJ with energy but no forces
d0b94cf (-4122)Marcella Iannuzzi REFTRAJ with energy but no forces
2171b89 (-4123)Marcella Iannuzzi test for stop MD if SCF does not converge
adb7c67 (-4124)Marcella Iannuzzi stop MD if SCF does not converge
5e4b991 (-4125)Marcella Iannuzzi stop MD if SCF does not converge
21334a5 (-4126)Marcella Iannuzzi comment out not used compiler names
8e6f19a (-4127)Marcella Iannuzzi bug fix in the definition of the volume
3fa9ee8 (-4128)Marcella Iannuzzi remove unused replication of EFIELD
93fe107 (-4129)OKManual generation works fine.Ole SchüttDocker: fix globbing
4a4d0f8 (-4130)Ole SchüttDocker: Clean build cache when critical files change
7a365b3 (-4131)OKManual generation works fine.Ole Schüttdo_regtest: Write a generic report for ci / dashboard
c8a3410 (-4132)OKManual generation works fine.Juerg HutterAdd reference to spglib
a5af04e (-4133)OKManual generation works fine.Juerg HutterEfield: only track old branch if force calculation
d4e4bcc (-4134)OKManual generation works fine.Ole SchüttStabilize Hg_rel.inp regtest
f55585c (-4135)OKManual generation works fine.Ole SchüttDocker: Abort test if toolchain update failes
4562a22 (-4136)Ole SchüttAdjust tolerance of H2-geo-2.inp
3487300 (-4137)Ole SchüttDocker: Fix git revision in coverage report
45c01ce (-4138)OKManual generation works fine.Hans PabstInstall LIBXSMM 1.10 (#102)
83fece2 (-4139)OKManual generation works fine.Ole SchüttDashboard: Update urls of GCP tests
9a68618 (-4140)Ole SchüttStabilize si7c_broy_gapw_a04_restart.inp test
d9b4edc (-4141)OKManual generation works fine.Juerg HutterUpdate TEST_DIRS (#99)
ec26c51 (-4142)Juerg HutterGTH pp interface to Sirius (#98)
66333ef (-4143)OKManual generation works fine.Ole SchüttDashboard: Remove short timeouts from formatting and conventions
d23ffc7 (-4144)Ole SchüttConventions: Fix erroneous skipping of files
d24314e (-4145)OKManual generation works fine.Juerg HutterBug fix for Slater basis (don't use penalty)
41a4dcb (-4146)Juerg HutterAdd penalty for close exponents in basis set optimization
4b98472 (-4147)Juerg HutterConfinement for atomic potential: improve description
8fab975 (-4148)OKManual generation works fine.Ole SchüttDocker: Redirect wget output to /dev/null
0a7ed30 (-4149)Ole SchüttDocker: Remove libcusmm from test_python.sh
3b6a0bb (-4150)OKManual generation works fine.Ole SchüttConventions: ignore exts directory
7b1b0c3 (-4151)fstein93Debugging cp_dbcsr_diag.F
14a6722 (-4152)Ole SchüttDocker: Add missing scaling test
0ae6e7d (-4153)Ole SchüttDocker: Fix ubuntu test
3774ed0 (-4154)Ole SchüttToolchain: Touch up on SIRIUS installation
ee2504d (-4155)Ole SchüttToolchain: Add patterns to dockerignore
d423cf1 (-4156)Ole SchüttConventions: Ignore missing source files
19ee5e3 (-4157)OKManual generation works fine.Ole SchüttDocker: Touch up CI report (#92)
5976307 (-4158)Ole Schüttcheck_archives.py: remove rogue archives (#91)
4a97bb7 (-4159)OKManual generation works fine.Ole SchüttDocker: Major refactoring (#87)
30e41bb (-4160)Mathieu Taillefumierbuild sirius by default
71abf2d (-4161)Mathieu TaillefumierFix an mpi initialization bug in sirius interface. Fix tests for sirius
c33fe1b (-4162)Mathieu TaillefumierAdd a missing cp_sirius_init() after farming is done.
8b4ab88 (-4163)OKManual generation works fine.Ole SchüttManual: Remove svn reference
fc9d1a0 (-4164)Ole SchüttRemove auto_regtest
f3b2734 (-4165)Ole SchüttRemove svn2cl
7eecc44 (-4166)Tiziano Müllertoolchain: fix broken libdir for ELPA and HDF5 on multilib distros
363f244 (-4167)OKManual generation works fine.Ole SchüttToolchain: Fix parse_if.py --selftest
53cbd5d (-4168)OKManual generation works fine.Tiziano Müllertoolchain: allow building ELPA without any AVX
d10809b (-4169)OKManual generation works fine.Tiziano Müllertoolchain: fix broken ELPA build
c87f090 (-4170)Tiziano Müllertoolchain: give parse_if more input methods
87acbd2 (-4171)OKManual generation works fine.Ole SchüttDocker: Use rsync --executability
04a89d2 (-4172)Ole SchüttToolchain: Reduce output
acbc93d (-4173)Ole SchüttToolchain: Base Dockerfile on Ubuntu 18.04
a15dfe0 (-4174)Ole SchüttToolchain: Move downloads to cp2k.org
3dbc8f5 (-4175)Ole SchüttToolchain: Store options in setup file
dcd4bab (-4176)Tiziano Müllertoolchain/OpenBLAS: import patch
88b9e0a (-4177)Tiziano Müllertoolchain/OpenBLAS: fix max number of threads
868da16 (-4178)Tiziano Müllertoolchain/OpenBLAS: fix double-parallel build issue
9993a6d (-4179)Tiziano Müllertoolchain/OpenBLAS: remove basename workaround
8da73d9 (-4180)Tiziano Müllertoolchain: ugprade OpenBLAS to 0.3.3
b53e4d5 (-4181)Tiziano Müllergitignore: fine-tune for specific subdirs
7ffadfe (-4182)Tiziano Müllergitignore: properly match top level directories
0455189 (-4183)Tiziano Müllertoolchain/libsmm: overwrite existing symlink
c23eae4 (-4184)Tiziano Müllertoolchain: simplify Dockerfile
d8b1c37 (-4185)Tiziano Müllertoolchain: add local .gitignore for install/build dirs
230fa0a (-4186)OKManual generation works fine.Hans PabstImproved code comment. Fixed some typos (#74).
f39c3e8 (-4187)Hans PabstAllow CPASSERT to be elided if NDEBUG is defined. Introduced CP_VERSIONx. (#63)
15d07ce (-4188)OKManual generation works fine.nholmberCDFT: Adjust test tolerance
401b240 (-4189)Hans PabstAllow to use MKL's FFTW3 interface when using GNU Fortran (#64)
659ef42 (-4190)OKManual generation works fine.nholmberCDFT: Major refactor
0fd58fd (-4191)OKManual generation works fine.Mathieu TaillefumierSIRIUS is not activated by default and is now compiled with and without GPU support if cuda is found
9a24425 (-4192)OKManual generation works fine.Hans PabstFixed (potential) OOBs unveiled by link-time code-optimization (LTO). (#60)
0d23b48 (-4193)OKManual generation works fine.Juerg Hutterrefactoring of atom_kind_orbitals (#62)
f89440b (-4194)Tiziano Müllertools/package_planner: remove .svn reference
9d95dc8 (-4195)Tiziano Müllertools: remove .svn ref from fix_unused_public
e21052e (-4196)Tiziano MüllerMakefile: remove .svn ref and broken mrproper target
5721216 (-4197)Tiziano Müllertools/coverage: fix SVN reference in test_coverage
746d15c (-4198)Tiziano Müllerbuild_utils/discover_progs: fix .svn reference
75327d6 (-4199)Tiziano Müllerdockerignore: remove .svn reference
f3c248b (-4200)Tiziano Müllertools/formatting: replace .svn refs with .git in test_formatting
b546e1e (-4201)Tiziano Müllertools/convents: fix SVN res in analyze_src
712a5c1 (-4202)Tiziano Müllerbuild_utils/get_rev_number: remove SVN references
6242210 (-4203)OKManual generation works fine.Mathieu TaillefumierInitial integration of sirius in cp2k
113c25c (-4204)Matthias KrackUpdate arch files
6fd3ca2 (-4205)OKManual generation works fine.Matthias KrackAdd missing lib
40be634 (-4206)OKManual generation works fine.Matthias KrackUpdate PSI regtester
5f13e69 (-4207)OKManual generation works fine.Sergey ChulkovFix toolchain scripts
f78463a (-4208)OKManual generation works fine.Matthias KrackClean config files and update some arch files
be74c20 (-4209)OKManual generation works fine.RubenStaubS-ALMO valgrind bug fix (#42)
efff131 (-4210)OKManual generation works fine.Ole SchüttAdjust tolerance of si8_broy_kry_r.inp
314b08d (-4211)Ole SchüttINSTALL: Fix typo
1eb8f5e (-4212)Ole SchüttPrettify TEST_FILES
1fa1f33 (-4213)Matthias KrackUpdate arch files
a93afa9 (-4214)OKManual generation works fine.Matthias KrackRecover leak check
8df26ac (-4215)Matthias KrackMinimal Intel arch files
b38730a (-4216)RubenStaubS-ALMO bug fix
789cd03 (-4217)OKManual generation works fine.Matthias KrackDo not show EPCC regression tester in dashboard
ef6ef5a (-4218)Matthias KrackAdd Intel regression tester
e56d916 (-4219)Matthias KrackRemove obsolete SVN based repo cleaning
2ae9c0f (-4220)Matthias KrackAdd flag for date stamp
673de14 (-4221)RubenStaubS-ALMO patch
c6875ad (-4222)OKManual generation works fine.rybkinjr Embedding: bug fix
4588f04 (-4223)Matthias KrackRemove references to SVN
fef4ea8 (-4224)Matthias KrackAdd Intel popt regression tester arch file
b796038 (-4225)OKManual generation works fine.Ole SchüttFix formatting of INSTALL.md.
13133f4 (-4226)Ole SchüttRemove txt2doku.py
a590ea1 (-4227)OKManual generation works fine.Matthias KrackPerform normal copy on AFS
f94adc3 (-4228)Matthias KrackUpdate regtester arch files
65faa29 (-4229)Vladimir Rybkinfold cluster coordinates
9526f3a (-4230)OKManual generation works fine.Ole SchüttManual: SVN Trunk -> Development.
615585d (-4231)Ole SchüttDocker: Fix REVISION in manual.
2783dc4 (-4232)Tiziano MüllerMakefile: drop references to SVN or -nosvn/-nogit flags for do_regtest
658a4bd (-4233)Tiziano Müllerdo_regtest: make -nogit/-nosvn/etc non-fatal for now
a7b5deb (-4234)Tiziano Müllerdo_regtest: show Git SHA and more, if possible
a58a5b0 (-4235)Tiziano Müllerdo_regtest: drop Git update completely
b7bd6d1 (-4236)Tiziano Müllerdo_regtest: drop all references to Subversion
fbb11ab (-4237)Tiziano Müllerdo_regtest: use $arch_dir when printing the report
ef9c5fd (-4238)Marcella Iannuzzi fixed reference with correct data
6dcbc07 (-4239)OKManual generation works fine.Ole SchüttAdjust tolerance.
c4edbf4 (-4240)OKManual generation works fine.Tiziano Müllerdo_regtest: introduce -archdir flag to set ARCHDIR
4ed3b54 (-4241)Tiziano MüllerMakefile: define ARCHDIR for out-of tree arch files
3fbbec4 (-4242)OKManual generation works fine.nholmberBibliography: Switch DOI URLs to https, add CDFT reference.
6f221fd (-4243)Ole SchüttRemove create_dbcsr_tarball.sh
1a9789b (-4244)Ole SchüttDashboard: Remove svn support.
4f4b904 (-4245)OKManual generation works fine.Ole SchuettFail convention check if any script crashes.
afa7402 (-4246)Ole SchuettFix convention checker.
b26af28 (-4247)OKManual generation works fine.Ole SchüttAdopt docker tests to new repo layout.

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Page last updated: 2024-05-22T07:55:23