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Timing Distribution

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CommitStatusSummaryAuthorCommit Message
81d1c75 (0)OKcorrect: 4192 / 4192; 25minHans PabstDBM: allocate some comm buffer outside of loop
4e8a921 (-1)OKcorrect: 4192 / 4192; 24minHans PabstAvoid Werror for an uninitialized variable
c5411e0 (-2)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Migrate ssmp test to CMake
3ae08ec (-3)OKcorrect: 4192 / 4192; 24minOle SchüttDocker: Add libxsmm and spglib to Ubuntu based tests
ee725ff (-4)OKcorrect: 4192 / 4192; 24minHans Pabstdbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413)
be1f588 (-5)OKcorrect: 4192 / 4192; 25minHans Pabstabc_contract_xsmm code cleanup and comments
f30e229 (-6)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake
1bee5d4 (-7)OKcorrect: 4192 / 4192; 25minMatthias KrackAdd -ld_classic linker flag only for Darwin arm64
9843133 (-8)OKcorrect: 4192 / 4192; 24minMatthias KrackAdd -ld_classic linker flag for Darwin-arm64
3e3454a (-9)Matthias KrackStay with gcc version 13 for the time being
3b1562d (-10)OKcorrect: 4192 / 4192; 25minMatthias KrackOpenBLAS 0.3.26 -> 0.3.27
1425fcd (-11)OKcorrect: 4192 / 4192; 25minFrederick SteinPW: Push FFT normalization downstream
2547ecc (-12)Frederick SteinPW: Use constants to pass FFT direction
e14b23f (-13)Frederick SteinPW: Drop non-cartesian communicator in favor of the cartesian one
1295dfb (-14)Frederick SteinMerge pw_grid_create and pw_grid_setup
20da4d9 (-15)OKcorrect: 4192 / 4192; 24mindependabot[bot]Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit
a98737d (-16)OKcorrect: 4192 / 4192; 25mindependabot[bot]Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit
e39d237 (-17)OKcorrect: 4192 / 4192; 24minHans 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 (-18)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 (-19)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 (-20)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Upgrade CMake test to Ubuntu 24.04
374b731 (-21)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Migrate minimal test to CMake
1aa8b44 (-22)OKcorrect: 4192 / 4192; 23minOle SchüttFix version in CMakeLists.txt
db03bd3 (-23)Ole SchüttDocker: Migrate GCC tests to CMake
b1f098b (-24)OKcorrect: 4192 / 4192; 23minOle SchüttFix conventions after upgrade to GCC 13
aeba166 (-25)OKcorrect: 4192 / 4192; 23minHans PabstOptimal contraction flow in ab_contract
4b87d2f (-26)OKcorrect: 4192 / 4192; 24minMia SchambeckFix small typo in spectral function code
2a57904 (-27)Ole SchüttFix doxygen build
95a2470 (-28)OKcorrect: 4192 / 4192; 25minHans PabstReduced intermediate/temporary memory consumption of abc_contract
908860e (-29)OKcorrect: 4192 / 4192; 24minHans PabstFixed leading dimensions of #3380 in BLAS based code-path (#3388)
fef33bd (-30)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Fix i386 test
41b088e (-31)OKcorrect: 4192 / 4192; 24minOle SchüttDashboard: Add test for GCC 13
7137784 (-32)OKcorrect: 4192 / 4192; 25minOle SchüttRegtesting: Handle unparsable results
4dbdcdf (-33)OKcorrect: 4192 / 4192; 25minOle Schüttprecommit: Upgrade to Ubuntu 24.04
2872709 (-34)OKcorrect: 4192 / 4192; 25minOle SchüttDocker: Upgrade to Ubuntu 24.04
3add494 (-35)OKcorrect: 4192 / 4192; 24minMathieu Taillefumier[PWDFT] SIRIUS returns -T S for the entropic term
b92d9c7 (-36)OKcorrect: 4192 / 4192; 25minHans PabstRevised tensor contractions (#3380)
db3ef62 (-37)OKcorrect: 4192 / 4192; 23minJuerg HutterCheck for not supported stress tensor in TDDFT (#3377)
25edd69 (-38)OKcorrect: 4192 / 4192; 25minHans PabstDBM: OpenCL implementation (#3375)
17d3be3 (-39)OKcorrect: 4192 / 4192; 25minHans PabstExtra argument about number of repetitions of a kernel
6a2e663 (-40)OKcorrect: 4192 / 4192; 25minCristian LeAdd Badges!
9dbea54 (-41)OKcorrect: 4192 / 4192; 23minLogan WardIntroduce SETPOSFILE as a command in cp2k_shell
613b5c7 (-42)OKcorrect: 4192 / 4192; 24minmarcellaEMD: output (#3373)
cd0efa8 (-43)OKcorrect: 4192 / 4192; 24minIlyaFedRemove regtest for print Wannier and Cube in LOW SPIN ROKS
f75843a (-44)IlyaFedSet CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method
94519a5 (-45)IlyaFedFixed an error in the output of MO for ROKS
34ef472 (-46)OKcorrect: 4194 / 4194; 25minHans PabstAccept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90
632bbc2 (-47)OKcorrect: 4194 / 4194; 25minJuerg HutterHFXLR using erfx/x potential (#3370)
ccc2433 (-48)OKcorrect: 4194 / 4194; 25minCristian LeSynchronize with Fedora downstream
7a36141 (-49)Ole SchüttToolchain: Verify checksum of DeePMD tar-ball
b279b6b (-50)OKcorrect: 4194 / 4194; 24minMatthias KrackIntel oneapi-hpckit 2023.2.1 -> 2024.0.1
b75b835 (-51)OKcorrect: 4194 / 4194; 23minAndrey SinyavskiyTODO comment
df33e8b (-52)Andrey Sinyavskiypretty
b813477 (-53)Andrey SinyavskiyTwo new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads
adfb00c (-54)OKcorrect: 4194 / 4194; 24minHans PabstSlightly revised build_3c_integrals (#3360)
1f285aa (-55)OKcorrect: 4194 / 4194; 25minHans PabstBetter leverage mathconstants module (#3359)
b195825 (-56)OKcorrect: 4194 / 4194; 24minFrederick SteinMP2: Fix block size
e7e05ae (-57)OKcorrect: 4194 / 4194; 24minMia SchambeckAdd option to export GW spectral function only for specific levels
fc01726 (-58)OKcorrect: 4194 / 4194; 25mindependabot[bot]Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit
1a29073 (-59)OKcorrect: 4194 / 4194; 23minmarcellaE-field restart and output (#3354)
e5fdd81 (-60)OKcorrect: 4194 / 4194; 25minFrederick SteinAS: Add truncated Coulomb potential
0f64430 (-61)Frederick SteinAS: Perform second contraction step with FM instead of DBCSR
b977e33 (-62)OKcorrect: 4194 / 4194; 25minAndreas KnüpferFix format in benchmark input file
10d5862 (-63)OKcorrect: 4194 / 4194; 24minOle SchüttManual: Add support for youtube videos
0c0c0a7 (-64)OKcorrect: 4194 / 4194; 24minMatthias KrackUpdate arch files
1b0cf29 (-65)FAILEDCompilation failedMatthias KrackRemove false warning
2ed94b8 (-66)OKcorrect: 4194 / 4194; 25minFrederick SteinRemove BROYDEN_MIXING_NEW option (#3346)
3204c26 (-67)OKcorrect: 4194 / 4194; 25minMatthias KrackSync pseudopotential database files with cp2k-data repository
f529a54 (-68)OKcorrect: 4194 / 4194; 25minMatthias KrackFix logic
bfb26d4 (-69)Matthias KrackCheck first if file exists
58e3e09 (-70)OKcorrect: 4194 / 4194; 24minCristian Lefedora: Optimize builds (#3268)
30f14bb (-71)OKcorrect: 4194 / 4194; 25minMatthias KrackUpdate arch files
d886f95 (-72)Matthias KrackHDF5 rollback to version 1.14.2
e659f8d (-73)Matthias KrackUpdate Darwin arch file for HDF5
1fff5d3 (-74)Matthias KrackAdd libsz only if available
d9129d6 (-75)Matthias KrackHDF5 1.14.2 -> 1.14.3; use cmake
18d5567 (-76)OKcorrect: 4194 / 4194; 25minCristian LeUpdate spack spglib
bc51660 (-77)Cristian LeUse upstream spglib interface
e73a9c7 (-78)OKcorrect: 4194 / 4194; 24minBelizSertcanImprove element comparison in reftraj
7e88900 (-79)OKcorrect: 4192 / 4192; 24minRocco MeliUpgrade to DLA-Future 0.4.0
0de0cc2 (-80)OKcorrect: 4192 / 4192; 24minMatthias KrackChange build type for spglib from Release to RelWithDebInfo
a9c8be5 (-81)Matthias KrackCMake 3.28.1 -> 3.29.0
330c21a (-82)OKcorrect: 4192 / 4192; 24minMia SchambeckFix spectral function for evGW0
e998838 (-83)Taillefumier Mathieu[PWDFT] Print the free energy (#3336)
f7c1873 (-84)OKcorrect: 4192 / 4192; 24minMax GramlBSE: Fix conventions
e3caab8 (-85)OKcorrect: 4192 / 4192; 25minOle SchüttAdjust 5 regtests
05e7fda (-86)OKcorrect: 4192 / 4192; 25minMax GramlAdd methods section for Bethe-Salpeter
719f941 (-87)OKcorrect: 4192 / 4192; 25minMathieu Taillefumier[cmake] Fix a typo
ffcbeb7 (-88)OKcorrect: 4192 / 4192; 23mindependabot[bot]Bump black from 23.11.0 to 24.3.0 in /tools/precommit
0cb0118 (-89)OKcorrect: 4192 / 4192; 25minMatthias KrackDrop spglib in gcc8 test
c107214 (-90)Matthias KrackDisable SPGLIB tests
2b5f929 (-91)Matthias KrackSPGLIB 1.16.2 -> 2.3.1
aa4adac (-92)OKcorrect: 4192 / 4192; 24minHans PabstDBM: introduced OpenCL support (#3321)
b59d163 (-93)OKcorrect: 4192 / 4192; 24minHans PabstLegacy build_dbcsr cleanup (#3319)
ae6dcbd (-94)OKcorrect: 4192 / 4192; 25minJuerg HutterTDDFT State Following (#3320)
14aa9ca (-95)OKcorrect: 4192 / 4192; 24minAlfio LazzaroUpdate DBCSR
4b070db (-96)OKcorrect: 4192 / 4192; 24minHans PabstOffload: support OpenCL
5f6c7e9 (-97)OKcorrect: 4192 / 4192; 25minMatthias KrackTiled-MM v2.2 -> v2.3
cebb65e (-98)OKcorrect: 4192 / 4192; 25minMatthias KrackOpenBLAS 0.3.25 -> 0.3.26
5975982 (-99)OKcorrect: 4192 / 4192; 25minMatthias KrackUpdate arch file (disentangle spla and sirius build)
21952e7 (-100)Matthias KrackUpdate arch file (disentangle spla and sirius build)
52048db (-101)Matthias KrackUpdate arch file (disentangle spla and sirius build)
9f42ed8 (-102)Matthias KrackUpdate arch file (disentangle spla and sirius build)
13b5917 (-103)Matthias KrackUpdate arch file (disentangle spla and sirius build)
ded7274 (-104)OKcorrect: 4185 / 4185; 10minHans PabstDBM: introduced command line options for miniapp and adjusted some code format
990486a (-105)OKcorrect: 4185 / 4185; 10minOle SchüttFix deadlock in build_core_ppnl
2814a74 (-106)OKcorrect: 4185 / 4185; 10minOle SchüttBSE: Fix conventions
183cd10 (-107)OKcorrect: 4185 / 4185; 10minOle SchüttDisable ELPA for tests/QS/regtest-almo-2/ion-pair.inp
6a30819 (-108)FAILEDcorrect: 4184 / 4185; failed: 1; 12minMax GramlBethe Salpeter equation for molecules (#3308)
cdee4f2 (-109)OKcorrect: 4183 / 4183; 11minMatthias KrackInclude SpLA lib explicitly
8976884 (-110)FAILEDcorrect: 4182 / 4183; failed: 1; 13minJuerg HutterRemove auto basis option for ADMM (#3307)
2204749 (-111)FAILEDcorrect: 4182 / 4183; failed: 1; 13minmarcellabug fix in reading a repeated input keyword (#3304)
dca71f4 (-112)OKcorrect: 4183 / 4183; 11minJuerg HutterImprove TDDFPT output for MD and state following (#3302)
0833382 (-113)FAILEDcorrect: 4182 / 4183; failed: 1; 13minmarcellaprojection on reference in RTP (#3298)
dd7ddc2 (-114)FAILEDcorrect: 4182 / 4183; failed: 1; 13minJuerg HutterBug fix tapering function for HFX LR (#3300)
8b9dca2 (-115)FAILEDcorrect: 4182 / 4183; failed: 1; 13minAndre Borrforsfixed typo in density print key
9dbc35b (-116)FAILEDcorrect: 4182 / 4183; failed: 1; 13minBelizSertcanoption to change the unit of HFXLR cutoff radius (#3295)
38a20dc (-117)FAILEDcorrect: 4182 / 4183; failed: 1; 12minOle SchüttRename reference Graml2023 to Graml2024
7c94dfa (-118)André Nyberg Borrforsrestructure E_DENSITY_CUBE printing procedure and default behavior (#3289)
5d0137b (-119)FAILEDcorrect: 4180 / 4181; failed: 1; 13minHans PabstFixed some typos in code comments and abort messages
17b9f55 (-120)Hans PabstMake use of SIMD directives
b664c11 (-121)FAILEDcorrect: 4180 / 4181; failed: 1; 13minHans PabstVarious smaller fixes or improvements
39d9274 (-122)JWilhelmupdate reference Graml2023
de63a46 (-123)JWilhelmAdjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points
622040b (-124)JWilhelmuse k <-> -k symmetry to reduce k-points for GW DOS and LDOS
b765ff6 (-125)FAILEDcorrect: 4180 / 4181; failed: 1; 13minHans PabstAvoid invariant hash-calculation.
904d571 (-126)FAILEDcorrect: 4180 / 4181; failed: 1; 13minJuerg HutterPrimitives for MinBas expansion can be set in input (#3288)
45cb7bc (-127)FAILEDcorrect: 4180 / 4181; failed: 1; 13minAndre Borrforsadd option to ignore core charge when printing density cube
613b517 (-128)FAILEDcorrect: 4180 / 4181; failed: 1; 13minOle SchüttManual: Update description of xc section
39e565f (-129)FAILEDcorrect: 4180 / 4181; failed: 1; 13minOle SchüttManual: Set TOC maxdepth=2 in subfolder indexes
a608be7 (-130)Ole SchüttStabilize tests/QS/regtest-almo-2/ion-pair.inp
1242c8f (-131)Ole SchüttIncrease ScaLAPACK default block size to 64
5417965 (-132)OKcorrect: 4181 / 4181; 10minOle SchüttFist: Fix segfault for systems without dihedrals
0f47048 (-133)OKcorrect: 4180 / 4180; 10minOle SchüttManual: Create folder for Optical Spectroscopy
143fc55 (-134)OKcorrect: 4180 / 4180; 10minOle Schütt Manual: Create folder for Hartree-Fock Exchange
4c9fa10 (-135)OKcorrect: 4180 / 4180; 11minOle SchüttManual: Add placeholder page for Delta SCF method
5fc55b2 (-136)Ole SchüttManual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton)
88f4f8a (-137)Ole SchüttManual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton)
091ac2d (-138)Ole SchüttManual: Create folder for X-Ray Spectroscopy
9fa292d (-139)OKcorrect: 4180 / 4180; 10minJuerg HutterStop calculation if nl-vdW functionals are requested for Energy Correction (#3278)
47690d8 (-140)OKcorrect: 4180 / 4180; 10minJuerg HutterUncontracted basis option for HFXSR (#3276)
d3f223a (-141)OKcorrect: 4179 / 4179; 11minMatthias Krackcp2k -> cp2k_shell
3c67c05 (-142)Matthias KrackNew ASE config file syntax and default name
5657867 (-143)OKcorrect: 4179 / 4179; 11minJuerg HutterTDA Kernel methods (#3273)
7d0f9bf (-144)OKcorrect: 4177 / 4177; 10minRocco MeliUse computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270)
41a4030 (-145)OKcorrect: 4177 / 4177; 11minFrederick SteinFix conventions (#3272)
728ff8f (-146)OKcorrect: 4177 / 4177; 10minMatthias KrackLine length shortened
ac3fa93 (-147)Matthias KrackCode simplified and hint added
7eeddba (-148)OKcorrect: 4177 / 4177; 11minFrederick SteinFix branches to calculate dot products of grids
aae5287 (-149)Frederick SteinConvert implicit type conversions to explicit ones Prevents bugs with the Intel compiler on several threads
c91d761 (-150)Frederick SteinMake poisson solver more flexible regarding auxiliary densities similar to what was already available
89c9722 (-151)Frederick SteinFix GPU build
7da0ce1 (-152)Frederick SteinRemove pw_transfer in favor of an interface
5b5dd0e (-153)Frederick SteinRemove REALSPACE and RECIPROCALSPACE
3ee6439 (-154)Frederick SteinRemove REALDATA3D
383c4fa (-155)Frederick SteinConvert all C1D grids
8bd29a5 (-156)Frederick SteinRedirect intermediate routines to the new ones, Convert R1D and C3D entirely
29fe219 (-157)Frederick SteinAdd new pw types, adjust different interfaces
9ca7d5e (-158)OKcorrect: 4177 / 4177; 11minCristian LeAdd Fedora packaging via packit
ac0226e (-159)OKcorrect: 4177 / 4177; 11minJuerg HutterGe-At MOLOPT UZH basis sets update (#3266)
e2c8b65 (-160)OKcorrect: 4177 / 4177; 11minMathieu Taillefumier[SIRIUS] fix invalid memory access
99544d1 (-161)OKcorrect: 4177 / 4177; 11minJuerg HutterCurrent (#3264)
38c209c (-162)OKcorrect: 4177 / 4177; 10minJuerg HutterUpdate README.md
14e4311 (-163)OKcorrect: 4177 / 4177; 10minAndre Borrforsadded print key for RTP/EMD energy components
5b318d8 (-164)Taillefumier MathieuFix uninitialized variable (#3261)
26e5994 (-165)OKcorrect: 4177 / 4177; 11minMatthias KrackFix arch file (add HDF5 explicitly)
577b676 (-166)OKcorrect: 4177 / 4177; 10minMatthias KrackRevert #3247
224389f (-167)OKcorrect: 4177 / 4177; 11minMatthias KrackAdapt tolerances for testing
0f1b82f (-168)OKcorrect: 4177 / 4177; 11minRocco Melifix cmake relwithdebinfo build
94016fe (-169)OKcorrect: 4177 / 4177; 10minOle SchüttManual: Add links to RI-HFX page
8dc197e (-170)FAILEDcorrect: 4176 / 4177; wrong: 1; 10minOle SchüttDocker: Fix i-PI test
a1add34 (-171)OKcorrect: 4177 / 4177; 10minMatthias KrackAccelerate slow tests; add debug tags in output
3fb1386 (-172)OKcorrect: 4177 / 4177; 10minMatthias KrackInclude DeePMD into testing
1aa3ad7 (-173)OKcorrect: 4177 / 4177; 11minMatthias KrackDrop testing of Sirius on Piz Daint (daint-gpu)
8d2419c (-174)OKcorrect: 4177 / 4177; 10minOle SchüttMPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug
b8aa4e1 (-175)OKcorrect: 4177 / 4177; 10minabussyLow-scaling post-HF documentation
f924fb4 (-176)abussyFix minor RI-HFX forces bug
aa911b9 (-177)OKcorrect: 4177 / 4177; 10minJuerg HutterEnable density matrix and KS matrix output in DFTB/xTB (#3240)
0e1ed63 (-178)OKcorrect: 4177 / 4177; 14minMatthias KrackUpdate reference values
f016af2 (-179)Matthias KrackDo not change occupied MOs before printout
d90c47c (-180)FAILEDcorrect: 4175 / 4177; wrong: 2; 11minabussyRI-HFX (incl. k-points) docs/tuto
d6c1e18 (-181)FAILEDcorrect: 4175 / 4177; wrong: 2; 11minrobinzybupdate CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition
3754164 (-182)FAILEDcorrect: 4174 / 4177; wrong: 3; 10minMatthias KrackAdapt tolerance
bfded9a (-183)FAILEDcorrect: 4175 / 4177; wrong: 2; 10minOle SchüttToolchain: Add leak suppression for DeePMD
22538ec (-184)FAILEDcorrect: 4175 / 4177; wrong: 2; 10minMatthias KrackPrint virtual orbital information with OT only after SCF convergence
d9ee689 (-185)FAILEDcorrect: 4175 / 4177; wrong: 2; 16minabussyTDDFPT forces regtest update
0907a84 (-186)FAILEDcorrect: 4175 / 4177; wrong: 2; 10minMatthias KrackUpdate reference values
3e3e97b (-187)Matthias KrackFix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT)
d6703fd (-188)OKcorrect: 4177 / 4177; 10minabussyTighten TDDFPT force regtest input params
8394fc1 (-189)FAILEDcorrect: 4176 / 4177; wrong: 1; 10minabussyUpdated ref values for HFX response forces
1f648ed (-190)Hsiaoyi Tsaifix overlap derivatives (#3225)
a32efcc (-191)FAILEDcorrect: 4176 / 4177; wrong: 1; 11minJuerg HutterUpdate regtests (#3226)
bde1f30 (-192)abussyClarify RI-HFXk input
e1e5a3e (-193)FAILEDcorrect: 4172 / 4177; wrong: 5; 10minMatthias KrackApply default indentation
6b6e172 (-194)Matthias KrackRevise file extensions, use template as test input
f76adae (-195)FAILEDcorrect: 4172 / 4176; wrong: 4; 10minMatthias KrackIndent @-directives and set them upercase
233cc04 (-196)FAILEDcorrect: 4171 / 4176; wrong: 5; 11minJuerg HutterBug fix screening in hfx_derivatives (#3221)
54edd9b (-197)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate arch files for SIRIUS 7.5.2
dcfa1d5 (-198)OKcorrect: 4176 / 4176; 11minMatthias KrackAdd test inputs for common 3-site water models
3b6314e (-199)Matthias KrackIntroduce @FFTYPE directive
141400e (-200)Matthias KrackRename folder data/Fist to data/forcefield_section
37739df (-201)OKcorrect: 4172 / 4172; 10minFrederick SteinUpdate OpenMPI (#3216)
6e730ce (-202)Taillefumier MathieuPWDFT: Print the band gap and total energy
75a566c (-203)OKcorrect: 4172 / 4172; 10minOle SchüttManual: Add more links to placeholder pages
60be3d2 (-204)Ole SchüttManual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze)
e4dcdfe (-205)Ole SchüttManual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong)
34a199b (-206)Ole SchüttManual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong)
7b8daa9 (-207)Ole SchüttManual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy)
df7e584 (-208)OKcorrect: 4172 / 4172; 11minOrion PoplawskiAllow setting CP2K_DATA_DIR
1f31a16 (-209)OKcorrect: 4172 / 4172; 11mindependabot[bot]precommit: Bump jinja2 from 3.1.2 to 3.1.3
45e4a22 (-210)Futaki HadukiManual: Add DeePMD-kit documentation
d73a108 (-211)OKcorrect: 4172 / 4172; 10minMatthias KrackHighlight section and keyword names with hyphens too
48d3695 (-212)OKcorrect: 4172 / 4172; 10minabussyECP nuclear gradients
644f5a7 (-213)OKcorrect: 4169 / 4169; 10minSergey ChulkovExternal potential: Do not re-parse potential function at each grid-point
8485e0d (-214)OKcorrect: 4169 / 4169; 10minJan-Robert VogtTDDFT+SOC: Fix oscillator strength within length and velocity representation
9220113 (-215)OKcorrect: 4169 / 4169; 10minOle SchüttManual: Prepare for new GW / BSE page
9e76ba5 (-216)OKcorrect: 4169 / 4169; 10minOle SchüttDocker: Disable DeePMD for ARM64 test
96ef312 (-217)Ole SchüttSlight refactoring of deepmd_wrapper.F
e2aab9b (-218)Ole SchüttDocker: Use Python virtual env for ASE test
c5db040 (-219)abussyEnable compilation without deepmd (unused arguments)
38b08aa (-220)OKcorrect: 4169 / 4169; 10minJuerg HutterBug fix for parallel runs: state following with ADDED_MOS (#3199)
969d126 (-221)Futaki HadukiAdd support for DeePMD
0904149 (-222)OKcorrect: 4169 / 4169; 10minOle SchüttIncrease development version after 2024.1 release
b4a17a5 (-223)OKcorrect: 4169 / 4169; 11minOle Schüttupdate to 2024
c078969 (-224)OKcorrect: 4169 / 4169; 10minOle SchüttManual: Touch up page names and titles
8a6106c (-225)Ole SchüttAdd missing initializer to post_scf_bandstructure_type
da658c2 (-226)OKcorrect: 4169 / 4169; 10minOle SchüttDocker: Add workaround for pika thread binding
94ac44b (-227)Ole SchüttRegtesting: Use --bind-to none by default
bf6c9a4 (-228)OKcorrect: 4169 / 4169; 10minJan WilhelmPrint LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction)
ad61d0f (-229)OKcorrect: 4169 / 4169; 11minMatthias KrackUpdate benchmark input (suppress abort)
d8a4189 (-230)OKcorrect: 4169 / 4169; 10minRocco MeliDocker: Speedup Spack build
afdde75 (-231)Rocco Melicleanup old spack dockerfiles
fdb0e7a (-232)OKcorrect: 4169 / 4169; 10minabussyClearer ECP gradient abort messages
7123f6c (-233)OKcorrect: 4169 / 4169; 11minMatthias KrackOpenBLAS 0.3.24 -> 0.3.25
5e85b02 (-234)OKcorrect: 4169 / 4169; 10minMatthias KrackCMake 3.27.6 -> 3.28.1
9dc6857 (-235)OKcorrect: 4169 / 4169; 10minOle SchüttAdd 2b6ea5 to .git-blame-ignore-revs
7614ada (-236)OKcorrect: 4169 / 4169; 10minabussyFix simplified ADMM input
2b6ea54 (-237)OKcorrect: 4169 / 4169; 10minOle SchüttFormat all input files
fafc004 (-238)Ole Schüttprecommit: Add input file formatter
1523242 (-239)Ole SchüttRemove/Rename/Tweak spurious input files
f30fb4d (-240)Ole SchüttRemove abandoned Spack files
6ed950b (-241)OKcorrect: 4169 / 4169; 10minRocco MeliAdd experimental support for DLA-Future eigensolver
6157caa (-242)OKcorrect: 4169 / 4169; 10minMatthias KrackRecover original warning text and add hint to abort text
acfada4 (-243)Matthias KrackPrint only a warning on SCF convergence failure when the run is terminated by an external request
4955cfc (-244)OKcorrect: 4169 / 4169; 11minabussyPut libgrpp calls in OMP CRITICAL
0dfeee1 (-245)FAILEDcorrect: 4168 / 4169; failed: 1; 11minOle SchüttDrop support for NDEBUG
49d8227 (-246)OKcorrect: 4169 / 4169; 14minTaillefumier MathieuOffload: Add support for MI300 and unified memory
9ae2c5d (-247)OKcorrect: 4169 / 4169; 10minMatthias KrackSwitch to latest LIBGRPP version
c75b508 (-248)OKcorrect: 4169 / 4169; 11minMatthias KrackIgnore SCF convergence failure for H2O benchmark
459954f (-249)Matthias KrackFormat Quickstep H2O benchmark input files
c6730e7 (-250)OKcorrect: 4169 / 4169; 10minMatthias KrackFix toolchain rebuild of libgrpp
53bf319 (-251)FAILEDCompilation failedMatthias KrackUpdate Piz Daint arch files (add libgrpp)
939f964 (-252)FAILEDCompilation failedFrederick SteinQMMM: Fix typos (#3166)
d9b93e4 (-253)abussyFix libgrpp coding convention dashboard
c39adb1 (-254)OKcorrect: 4169 / 4169; 10minAndre Borrforssmall fix to printing E_DENSITY_CUBE%TOTAL_DENSITY
cddf796 (-255)OKcorrect: 4169 / 4169; 10minMatthias KrackUpdate vim syntax file: include all alias names for keywords
d0d3542 (-256)OKcorrect: 4169 / 4169; 10minMatthias KrackUpdate Darwin arch files (add libgrpp)
7d8e3fb (-257)OKcorrect: 4169 / 4169; 10minOle SchüttMC: Make code less depend on the order of input sections
472c987 (-258)OKcorrect: 4169 / 4169; 11minMatthias KrackUpdate vim syntax file generation
47e8414 (-259)OKcorrect: 4169 / 4169; 10minOle SchüttDocker: Copy logs into artifacts after failure
530e040 (-260)OKcorrect: 4169 / 4169; 10minabussyMinor cosmetic changes
9f05a6a (-261)OKcorrect: 4169 / 4169; 10minMatthias KrackUpdate arch files: add libgrpp
f1c1858 (-262)OKcorrect: 4166 / 4166; 11minMatthias KrackExclude libgrpp from gcc8 test
b7f057d (-263)OKcorrect: 4166 / 4166; 10minMatthias KrackIgnore SCF convergence for the new ECP test inputs
5725017 (-264)Matthias KrackRelax SCF convergence threshold
6292a7e (-265)OKcorrect: 4166 / 4166; 10minMatthias KrackUse the same EPS_SCF for inner and outer SCF loop
eb79250 (-266)Matthias KrackFix remaining issues missing in patch file
e430776 (-267)Matthias KrackAbort run by default on SCF convergence failure
2b286a5 (-268)OKcorrect: 4167 / 4167; 10minabussyEnabling calculations with ECPs (libgrpp library)
03c4f52 (-269)OKcorrect: 4167 / 4167; 10minOle SchüttManual: Migrate howto:gemc from wiki
dfb5a55 (-270)Ole SchüttManual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan)
91d9325 (-271)Ole SchüttManual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn)
f1c8d85 (-272)Ole SchüttManual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn)
2c6bf11 (-273)Ole SchüttManual: Migrate howto:md from wiki
052fbbe (-274)Ole SchüttManual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze)
cf4b0cc (-275)Ole SchüttManual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey)
9ae14ba (-276)Ole SchüttManual: Add dummy page for QM/MM with Gromacs
66b6900 (-277)Ole SchüttManual: Add dummy page for NNP
668feff (-278)OKcorrect: 4167 / 4167; 10minOle SchüttManual: Add sub-directories to methods section
85135fe (-279)OKcorrect: 4167 / 4167; 10minOle SchüttDocker: Install dependencies for CMake test via Spack
f5d7817 (-280)OKcorrect: 4167 / 4167; 10minJuerg HutterEnergy decomposition:wq (#3146)
b263019 (-281)OKcorrect: 4166 / 4166; 10minJuerg HutterAdd time and function value output to IBO localization (#3142)
9aa0083 (-282)Ole SchüttManual: Add keyword mentions
5a98848 (-283)Ole SchüttRemove dependency on single-precision DBCSR matrices
05a2402 (-284)Juerg HutterBug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141)
ddec052 (-285)OKcorrect: 4164 / 4164; 10minOle SchüttAdjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp
845a3ae (-286)OKcorrect: 4164 / 4164; 10minJuerg HutterInitial guess: skip atomic calculation for ghost atoms (#3136)
443e0b3 (-287)OKcorrect: 4164 / 4164; 10minOle SchüttDocker: Workaround Intel's expired key
6a339c0 (-288)OKcorrect: 4164 / 4164; 10minOle SchüttManual: Add default unit to keywords
d00e628 (-289)Ole SchüttManual: Fix code blocks
70cdbe9 (-290)OKcorrect: 4164 / 4164; 10minJan Wilhelmperiodic G0W0+SOC also for open-shell
0b3f9b5 (-291)OKcorrect: 4163 / 4163; 10minJuerg HutterFix Convention Violations (#3133)
bbd14a5 (-292)OKcorrect: 4163 / 4163; 10minJuerg HutterSGP Potential refactoring (#3129)
8529b7e (-293)OKcorrect: 4163 / 4163; 10minOle SchüttDBM: Avoid calling dgemm on zero-sized blocks
5966127 (-294)Jan Wilhelmopen-shell periodic GW (#3125)
71ab6ed (-295)OKcorrect: 4161 / 4161; 10minOle Schüttprecommit: Fix Python 3.6 incompatibility
662b2c6 (-296)OKcorrect: 4161 / 4161; 10minJuerg HutterRemove debug code and CONTIGUOUS argument, update regtests (#3124)
183bfa0 (-297)OKcorrect: 4161 / 4161; 10minRocco MeliExplicitly initialize HIP/CUDA before MPI
65a7a05 (-298)OKcorrect: 4161 / 4161; 10minOle SchüttManual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci)
51cc14e (-299)Ole Schütt Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn)
602c0e3 (-300)Ole Schütt Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt)
79ab519 (-301)Ole SchüttManual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm)
641be0a (-302)Ole SchüttManual: Migrate howto:mp2 from wiki
4bf4354 (-303)Ole SchüttManula: Add precommit check for biblio refs
42e37ad (-304)Ole SchüttManual: Fix equation in cdft page
c3608e6 (-305)Juerg Hutter2nd/3rd functional derivatives for TDDFT forces: (#3122)
39fc2fe (-306)OKcorrect: 4161 / 4161; 10minOle SchüttManual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg)
3968f4c (-307)Ole SchüttManual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze)
5bd7b2d (-308)Ole SchüttManual: Enable some more MySt extensions
e1b64ec (-309)OKcorrect: 4161 / 4161; 10minJuerg HutterADMM: input(short cuts) and output(write info to output) (#3118)
79e6028 (-310)OKcorrect: 4156 / 4156; 10minIlya FedorovAdd regtests for ROKS: MO_CUBES & LOCALIZE WANNIER
102fcf3 (-311)Ilya FedorovFix hardwired unit numbers
463e7a9 (-312)Ilya FedorovFix another auto-format error
4de6411 (-313)Ilya FedorovFixed several formatting errors
9d884ae (-314)Ilya FedorovFix Wannier localization when using LOW SPIN ROKS.
225305a (-315)OKcorrect: 4154 / 4154; 14minJuerg HutterBug fix Mixed GPW/GAPW TDDFPT forces (#3116)
9e23118 (-316)OKcorrect: 4154 / 4154; 11minRocco MeliFix FFTW3 from MKL usage
77c1cb7 (-317)OKcorrect: 4154 / 4154; 10minJuerg HutterTDDFPT GAPW forces: fix erroneous change (#3114)
eb5c80b (-318)OKcorrect: 4153 / 4153; 10minJuerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3112)
8cac2ee (-319)OKcorrect: 4153 / 4153; 10minMatthias KrackRelocate check to make it independent of the chosen print level
c074904 (-320)OKcorrect: 4153 / 4153; 10minJuerg HutterTDDFPT forces for mixed GAPW/GPW (#3110)
4431302 (-321)OKcorrect: 4150 / 4150; 10minOle Schüttprecommit: Wrap Markdown lines after 100 characters
090ed75 (-322)Ole Schüttprecommit: Add mdformat-myst and upgrade package
e3caab9 (-323)OKcorrect: 4150 / 4150; 10minOle Schüttprecommit: Fix Dockerfile
bfa4778 (-324)OKcorrect: 4150 / 4150; 10minFrederick SteinPW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106)
1df1199 (-325)OKcorrect: 4150 / 4150; 10minFrederick SteinPW: Remove module pw/fast in favor of more generic copy routines (#3105)
ac71c10 (-326)OKcorrect: 4150 / 4150; 10minMatthias KrackBuild plumed with all modules by default
14576fc (-327)OKcorrect: 4150 / 4150; 10minBelizSertcancreate TDDFPT%LINRES section (#3101)
2f34a03 (-328)Juerg HutterAnother update of BASIS_MOLOPT_LnPP2 (#3102)
164be73 (-329)OKcorrect: 4150 / 4150; 10minJuerg HutterCorrect LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100)
44ddd71 (-330)OKcorrect: 4150 / 4150; 10minabussyKP-RI-HFX| minor communication optimization for large systems
c510cb5 (-331)OKcorrect: 4150 / 4150; 16minMatthias KrackUpdate dashboard
a01af14 (-332)OKcorrect: 4150 / 4150; 10minMatthias KrackRemove space after flag
b4f1a25 (-333)Matthias KrackUse legacy sed symtax and add library
5c4232f (-334)Matthias KrackSwitch test from MPICH to OpenMPI
1e070e5 (-335)OKcorrect: 4150 / 4150; 10minJuerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3094)
f7981f7 (-336)OKcorrect: 4150 / 4150; 11minMatthias KrackRemove SINGLE_PRECISION_MATRICES keyword
aecd330 (-337)OKcorrect: 4158 / 4158; 11minFrederick SteinMPI: Specify imported routines and constants with MPI_F08
635f2d5 (-338)Frederick SteinMPI: Add wrapper to MPI_Comm_Get_Attr
1eb99f0 (-339)OKcorrect: 4158 / 4158; 11mintsaihsiaoyifix SIRIUS scripts for different sed on Darwin
ac343fd (-340)OKcorrect: 4158 / 4158; 11minOle SchüttFix parsing of atom sites from CIF files
a1ef185 (-341)Rocco MeliAdd short intro to Spack to documentation
15d0661 (-342)OKcorrect: 4155 / 4155; 10minOrion PoplawskiAllow setting CMAKE_INSTALL_Fortran_MODULES
ab8d590 (-343)OKcorrect: 4155 / 4155; 10minOle Schüttprecommit: Use Python venv
f866722 (-344)Ole SchüttFix Python 3.12 warnings
ecebeaa (-345)OKcorrect: 4155 / 4155; 10minOle SchüttAdjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp
2746553 (-346)FAILEDcorrect: 4154 / 4155; wrong: 1; 11minOle SchüttDocker: Remove old prod files
86d4301 (-347)Ole SchüttDocker: Add CI-trigger for docs
667ecb8 (-348)OKcorrect: 4155 / 4155; 11minGuillaume Le BretonVG for EMD
b95f545 (-349)Frederick SteinActive space: Implement ERI calculation using half-transformed integrals (#3082)
4b4a740 (-350)OKcorrect: 4136 / 4136; 11minMatthias KrackProduction docker files moved to new repository https://github.com/cp2k/cp2k-containers
2e9ae7a (-351)OKcorrect: 4136 / 4136; 11minTaillefumier MathieuDocker files for spack stack
c03a135 (-352)OKcorrect: 4136 / 4136; 11minOle SchüttManual: Add special treatment for XC_FUNCTIONAL sections
73d5172 (-353)Ole SchüttManual: Remove doctrees and sources from artifacts
f4ae0b7 (-354)OKcorrect: 4136 / 4136; 11minOrion PoplawskiAllow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name
61cc8ba (-355)OKcorrect: 4136 / 4136; 10minRocco MeliAllow usage of wrapper script when running regression tests with MPI
b3b72e1 (-356)OKcorrect: 4136 / 4136; 10minJan WilhelmLatex formulae in input description, remove 2 keywords
b1e573e (-357)OKcorrect: 4136 / 4136; 10mindependabot[bot]Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit
ed1be9b (-358)OKcorrect: 4136 / 4136; 11minOle SchüttManual: Fix formatting of links
25c905a (-359)Ole SchüttManual: Fix github links for section descriptions
8b7388f (-360)Ole SchüttManual: Preserve timestamp of unchanged files
3302655 (-361)OKcorrect: 4136 / 4136; 10minTaillefumier MathieuUse MKL implementation of fftw3 by default when mkl is found
01090eb (-362)OKcorrect: 4136 / 4136; 11minRocco MeliFix documentation for ELPA_FORCE_REDISTRIBUTE
9df73a8 (-363)OKcorrect: 4136 / 4136; 10minRocco MeliFix CMake test command message
03ec598 (-364)OKcorrect: 4136 / 4136; 11minOle SchuettDocker: Add trigger_path to cmake target
aa8cc80 (-365)OKcorrect: 4136 / 4136; 10minOle SchüttDocker: Add regtests to CMake test
b85a701 (-366)OKcorrect: 4136 / 4136; 10minRocco MeliFix MPI_F08 in CMake
d66e3bd (-367)OKcorrect: 4136 / 4136; 10minOle SchüttManual: Convert HTML tags to Markdown
8fbc8e1 (-368)Ole SchüttManual: Fix formatting of code blocks
9a01632 (-369)Ole SchüttManual: Enable MathJax
4e51c62 (-370)Ole SchüttManual: Remove html_entity_table and switch to UTF-8 encoding
73d2c19 (-371)OKcorrect: 4136 / 4136; 11minMatthias KrackFix docs
f6f3144 (-372)OKcorrect: 4136 / 4136; 10minMatthias KrackStabilise MD extrapolation tests 4 and 7
a7a5de3 (-373)OKcorrect: 4136 / 4136; 10minMatthias KrackAdd description for CUDA
a3a2b52 (-374)OKcorrect: 4136 / 4136; 11minMatthias KrackUpdate README.md
1a41a8b (-375)OKcorrect: 4136 / 4136; 11minMatthias KrackAdd cross-links
520b3d2 (-376)Matthias KrackRemove apptainer script from check list
03e5f03 (-377)Matthias KrackUpdate README.md
ea9cb3f (-378)Matthias KrackDrop apptainer definition files
5be5e38 (-379)Matthias KrackUpdate README.md
c6c6fae (-380)Ole SchuettAdd two more commits to .git-blame-ignore-revs
9ea6229 (-381)Rocco MeliCreate .git-blame-ignore-revs
25e21fa (-382)Taillefumier Mathieu[cmake] fix issues when cp2k is build with spack
f45a645 (-383)OKcorrect: 4136 / 4136; 10minJan Wilhelmnew file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052)
305ec33 (-384)OKcorrect: 4136 / 4136; 10minMatthias KrackFilter invalid combinations
d53834f (-385)OKcorrect: 4136 / 4136; 11minabussyKP-RI-HFX| minor bug fix
715739a (-386)OKcorrect: 4136 / 4136; 12minhforbertHelium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043)
54ae6c8 (-387)OKcorrect: 4135 / 4135; 10minMatthias KrackFix line break
fa3fd87 (-388)Matthias KrackProduction docker files using CUDA and Intel
60a40e8 (-389)OKcorrect: 4135 / 4135; 10minBelizSertcanLinres: Add solver convergence warning
152c9a1 (-390)JWilhelmfix: test G0W0 gap instead of DFT gap
34a6a20 (-391)JWilhelmlow-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step
80abb51 (-392)JWilhelmremove regtest on restart which is not supported any more
6b94574 (-393)OKcorrect: 4134 / 4134; 13minJuerg HutterIBO localization update, bug fix in fm lapack routines (#3042)
d5cf19b (-394)OKcorrect: 4133 / 4133; 10minFrederick SteinAccelerate calculation of ERIs for active space calculations (#3040)
cd93926 (-395)OKcorrect: 4133 / 4133; 11minMatthias KrackRemove redundant package from list
0735bf4 (-396)OKcorrect: 4133 / 4133; 10minJuerg HutterBug fix for TDDFT Triplet states with libxc functionals (#3032)
5db0f86 (-397)OKcorrect: 4133 / 4133; 10minabussySpecify units in HFX%INTERACTION_POTENTIAL input
737e746 (-398)OKcorrect: 4133 / 4133; 10minOle SchuettRTP: Fix line truncation
a449e67 (-399)OKcorrect: 4133 / 4133; 10minMatthias KrackFix quotes; install OpenMPI
d9436a0 (-400)Matthias KrackGenerate also production docker files for Intel
6a02f61 (-401)OKcorrect: 4133 / 4133; 11minglb96fixing the core H for EMD
188e445 (-402)Guillaume Le BretonProjection for EMD
27cc8e4 (-403)OKcorrect: 4132 / 4132; 11minMatthias KrackAdd missing package
53a226a (-404)OKcorrect: 4132 / 4132; 10minMatthias KrackUpdate arch file
689583f (-405)Matthias KrackUse FFTW libary from homebrew
19fdd64 (-406)OKcorrect: 4132 / 4132; 10minabussyFix Dashboard (PSI, Merlin)
1de2ab9 (-407)FAILEDCompilation failedabussyRI-HFX| Some optimization
9a6ee7d (-408)OKcorrect: 4132 / 4132; 10minMatthias KrackUpdate Darwin arch files
bc0d893 (-409)OKcorrect: 4132 / 4132; 11minJuerg HutterED: updates (#3022)
1e516df (-410)OKcorrect: 4129 / 4129; 10minabussyKP-RI-HFX| More optimization
5b73edf (-411)OKcorrect: 4129 / 4129; 10minMatthias KrackTry update HDF5 1.12.0 -> 1.14.2
21eaee0 (-412)OKcorrect: 4129 / 4129; 11minJuerg HutterBug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018)
cc008e2 (-413)OKcorrect: 4129 / 4129; 11minOle SchüttDocker: Upgrade to Mypy 1.5.1
b0315a0 (-414)Ole SchüttDashboard: Fix type annotations
7c90856 (-415)OKcorrect: 4129 / 4129; 10minOle SchuettAdd precommit check for spaces in multi-line strings
baebecf (-416)OKcorrect: 4129 / 4129; 11minJWilhelmremove gw_types.F which is not needed any more
3c55af5 (-417)OKcorrect: 4129 / 4129; 10minJuerg HutterBug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012)
fb5fecc (-418)OKcorrect: 4129 / 4129; 10minJuerg HutterTDDFPT GAPW (#3011)
fc165b5 (-419)OKcorrect: 4129 / 4129; 11minTaillefumier Mathieu[cmake] More modern ways to use cmake (partially)
e4f5572 (-420)OKcorrect: 4129 / 4129; 11minglb96Update WFN_MIX and RTP
263bc55 (-421)Matthias KrackConsider move of do_regtest.py for master
04dd428 (-422)Ole SchüttMove do_regtest.py into tests dir
c94756d (-423)OKcorrect: 4125 / 4125; 10minabussyKP-RI-HFX| Minor performance optimization
ec59616 (-424)OKcorrect: 4125 / 4125; 10minBelizSertcanHFX warning for KS sparsity (#3006)
2bd8311 (-425)OKcorrect: 4125 / 4125; 10minJan WilhelmAdd initializers to post_scf_bandstructure_types.F
dfc5650 (-426)OKcorrect: 4125 / 4125; 10minMatthias KrackGCC 13.1.0 -> 13.2.0
8e56853 (-427)OKcorrect: 4125 / 4125; 10minBeliz SertcanWarning message for shortcut and explicit XC functional usage (#3001)
15eace7 (-428)Matthias KrackCMake 3.26.3 -> 3.27.6
37c1559 (-429)OKcorrect: 4125 / 4125; 11minMatthias KrackUpdate arch files
6a2264c (-430)OKcorrect: 4125 / 4125; 10minJan Wilhelmhigh-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC
6636911 (-431)OKcorrect: 4121 / 4121; 10minOle SchüttDocker: Make ASE test temp files available as artifacts
e26bbca (-432)OKcorrect: 4121 / 4121; 10minabussyRI-HFX for K-points (with gradients and ADMM)
aacccca (-433)OKcorrect: 4096 / 4096; 10minOle SchüttDBM: Fix support for zero sized blocks
00bd377 (-434)OKcorrect: 4094 / 4094; 10minMatthias KrackTry an increase of NUM_THREADS: 64 -> 128
b6ff973 (-435)Matthias KrackOpenBLAS 0.3.23 -> 0.3.24
7e52d8f (-436)OKcorrect: 4094 / 4094; 10minMatthias KrackPLUMED 2.8.2 -> 2.9.0
b3b5e33 (-437)Orion PoplawskiHonor initial CMAKE_Fortran_FLAGS/FFLAGS
92e6ae6 (-438)OKcorrect: 4094 / 4094; 10minFrederick SteinFix initialization issue with GCC8 and GCC9.3 (#2988)
0473348 (-439)OKcorrect: 4094 / 4094; 10minOle SchüttDocs: Add Github links
1e16acf (-440)Ole SchüttDocs: Outline methods section
40996b0 (-441)Ole SchüttDocs: Migrate howto:pao-ml from wiki
8e1ea28 (-442)Ole SchüttManual: Add keyword deprecation notices
96b3c5e (-443)Ole SchüttMD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword
113f45f (-444)OKcorrect: 4092 / 4092; 10minMatthias KrackAdd missing initialisations detected by the Intel compiler
a7e2fa4 (-445)FAILEDCompilation failedMatthias KrackFix conventions
e72bf4c (-446)OKcorrect: 4092 / 4092; 10minGuillaume Le BretonDocumentations update and user-friendly prints (#2976)
0770867 (-447)Guillaume Le BretonAdd tests for RTP and especially for VG implementation (#2977)
c980ceb (-448)OKcorrect: 4090 / 4090; 10minFrederick SteinFix TDDFPT restart (#2975)
e428996 (-449)OKcorrect: 4089 / 4089; 13minMatthias KrackFix forces output with REFTRAJ
1f99e25 (-450)OKcorrect: 4089 / 4089; 10minTianxiang WangFix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated
de3ba62 (-451)OKcorrect: 4089 / 4089; 10minFrederick SteinWorkaround missing findloc function if GCC8 is used (#2972)
3bcd6e6 (-452)OKcorrect: 4089 / 4089; 10minMia SchambeckFix crash when using GW without calculating the spec
a72b41a (-453)Matthias KrackSuppress convention
185b7b6 (-454)OKcorrect: 4089 / 4089; 10minOle SchüttDashboard: Add README
1788578 (-455)OKcorrect: 4089 / 4089; 10minglb96Fix occ nbr
b75a783 (-456)OKcorrect: 4089 / 4089; 10minOle SchüttDashboard: Move weekly tests to the bottom
de3948f (-457)OKcorrect: 4089 / 4089; 10minFX CoudertDarwin: libint2 requires -lstdc++ flag (#2966)
5cf5c9b (-458)OKcorrect: 4089 / 4089; 10minMia SchambeckAdd printing of spectral functions in GW codes
edf7f2f (-459)OKcorrect: 4089 / 4089; 10minMatthias KrackAlso log the reading of wfn restart files (#2960)
f67586f (-460)OKcorrect: 4089 / 4089; 10minOle SchüttDocker: Avoid compiling cp2k twice
2e356e7 (-461)Ole SchüttDocker: Fix quoting of TESTOPTS
130ab16 (-462)Dr. Mathieu Taillefumier[fft backend] Fix an error when __MKL=0 but __FFTW3=1.
ad1d17f (-463)OKcorrect: 4089 / 4089; 10minOle SchüttDashboard: Reduce cadence of expensive tests
a647768 (-464)OKcorrect: 4089 / 4089; 10minMatthias KrackFix target CPU for OpenBLAS build on AMD Zen
6aa93c4 (-465)OKcorrect: 4089 / 4089; 10minTaillefumier Mathieu[cmake] Add cmake module for finding the cusolver library
26828f2 (-466)Ole SchüttFist: Add IMPROPERS keyword to CHARMM parser
ebc1004 (-467)Ole SchüttFist: Increase atom type length in missing parameter message
3f47a0c (-468)Matthias KrackFind HDF5 in system paths and prefer static libs (#2954)
c08aeba (-469)OKcorrect: 4089 / 4089; 10minMatthias KrackAdd missing libraries
9ee5af4 (-470)Ole SchüttDocs: Add cross-references for sections
e49da1f (-471)Matthias KrackTurn HDF5 library to a general dependency
967ffb2 (-472)OKcorrect: 4089 / 4089; 10minStefano BattagliaFix compilation errors without HDF5 library (#2947)
0f474a8 (-473)FAILEDCompilation failedMatthias KrackFix replication of Intel compiler flags
0a8eaf6 (-474)FAILEDCompilation failedFrederick SteinUse routines in pw_methods for some standard grid operations (#2939)
cd366a4 (-475)FAILEDCompilation failedStefano BattagliaLong-range quantum computing (WF) in short-range DFT embedding (#2924)
ce4b592 (-476)OKcorrect: 4089 / 4089; 10minMatthias KrackMake functional selection case insensitive
992aa92 (-477)OKcorrect: 4089 / 4089; 10minMatthias KrackFix for Intel compiler (suppress OpenMP for loop)
73942e2 (-478)Matthias KrackFix for Intel compiler (suppress OpenMP for loop)
118b17c (-479)FAILEDcorrect: 4070 / 4089; failed: 19; 10minJuerg HutterGAPW_XC : TDDFT forces (#2940)
069eaf4 (-480)FAILEDcorrect: 4070 / 4089; failed: 19; 10minJuerg HutterGAPW TDDFPT more bug fixes (#2937)
5d7e5d7 (-481)FAILEDcorrect: 4068 / 4087; failed: 19; 10minMatthias KrackFix some INTENT attributes, remove unused variables
48569ea (-482)FAILEDcorrect: 4068 / 4087; failed: 19; 14minMatthias KrackSwitch to latest oneAPI HPC Toolkit version 2023.2.1
77ffc18 (-483)Matthias KrackMove flag for the selected Intel compiler to compiler command
b3253c9 (-484)FAILEDcorrect: 4068 / 4087; failed: 19; 10minMatthias KrackFix brackets (#2935)
1ba8f62 (-485)FAILEDcorrect: 4068 / 4087; failed: 19; 10minJan WilhelmInitialize integers
19cf196 (-486)FAILEDcorrect: 4068 / 4087; failed: 19; 10minJuerg HutterNew Benchmark (small/medium) for different types of functionals (#2934)
e709bc9 (-487)FAILEDcorrect: 4068 / 4087; failed: 19; 10minJuerg HutterGAPW TDDFPT (#2932)
627b89b (-488)FAILEDcorrect: 4066 / 4085; failed: 19; 10minMatthias KrackRun checks for new python script
04160cf (-489)Matthias KrackApply make pretty
331bfea (-490)Matthias KrackExtend docs for docker
92ce83f (-491)Matthias KrackUpdate README.md
666f65e (-492)Matthias KrackAdd docker files for CP2K production containers
5b04093 (-493)FAILEDcorrect: 4066 / 4085; failed: 19; 9minJan WilhelmGW: Add default initializers, remove gw_env_create, and fix double free
5080151 (-494)FAILEDcorrect: 4066 / 4085; failed: 19; 10minMatthias KrackAvoid compiler warning
719a49c (-495)FAILEDcorrect: 4066 / 4085; failed: 19; 10minFrederick SteinRefactor rs and pw grids (#2927)
8ce3b69 (-496)OKcorrect: 4085 / 4085; 10minJan WilhelmInitial commit of scalable, low-memory periodic GW
229f47c (-497)OKcorrect: 4084 / 4084; 10minMatthias KrackAdjust tolerances
d6c37dd (-498)OKcorrect: 4084 / 4084; 11minMatthias KrackFix typo
b331c57 (-499)OKcorrect: 4084 / 4084; 10minMatthias KrackFix convention: WRITE with hardcoded unit number
95099fa (-500)Ole SchüttDocker: Upgrade to Fedora 38
73e002b (-501)Ole SchüttDocs: Fix cross-referencing
dfc25fd (-502)OKcorrect: 4084 / 4084; 10minMatthias KrackUse year range in copyright
a7dbf55 (-503)Matthias KrackFix keyword list entries with underscores
f437168 (-504)Matthias KrackFix typo in variable name
34dff94 (-505)OKcorrect: 4084 / 4084; 10minOle SchüttDocs: Add link to keywords in TOC
6e11a35 (-506)Ole SchüttDocs: Touch up README
3b58008 (-507)OKcorrect: 4084 / 4084; 10minFrederick SteinFix incorrect density gradients from collocation (#2916)
281badb (-508)Ole SchuettDocs: Exclude README.md from Sphinx build
cc3649d (-509)OKcorrect: 4084 / 4084; 10minOle SchuettDocs: Add README
d1376dc (-510)OKcorrect: 4084 / 4084; 10minMatthias KrackCompile QUIP for OpenMP
c9b6d17 (-511)Matthias KrackPrefer static library if available
edd4516 (-512)OKcorrect: 4084 / 4084; 10minMatthias KrackUpdate arch files (ELPA 2023.05.001)
1668dc7 (-513)OKcorrect: 4084 / 4084; 10minFrederick SteinFix dashboard (#2904)
3c614b3 (-514)OKcorrect: 4084 / 4084; 10minabussyXAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom
b696fd2 (-515)OKcorrect: 4084 / 4084; 10minJuerg HutterEnergy decomposition analysis (#2906)
2f19cdf (-516)OKcorrect: 4067 / 4067; 10minFrederick SteinBump ELPA to version 2023.05.001
95f49a7 (-517)OKcorrect: 4067 / 4067; 10minOle SchüttDocker: Fix i-PI test
a909717 (-518)Ole SchüttDocs: Touch up generate_input_reference.py
e7df6e8 (-519)OKcorrect: 4067 / 4067; 10minabussyHigher precision for new ADMM force regtests
da72331 (-520)FAILEDcorrect: 4064 / 4067; wrong: 3; 10minabussyADMM| Fix bugs in ADMMP and ADMMS forces/virial
f783b28 (-521)OKcorrect: 4063 / 4063; 10minMatthias KrackSort keywords in new manual and "ruff" script
4773fc6 (-522)OKcorrect: 4063 / 4063; 10minDr. Mathieu Taillefumier[hip] bump version to 50300000
44530f2 (-523)OKcorrect: 4063 / 4063; 10minMatthias KrackUpdate license dump
2968ed4 (-524)OKcorrect: 4063 / 4063; 10minFrederick SteinAdd more initializers (#2896)
28fd90e (-525)OKcorrect: 4063 / 4063; 10minMatthias KrackMinor fixes
416f200 (-526)OKcorrect: 4063 / 4063; 10minMatthias KrackFix indentation
2adf4de (-527)OKcorrect: 4063 / 4063; 10minAnna HehnPseudopotential for spin-orbit coupling for TDDFPT
aa92176 (-528)OKcorrect: 4062 / 4062; 10minMatthias KrackIncrease threshold for eigenvector orthonormality check if enabled
cf1be64 (-529)OKcorrect: 4062 / 4062; 10minMatthias KrackInsert missing word
38121ef (-530)Matthias KrackAdd apptainer definition files for release 2023.2
f008f64 (-531)OKcorrect: 4062 / 4062; 10minOle SchüttDocs: Remove XSLT-based manual
ad7b276 (-532)OKcorrect: 4062 / 4062; 10minJuerg HutterNew default settings for regtesting with DEBUG (#2889)
e0de08f (-533)OKcorrect: 4058 / 4058; 10minFrederick SteinFix initializers (#2888)
72113d5 (-534)FAILEDCompilation failedFrederick SteinAdd default initialization in HFX/WFC types (#2838)
5f9ab2f (-535)OKcorrect: 4058 / 4058; 9minOle Schüttoffload: Fix build for HIP_VERSION < 5.2
9e9c285 (-536)Ole SchüttDocs: Restore generation of vim plugin
91069ae (-537)Ole SchüttDocs: Add favicon
ebf5b8b (-538)OKcorrect: 4058 / 4058; 9minOle SchüttDocs: Launch Sphinx-based manual
b72f727 (-539)Ole SchüttDocs: Add versions page
a86c0e5 (-540)Ole SchüttDocker: Restore Fedora test which got lost in 7b909a0
de16073 (-541)OKcorrect: 4058 / 4058; 10minMatthias KrackMinor arch file update
85aa16b (-542)Nils HolleAdd apptainer images for znver2 and znver3
047b44d (-543)OKcorrect: 4058 / 4058; 9minJuerg HutterMove all ScaLapack routines to the fm folder (#2882)
75b52d3 (-544)OKcorrect: 4058 / 4058; 10minabussyXAS_TDP| fix dipole matrix type in VELOCITY gauge
3b45327 (-545)OKcorrect: 4058 / 4058; 10minTaillefumier Mathieuoffload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2
bf5cdd7 (-546)OKcorrect: 4058 / 4058; 10minOle SchüttFix typo in tools/manual/index.html
83e41f0 (-547)OKcorrect: 4058 / 4058; 10minOle SchüttDocker: Skip libcp2k_unittest in prod builds
1509dbb (-548)Ole SchüttIncrease development version after 2023.2 release
65cca6c (-549)OKcorrect: 4058 / 4058; 9minOle Schütttddfpt: Add default initializers
18d5c6e (-550)OKcorrect: 4058 / 4058; 9minJan-Robert VogtSOC absorption for TDDFPT
5764cc7 (-551)OKcorrect: 4055 / 4055; 9minAnna HehnGAPW excited-state forces
b8a1131 (-552)OKcorrect: 4047 / 4047; 9minOle Schüttfm: Fix uninitialized info in choose_eigv_solver
35c8065 (-553)FAILEDcorrect: 4034 / 4047; wrong: 8; failed: 5; 13minOle Schüttfm: Add experimental support for cuSOLVERMp
4978dca (-554)OKcorrect: 4047 / 4047; 9minMatthias KrackFix tests failing because of use_ref_cell
f3ef421 (-555)OKcorrect: 4047 / 4047; 9minOle SchüttDrop support for GCC 7
11d6cc0 (-556)OKcorrect: 4047 / 4047; 9minMatthias KrackFix OpenBLAS build for target generic
ed124d9 (-557)OKcorrect: 4047 / 4047; 9minglb96improve the precision of the population print
fca150d (-558)Alfio LazzaroUpdate DBCSR to v2.6.0 (#2854)
fbf0cbc (-559)OKcorrect: 4047 / 4047; 9minMatthias KrackOpenMPI 4.1.4 -> 4.1.5
a7c7cb1 (-560)OKcorrect: 4047 / 4047; 9minMatthias KrackRead SOC parameters for GTH PP database file
e112afa (-561)OKcorrect: 4047 / 4047; 9minOle SchüttToolchain: Upgrade to GCC 13.1.0
a35736c (-562)OKcorrect: 4047 / 4047; 9minOle SchüttDashboard: Add tests for GCC 11 and 12
18f1966 (-563)Ole SchüttDocker: Use libint and libxc Debian packages
1501a5c (-564)OKcorrect: 4047 / 4047; 10minOle SchüttToolchain: Add leak suppressions for MPICH + PEXSI
72e1b4a (-565)OKcorrect: 4047 / 4047; 10minDa TengFist: Add switch to turn off real space electrostatics
a20b57f (-566)OKcorrect: 4046 / 4046; 9minJuerg HutterGeneralize CIF file reader (#2843)
bd8365e (-567)OKcorrect: 4045 / 4045; 9minAnna HehnGAPW triplet excitation energies
71da3ea (-568)OKcorrect: 4043 / 4043; 9minMatthias KrackUpdate POTENTIAL file with the changes in GTH_POTENTIALS
31b6ec4 (-569)Matthias KrackAdd GTH PP database file including the spin-orbit coupling (SOC) parameters
32d89f1 (-570)Matthias KrackSync the CP2K GTH PP database file with the cp2k-data repository
c8a38c8 (-571)OKcorrect: 4043 / 4043; 9minFrederick SteinFix some initialization of allocatable components
42702ba (-572)Frederick SteinDo not use the default initializer if it has an allocatable component
a60e880 (-573)OKcorrect: 4043 / 4043; 9minOle SchüttAdd initializers to qs_oce_types and sap_kind_types
6ce5ab8 (-574)FAILEDcorrect: 1818 / 1873; failed: 55; 15minFrederick SteinSome fixes
58312cb (-575)Frederick SteinSome fixes
c00ca7e (-576)Frederick SteinAdd default initializers to linked lists
80ba73a (-577)Frederick SteinFinish with motion package
f657b0d (-578)Frederick SteinContinue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types
e0c8a43 (-579)Frederick SteinAdd initializers in motion/thermostat and motion/mc
b99a7dd (-580)Frederick SteinAdd default initializers in tmc, swarm
a9894c0 (-581)Frederick SteinAdd default initializers in input package
4b88f95 (-582)Frederick SteinAdd default initializers in PW package
3e3c83c (-583)Frederick SteinRemove never used component of dg_type
78db01d (-584)Frederick SteinRemove never used component of dg_type
6f4b133 (-585)Frederick SteinAdd initializers in dg, dct
810d250 (-586)Frederick SteinAdd initializers in pw_grid_types
fdd556a (-587)Frederick SteinAdd initializers in realspace_grid_types
8e79dd0 (-588)Frederick SteinAdd initializers in xc_derivative_types
8bed826 (-589)Frederick SteinAdd initializers in subsys_list.fypp
08caac2 (-590)FAILEDcorrect: 1821 / 1878; failed: 57; 15minJan WilhelmSplitting of electronic states due to spin-orbit coupling
6ad6eaa (-591)OKcorrect: 4042 / 4042; 9minabussyUpdated Eiger arch file
b261977 (-592)OKcorrect: 4042 / 4042; 9minMatthias KrackUpdate arch files (libxc 6.2.2)
a6796a0 (-593)OKcorrect: 4042 / 4042; 9minFrederick SteinBump to Libxc 6.2.2 (#2830)
7e92e2a (-594)OKcorrect: 4042 / 4042; 9minJuerg HutterTDDFPT: Improved state following (#2827)
186428f (-595)OKcorrect: 4042 / 4042; 9minJan WilhelmRegularization of minimax Fourier transform weights
fa9b037 (-596)Dr. Mathieu TaillefumierTurn on position dependent code ON permanently
c9d9a2a (-597)glb96Update delta kick for RTP: add user-friendly prints
c60ebb4 (-598)OKcorrect: 4041 / 4041; 9minMatthias KrackFix default for workbasedir (match target testclean)
b7f2941 (-599)OKcorrect: 4041 / 4041; 9minMatthias KrackObsolete make targets removed
de8c1bb (-600)OKcorrect: 4041 / 4041; 9minMatthias KrackArch files for JURECA at FZ Juelich
4047e19 (-601)OKcorrect: 4041 / 4041; 9minOle SchüttDocs: Add missing newline after keyword aliases
e790daf (-602)OKcorrect: 4041 / 4041; 9minMatthias KrackIgnore potential error
7c12bb0 (-603)OKcorrect: 4041 / 4041; 9minOle SchüttDocs: Turn Sphinx warnings into errors
dd392e0 (-604)Ole SchüttDocs: Fix Markdown escaping
40b4148 (-605)Ole SchüttBibliography: Add safeguards against incomplete ISI records
f03b9d5 (-606)Ole SchüttBibliography: Fix entry Musaelian2023
a7a4105 (-607)Ole SchüttBibliography: Make citation keys case-insensitive
6a8d3cb (-608)OKcorrect: 4041 / 4041; 9minabussyFixed minor sparse tensor force bug
934a489 (-609)OKcorrect: 4041 / 4041; 9minOle SchüttDocs: Add Sphinx-based manual
03f49e9 (-610)OKcorrect: 4041 / 4041; 9minHans PabstLIBXSMM 2.0: ensure compatibility
fe1068d (-611)OKcorrect: 4041 / 4041; 9minMatthias KrackJust do not abort if mpiexec is not found
014a07e (-612)Matthias KrackDrop check for system mpiexec command
d0ac4d4 (-613)OKcorrect: 4041 / 4041; 9minabussyXAS_TDP| Add option to printout X,Y,Z component of dipole
ca43cd2 (-614)OKcorrect: 4041 / 4041; 9minFrederick SteinFix RSE energy calculation (#2806)
337eb80 (-615)OKcorrect: 4041 / 4041; 9minOle Schüttgrid: For GPU backend store large Cab in global memory
42a4852 (-616)OKcorrect: 4041 / 4041; 9minMatthias KrackChange MPICH default device from ch3 to ch4
647de83 (-617)Matthias KrackDuplicate line removed
4dc27d6 (-618)OKcorrect: 4041 / 4041; 9minMatthias KrackUpdate arch files
28b8b17 (-619)OKcorrect: 4041 / 4041; 9minMatthias KrackOpenBLAS 0.3.21 -> 0.3.23
b7cf240 (-620)Frederick SteinBump SpLA to version 1.5.5 (#2800)
8f45091 (-621)Frederick SteinBump to LibXC 6.2.0 (#2799)
b314dfa (-622)OKcorrect: 4041 / 4041; 9minTaillefumier Mathieugrid: Reduce shared memory usage of HIP backend
b81857f (-623)Ole Schüttgrid: Fix inconsistent tolerances in grid_unittest
6d12910 (-624)OKcorrect: 4041 / 4041; 9minOle SchüttAdjust tolerance of xTB/regtest-1/si_geo.inp
6acae23 (-625)OKcorrect: 4041 / 4041; 9minMatthias KrackPLUMED 2.8.1 -> 2.8.2
3a7d654 (-626)OKcorrect: 4041 / 4041; 9mingabriele16enable allegro/nequip to work with float32 and float64
a11bcb3 (-627)OKcorrect: 4041 / 4041; 10minMatthias KrackUpdate description in arch files
a873ffd (-628)Matthias Krackgcc 12.2.0 -> 12.3.0
d4cb795 (-629)OKcorrect: 4041 / 4041; 9minfbelleEC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
d6d429a (-630)OKcorrect: 4033 / 4033; 9minMatthias KrackUpdate input description
9f37324 (-631)Matthias KrackUpdate input description
acc1b77 (-632)Matthias KrackEnable parsing of simple functions
a8a26f8 (-633)OKcorrect: 4033 / 4033; 9minMatthias KrackIntroduce cell tag
dbc654d (-634)Matthias KrackReshuffle cell routines
ef2fea4 (-635)OKcorrect: 4033 / 4033; 9minOle Schüttgrid: Skipping ortho_density_l0505.task for HIP backend
dbe90be (-636)Ole SchüttAdjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp
f86bd84 (-637)Ole SchüttAdd four more tests to SLOW_TESTS_SUPPRESSIONS
65f5573 (-638)OKcorrect: 4033 / 4033; 9minOle Schüttgrid: Enable GPU backend for QS/regtest-gpw-1/Ar-3.inp
c340a2d (-639)Ole Schüttgrid: Fix bug in GPU integrate kernel for large basis sets
98d2d7a (-640)Ole Schüttgrid: Reduce GPU shared memory by processing Cab piecewise
17d3cc5 (-641)Ole Schüttgrid: Refactor prep/get_term into closures cab_add/get
39f629b (-642)Ole Schüttgrid: Touchup README.md
9a77c31 (-643)Ole Schüttgrid: Simplify computation of ico/jco bounds
801dac1 (-644)Ole Schüttgrid: Check for errors after GPU kernel launch
b823aae (-645)OKcorrect: 4033 / 4033; 9minDr. Mathieu TaillefumierMake pretty
44429d7 (-646)Dr. Mathieu TaillefumierOne more fix doing things properly
f785444 (-647)Dr. Mathieu Taillefumier[cmake] Use the proper option name for building shared libraries
c84453d (-648)Dr. Mathieu Taillefumiermake pretty
ebbdb58 (-649)Dr. Mathieu TaillefumierAdd a CP2K_BUILD_OPTIONS with some default dependencies.
b0e0e43 (-650)OKcorrect: 4033 / 4033; 10minOle SchuettReduce output of 2gly_IT-NEB-CV.inp
f3f196f (-651)OKcorrect: 4033 / 4033; 9minabussyFixed virial bug in sparse tensor methods
7bc86a7 (-652)OKcorrect: 4033 / 4033; 9minMathieu Taillefumier[toolchain] Fix a cosma build issue
d168495 (-653)OKcorrect: 4033 / 4033; 9minOle Schüttgrid: Change input enum from REF to REFERENCE to notify users
9d2e4c7 (-654)OKcorrect: 4033 / 4033; 9minOle Schüttgrid: Simplify REF backend to return it to its original purpose
77977db (-655)Ole Schüttgrid: Switch to CPU backend for single pgf products
956d55e (-656)Ole Schüttgrid: Fix GRID_NBACKENDS
859ad78 (-657)OKcorrect: 4033 / 4033; 9minMatthias KrackDo not print restart and trajectory files
acb1423 (-658)Matthias KrackDo not print spline information
ad49faa (-659)Matthias KrackDo not print Hessian
b26fc67 (-660)Matthias KrackDo not print restart file
36a16a9 (-661)Matthias KrackDo not print cube files
a834238 (-662)Matthias KrackReduce print level to medium
c7f5bfc (-663)Matthias KrackDo not print spline information
1a75dec (-664)OKcorrect: 4033 / 4033; 9minMatthias KrackKeep the restart file; lower print level
ebc6796 (-665)Matthias KrackReduce test output
c863a3d (-666)FAILEDcorrect: 4032 / 4033; failed: 1; 9minMatthias KrackReduce test output and update suppression file (#2773)
acf5a7f (-667)OKcorrect: 4033 / 4033; 9minOle SchüttAdjust tolerances of QS/regtest-tddfpt-admm
1123c30 (-668)Ole Schüttgrid: Fork REF backend and name it CPU
da30843 (-669)OKcorrect: 4029 / 4029; 9minOle Schüttgrid: Rename CPU backend to DGEMM
25a9d3a (-670)OKcorrect: 4029 / 4029; 9minMatthias KrackReduce the output of the k point tests
233d815 (-671)OKcorrect: 4029 / 4029; 9minMatthias KrackReduce the output of the PIMD tests
f136253 (-672)OKcorrect: 4029 / 4029; 10minOle Schütt Regtesting: Add check for tests that produce too much output
9ef1487 (-673)OKcorrect: 4029 / 4029; 9minOle SchüttAdjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp
07faf07 (-674)Ole SchüttDocker: Speedup AiiDA test by setting OMP_NUM_THREADS
e0ef5d2 (-675)OKcorrect: 4029 / 4029; 14minOle SchüttDocker: Move CMake test into test_cmake.sh
c772426 (-676)OKcorrect: 4029 / 4029; 9minOle Schüttgrid: Call MPI_Init and MPI_Finalize in grid_unittest
7a40705 (-677)OKcorrect: 4029 / 4029; 9minJuerg HutterSome refactoring of IAO code (#2766)
cdd1f47 (-678)OKcorrect: 4028 / 4028; 9minMatthias KrackStay with gcc version 12 (instead of 13.1)
5c5cd71 (-679)OKcorrect: 4028 / 4028; 10minMatthias KrackAdjust tolerances
12c03de (-680)FAILEDcorrect: 4025 / 4028; wrong: 3; 9minOle SchüttReformat with black 23.3.0
6b21f62 (-681)Ole Schüttprecommit: Upgrade Python packages
67345a8 (-682)FAILEDcorrect: 4025 / 4028; wrong: 3; 9mingabriele16corrected Allegro refs. Raise error if .pth not found
7d51e9a (-683)FAILEDcorrect: 4025 / 4028; wrong: 3; 10minMatthias KrackAdd cell symmetry keyword hexagonal_gamma_120
e162f23 (-684)FAILEDcorrect: 4020 / 4023; wrong: 3; 9minJuerg HutterBug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757)
21203e0 (-685)OKcorrect: 4023 / 4023; 9minMatthias KrackUpdate CMake version (3.25.1 -> 3.26.3)
5dafbb2 (-686)OKcorrect: 4023 / 4023; 9minMatthias KrackPrint only 1 instead of 3 backup copies by default
f774da4 (-687)OKcorrect: 4023 / 4023; 9minMatthias KrackAdjust tolerances for new tests
4aed5d1 (-688)OKcorrect: 4023 / 4023; 10minMatthias KrackDo not transform cell matrix to triangular form by default with CELL_OPT
784694e (-689)OKcorrect: 4020 / 4020; 10minMatthias KrackDrop non-existent cmake flag
84b2f9a (-690)OKcorrect: 4020 / 4020; 9minabussyRTP| fixed ADMM restart
3afc380 (-691)OKcorrect: 4018 / 4018; 9minglb96Projection mo rtp (#30)
d057234 (-692)OKcorrect: 4017 / 4017; 9minJuerg HutterApply generalize API for cp_fm_release (#2743)
94e961a (-693)Ole SchüttConventions: Ban calls to EXECUTE_COMMAND_LINE
318685d (-694)OKcorrect: 4017 / 4017; 9minJuerg HutterInitialize iao_env_type (#2745)
e08f4c8 (-695)OKcorrect: 4017 / 4017; 9minJuerg HutterMore refactoring, adding efield output (#2742)
056b934 (-696)Matthias KrackAvoid singular DIIS matrix
00a3bc3 (-697)Matthias KrackUpdate arch files (COSMA 2.6.5 -> 2.6.6)
8586e6b (-698)Ole SchüttAdjust threshold of G0W0_kpoints_in_self_energy_gap_printing.inp
2b69d86 (-699)Dr. Mathieu Taillefumier[toolchain] Update cosma to latest version
9d075a8 (-700)OKcorrect: 4017 / 4017; 9minMatthias KrackPrint setup info in arch files
2c8478b (-701)Matthias KrackUse variable for package version
d72af88 (-702)OKcorrect: 4017 / 4017; 10minMatthias KrackFix typos
1ebcba8 (-703)Matthias KrackUpdate arch files (COSMA 2.6.5)
4733487 (-704)FAILEDCompilation failedabussyRTP| Enabled ADMM with GAPW
89e8318 (-705)FAILEDCompilation failedOle SchüttDocker: Add cmake consistency check to misc tests
6588233 (-706)FAILEDCompilation failedMatthias KrackUpdate arch files (COSMA 2.6.5)
1fa64e0 (-707)OKcorrect: 4016 / 4016; 9minOle SchüttDashboard: Rename test Python to Misc
ba4444c (-708)OKcorrect: 4016 / 4016; 9minOle SchüttAdd one more missing file to CMakeLists.txt
6edb655 (-709)Dr. Mathieu TaillefumierAdd missing files in CMakeLists.txt
0d59707 (-710)Dr. Mathieu Taillefumier[toolchain] ADd dbcsr script
5fd8e75 (-711)Dr. Mathieu Taillefumier[cmake] Add src file consistency check between CMakeLists.txt and src directory
f6f7c11 (-712)OKcorrect: 4016 / 4016; 10minJuerg HutterRefactoring WFN Localization (#2728)
04dd581 (-713)OKcorrect: 4016 / 4016; 9minOle SchüttToolchain: Revert to not installing libtorch by default
2746062 (-714)OKcorrect: 4016 / 4016; 9minOle SchüttAdd default initializers to qs_diis_types.F and fist_nonbond_env_types.F
e5825b6 (-715)OKcorrect: 4016 / 4016; 9minOle SchüttMove calls to (p)drot into cp_fm_basic_linalg.F
b57c5e4 (-716)OKcorrect: 4016 / 4016; 10minOle SchüttDBT: Add default initializers and touch up Doxygen
6cce7c8 (-717)OKcorrect: 4016 / 4016; 10mingabriele16Inference of Allegro implemented into Fist (#2722)
b234498 (-718)OKcorrect: 4016 / 4016; 10minabussyKPOINTS| Implementation of the DIIS/Diag. solver
a5f008f (-719)OKcorrect: 4016 / 4016; 9minMatthias Krackmake pretty
5d14be9 (-720)Matthias KrackUpdate README.md
b07768f (-721)Matthias KrackCreate README.md
8af2ea8 (-722)OKcorrect: 4016 / 4016; 10minJuerg HutterParallel Jacobi Rotations for IAO bonds (#2714)
6a8f4e9 (-723)FAILEDcorrect: 4015 / 4016; failed: 1; 10minglb96RTP: Fix restart for velocity gauge
ef71e33 (-724)FAILEDcorrect: 4015 / 4016; failed: 1; 9minJuerg HutterFix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711)
b88610e (-725)FAILEDcorrect: 4015 / 4016; failed: 1; 10minDr. Mathieu Taillefumier[toolchain] Update COSMA
8205297 (-726)FAILEDcorrect: 4015 / 4016; failed: 1; 10minJuerg HutterIntrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707)
77ac925 (-727)OKcorrect: 4014 / 4014; 9minOle Schuettgrid: Touch up README.md
0820b36 (-728)Jan WilhelmWrite GW quasiparticle energies with 0.1 meV precision
37c9bd6 (-729)OKcorrect: 4014 / 4014; 9minabussyXAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL
dc34ec9 (-730)OKcorrect: 4014 / 4014; 10minOle SchuettAdd generate_apptainer_def_files.py to test_python.sh
d020b97 (-731)OKcorrect: 4014 / 4014; 10minMatthias KrackMore options for apptainer build
d4020ab (-732)OKcorrect: 4014 / 4014; 10mingabriele16modified libtorch toolchain flags to enable gpu support
7f090fb (-733)OKcorrect: 4014 / 4014; 9minMatthias KrackUpdate arch file
5e5e632 (-734)FAILEDcorrect: 979 / 1031; failed: 52; 5minOle SchüttDBM: Avoid zero-sized GPU memory allocations
5d1502a (-735)Ole SchüttConventions: Fix predicate for c016
3b6ee06 (-736)FAILEDcorrect: 979 / 1031; failed: 52; 5minMatthias KrackAdapt tolerance
af93dfb (-737)Matthias KrackAdd Intel compiler flag for standard compliant Fortran C interoperability (@oschuett)
209681f (-738)Matthias KrackTry DPC++/C++ Intel compiler (icpx/icx) as default
97946bc (-739)OKcorrect: 4014 / 4014; 9minMatthias KrackInitialize arrays
49d8b8c (-740)OKcorrect: 4014 / 4014; 9minMatthias KrackSupport building CP2K containers with apptainer (singularity)
0165da4 (-741)OKcorrect: 4014 / 4014; 9minFrederick SteinFix conventions, slow tests
b27f10c (-742)Frederick SteinMake arrays in calling routines contiguous
ee63e28 (-743)Frederick SteinMake arrays contiguous, simplify intialization
04bd85b (-744)Frederick SteinMake arrays contiguous
fdbe03a (-745)Frederick SteinUse aligned fft buffers in case of a?buf
5594c26 (-746)Frederick SteinUse aligned fft buffers in case of zopt, ziptr, tbuf, ...
1a59395 (-747)Frederick SteinUse aligned fft buffers in case of p?buf
ea2850b (-748)Frederick SteinUse aligned fft buffers in negf_integr_cc
6268640 (-749)Frederick SteinAdd allocation and freeing routines to aligned memory from FFTW
e59b382 (-750)Frederick SteinFFTW: Switch to the Fortran 2003 interface
1bdd828 (-751)OKcorrect: 4014 / 4014; 9minOle SchüttAdd Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS
91c7228 (-752)Ole SchüttDocker: Add cp2k-ci.conf
09e2302 (-753)OKcorrect: 4014 / 4014; 10minMatthias KrackExport I_MPI_CXX
57b3283 (-754)Matthias KrackPrepare switch from classic to DPC++/C++ Intel compiler
b22e234 (-755)OKcorrect: 4014 / 4014; 9minBeliz Sertcanexample CAM-B3LYP XC section (#2687)
b9b7165 (-756)OKcorrect: 4014 / 4014; 10minMatthias KrackInitialize arrays
8538da6 (-757)Beliz Sertcankeyword to print NTOs of specific states, or within the threshold (#2685)
c9dfd2a (-758)OKcorrect: 4013 / 4013; 9minJuerg HutterSome small updates and fixes (#2683)
ecf4ca1 (-759)OKcorrect: 4011 / 4011; 10minOle SchüttConventions: Add check for ASSOCIATE inside OMP PARALLEL region
f0ee6e0 (-760)Ole SchüttDBM: Fix Makefile and doxygen
00b8c2b (-761)OKcorrect: 4011 / 4011; 9minfbelleEC| Add reference Belleflamme2023 (#2682)
ea454b3 (-762)OKcorrect: 4011 / 4011; 9minMatthias KrackTest wavefunction restart file functionality
d1a8893 (-763)OKcorrect: 4010 / 4010; 10minglb96fixed (#20)
8dec69c (-764)OKcorrect: 4010 / 4010; 10minEdward DitlerRemove associate constructs within OMP regions
b90168c (-765)FAILEDcorrect: 4009 / 4010; wrong: 1; 10minMatthias KrackDisable some debug flags
9bf2b20 (-766)FAILEDcorrect: 4009 / 4010; wrong: 1; 10minmattiatjreverse associate statement for nl commutators
d677d0d (-767)fbelleEC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)
409e5b1 (-768)FAILEDcorrect: 3997 / 4006; wrong: 8; failed: 1; 11minOle SchüttToolchain: Restore --no-check-certificate option
cf9aaa3 (-769)Juerg HutterADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673)
0716bbd (-770)FAILEDcorrect: 3993 / 4002; wrong: 8; failed: 1; 11minMatthias KrackUpdate Intel arch file
a5f7dff (-771)Juerg HutterAdded MOs for low scaling RPA forces, some refactoring, regtests (#2669)
e5cb9ae (-772)Juerg HutterBug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667)
939edba (-773)Matthias KrackRetire older Intel testers
e19d499 (-774)Juerg HutterRefactoring of linres solver (#2665)
07ce178 (-775)Frederick SteinAdd more initializers (#2663)
3f6365a (-776)Matthias KrackMatch input and project name
859a981 (-777)Frederick SteinFix massively parallel calculation (#2662)
fd1b697 (-778)Matthias KrackExtend slow test suppression list
a95b6f7 (-779)Matthias KrackAdd QS performance test
60e7f91 (-780)Matthias KrackRevise Intel compiler flags without MPI
e56efd9 (-781)Matthias KrackFix INTENT attribute
6d44348 (-782)Matthias KrackFix INTENT attribute
3c672a1 (-783)Matthias KrackDrop W-flags not supported by the Intel compiler
32f3450 (-784)Matthias KrackPartially revert #2652
40dbbd6 (-785)Matthias KrackAllow tab characters also in arch files
72567a7 (-786)Matthias KrackGenerate Intel specific arch files with toolchain
96c0780 (-787)Matthias KrackUpdate docker files for Intel
acdfcf0 (-788)Matthias KrackUpdate Intel arch file
58905b1 (-789)Matthias KrackFix typo
4bf25d8 (-790)Matthias KrackPrint more variable settings during Intel toolchain build
828a98d (-791)Matthias KrackSIRIUS: switch from Debug to RelWithDebInfo
f0474af (-792)Matthias KrackRevise Intel compiler flags
67aea9e (-793)Matthias KrackUse Intel MPI only with the Intel compiler
162ae89 (-794)Matthias KrackFix typos
7fb4021 (-795)Matthias KrackChange CMAKE_BUILD_TYPE for SIRIUS
69bb553 (-796)Matthias KrackAvoid double slashes in compiler path
1dc108c (-797)Matthias KrackAdd SIRIUS again to Intel container build
80ce1df (-798)Matthias KrackReduce compilation time
fe7e60c (-799)Matthias KrackDisable SIRIUS build with Intel for the time being
c61313d (-800)Matthias KrackAvoid double slashes in path names
c971ca6 (-801)Hans PabstDBCSR: use tuned parameters after A100-parameters became available (#2655)
ffa692a (-802)FAILEDCompilation failedJuerg HutterEnable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653)
f26eaef (-803)FAILEDCompilation failedFrederick SteinAdd some initializers, fix dashboard (#2652)
b951fa5 (-804)FAILEDcorrect: 3994 / 4003; wrong: 8; failed: 1; 18minJuerg HutterFarming: rename of variables and introduction of external commands (#2649)
a7bd535 (-805)FAILEDcorrect: 3993 / 4002; wrong: 8; failed: 1; 19minOle Schuett Suppress one more slow test
a26b341 (-806)FAILEDcorrect: 3993 / 4002; wrong: 9; 13minOle SchuettSuppress three more slow tests
4db06f0 (-807)FAILEDcorrect: 3993 / 4002; wrong: 9; 14minFrederick SteinReorder modules related to MPI (#2647)
afe0d05 (-808)FAILEDcorrect: 3993 / 4002; wrong: 8; failed: 1; 19minFrederick SteinFix thresholds and a missing dependency of a few regtests (#2646)
eddef23 (-809)FAILEDcorrect: 3992 / 4002; wrong: 10; 13minFrederick SteinFurther refactoring of message_passing module (#2645)
f24923d (-810)Dr. Mathieu Taillefumier[cmake] cmake fix
764ce72 (-811)FAILEDcorrect: 3993 / 4002; wrong: 8; failed: 1; 18minJuerg HutterRegtests for XC_KERNEL GGA run (#2644)
49cb240 (-812)FAILEDcorrect: 3992 / 4002; wrong: 9; failed: 1; 16minJuerg HutterXC_KERNEL GGA option (#2642)
4e8b7c4 (-813)FAILEDcorrect: 3991 / 4000; wrong: 9; 13minJan Wilhelmopen-shell in periodic GW and local gap printing
8334c8f (-814)FAILEDcorrect: 3990 / 3999; wrong: 8; failed: 1; 17minOle SchüttAdd QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS
ed9166e (-815)FAILEDcorrect: 3990 / 3999; wrong: 8; failed: 1; 17minglb96fixed
bd96861 (-816)FAILEDcorrect: 3990 / 3999; wrong: 9; 12minOle SchuettCubecruncher: Update Makefile
75e8cb9 (-817)FAILEDcorrect: 3990 / 3999; wrong: 8; failed: 1; 18minFrederick SteinFix threshold for Intel
6c598af (-818)Frederick SteinFix for the intel compiler
484f877 (-819)Frederick SteinRemove unused suppressions
153958f (-820)Frederick SteinCheck contiguity of arguments
ab6b9ad (-821)Frederick SteinSet the dimensionality of a cartesian communicator with the set_handle function
066d5cd (-822)Frederick SteinMove metadata from cp_para_types and cp_blacs_env to the respective low-level types
cfb00a7 (-823)Frederick SteinRename cp_context_type to reflect the reference to the blacs library
4f41ba7 (-824)Frederick SteinSwitch from POINTERs to ALLOCATABLEs
19f2ad5 (-825)Frederick SteinMake ref_count and owns_group private
a8ddeea (-826)Frederick SteinImprove documentation of the MPI module
3c1a876 (-827)Frederick SteinMake cp_para_env_type an extension to mp_comm_type, refactoring
b4e1890 (-828)Frederick SteinExtend mp_cart_type to cp_para_cart_type, refactoring
7bbee7e (-829)Frederick SteinExtend cp_context_type to cp_blacs_env_type, refactoring
0b78d42 (-830)Frederick SteinAdd initialization routine
9ee8bdf (-831)FAILEDcorrect: 3990 / 3999; wrong: 8; failed: 1; 18minJuerg HutterRegtests for TDDFPT GAPW forces (#2636)
bbf16fb (-832)FAILEDcorrect: 3982 / 3991; wrong: 9; 12minOle SchuettRemove unused GitHub workflows
e1cb72e (-833)mattiatjFix logicals for RTP/Ehrenfest
26d600e (-834)FAILEDcorrect: 3982 / 3990; wrong: 8; 13minJuerg HutterSelect DOF for finite difference debugging (dipole and force) (#2630)
d649f8f (-835)FAILEDcorrect: 3980 / 3988; wrong: 8; 13minJuerg HutterActivate force/stress debug printing from input (#2627)
78ff48d (-836)FAILEDcorrect: 3980 / 3988; wrong: 8; 13minglb96RTP: Add velocity gauge
90e3ec8 (-837)Juerg Hutterfxc potential (#2626)
be1541d (-838)FAILEDcorrect: 3382 / 3441; wrong: 1; failed: 58; 11mindependabot[bot]Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit
b9fdf4e (-839)Matthias KrackFix for libint build with Intel oneAPI
1da4a73 (-840)FAILEDcorrect: 3979 / 3987; wrong: 8; 13minDr. Mathieu TaillefumierUse one CMakeLists.txt file for each C dependency when it makes sense
74355ed (-841)Dr. Mathieu Taillefumiercreate the cmake find module for cp2k
ca396fc (-842)Ole SchüttRefactor get_atomic_kind_set to expect ALLOCATABLE.
a77e659 (-843)Frederick SteinFix unassociated lumo_ptr (#2618)
444a873 (-844)FAILEDcorrect: 3979 / 3987; wrong: 8; 12minOle SchüttRegtesting: Replace misused create_task with immediate await
441fa0e (-845)FAILEDcorrect: 3979 / 3987; wrong: 8; 12minMatthias KrackAdd requirement for regression testing
1edf9b7 (-846)FAILEDcorrect: 3979 / 3987; wrong: 8; 13minOle SchüttDocker: Remove build files to reduce image size
04096ff (-847)FAILEDcorrect: 3979 / 3987; wrong: 8; 12minJuerg HutterLow spin ROKS with hybrid functionals (no ADMM) + regtests (#2582)
8c73008 (-848)FAILEDcorrect: 3976 / 3984; wrong: 8; 13minmattiatjrefactor build_local_moments_der_matrix (#2577)
2e6be7a (-849)FAILEDcorrect: 3976 / 3984; wrong: 8; 12minOle SchüttCMake: Add generate_cmakelists.py
3c9a402 (-850)Edward DitlerReplace remaining cp_fm_gemm calls
b2cb13c (-851)Edward DitlerFix coding conventions
64b48f6 (-852)FAILEDcorrect: 3976 / 3984; wrong: 8; 12minOle SchüttConventions: Assign more specific c-numbers
8eefebb (-853)dependabot[bot]Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit
c11120c (-854)FAILEDcorrect: 3976 / 3984; wrong: 8; 13minFrederick SteinFix detection of system Open MPI (#2578)
f387d9e (-855)FAILEDcorrect: 3976 / 3984; wrong: 8; 13minDr. Mathieu TaillefumierAdd missing Fortran files to CMakeLists.txt
239d071 (-856)FAILEDcorrect: 3976 / 3984; wrong: 8; 13minOle SchüttRemove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F
91b75ff (-857)Ole SchüttAdd default initializers to qs_rho_atom_types.F
e9823b4 (-858)Ole SchüttAdd default initializers to qs_linres_types.F
685d0db (-859)FAILEDcorrect: 3976 / 3984; wrong: 8; 16minTaillefumier MathieuMore cmake updates (#2570)
d463602 (-860)FAILEDcorrect: 3976 / 3984; wrong: 8; 13minEdward DitlerImplementation of the NVPT for APTs and AATs in velocity form (#2568)
81b9807 (-861)OKcorrect: 3983 / 3983; 13minmarcellaprettify (#2571)
bc2b9ad (-862)OKcorrect: 3983 / 3983; 13minOle SchüttConventions: Make default initializers mandatory
52c01cb (-863)OKcorrect: 3983 / 3983; 13minFrederick SteinFix conventions (#2565)
d99951c (-864)OKcorrect: 3983 / 3983; 13minOle SchüttConventions: Add wiki links for in-depth explanations
9dbcf48 (-865)Ole SchüttAdd Ne-hybrid-periodic-shortrange.inp to legacy slow tests
3a22c34 (-866)OKcorrect: 3983 / 3983; 13minglb96RTP: Fix segfault and adjust tolerances
9bd9310 (-867)OKcorrect: 3983 / 3983; 12minEdward DitlerAdd qs_dcdr implementation for nspins>1
1891bb1 (-868)OKcorrect: 3982 / 3982; 12minFrederick SteinReplace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555)
6b3d500 (-869)OKcorrect: 3982 / 3982; 12minOle SchüttAdd default initializers to rt_propagation_types.F
5def639 (-870)OKcorrect: 3982 / 3982; 14minFrederick SteinAdjust threshold
4ed5e4c (-871)Frederick SteinFix non_overridable mpiwrap
a4dddda (-872)Frederick SteinImprove name to duplicate communicator
ca94894 (-873)Frederick SteinAdd exceptions to slow tests
6a8dd72 (-874)Frederick SteinRefactor and simplify
da3ffd9 (-875)Frederick SteinIntroduce default communicator
72a260a (-876)Frederick SteinCheck communicator release in serial mode
d721894 (-877)Frederick SteinRefactor cp_para_env types
3f2ee04 (-878)Frederick SteinExtend mp_comm_type to mp_cart_type, bind respective routines
a20be3f (-879)Frederick SteinAdd a simple copy for assignments
40d1948 (-880)Frederick SteinMake arguments of functions of cartesian communicators polymorphic
3e8cddd (-881)Frederick SteinMake member functions non-overridable
5c1b4f8 (-882)Frederick SteinBind MPI wrapper routines to the corresponding MPI data type
843d9fe (-883)FAILEDcorrect: 3981 / 3982; wrong: 1; 13minMatthias KrackUpdate arch files (SIRIUS 7.3.2 -> 7.4.3)
d51b722 (-884)FAILEDcorrect: 3981 / 3982; wrong: 1; 13minOle SchüttDocker: Upgrade mypy to speedup python test
546138b (-885)Matthias KrackFix wrong target assignment
427e198 (-886)FAILEDcorrect: 3981 / 3982; wrong: 1; 13minglb96Add linear density delta kick
3114f69 (-887)Dr. Mathieu TaillefumierUpdate SIRIUS
05bd493 (-888)Ole SchüttDashboard: Fix generate_regtest_survey.py
18edcb3 (-889)Rangsiman KetkaewAdd .vscode to .gitignore
7740c9a (-890)OKcorrect: 3956 / 3956; 11minFrederick SteinAdd slow tests
41df8e9 (-891)Frederick SteinUse mpiexec in favor of mpirun
dc4cb0e (-892)Frederick SteinUse mpifort in favor of mpif90
c17f64e (-893)OKcorrect: 3956 / 3956; 11minMatthias KrackAdd more target mappings for gcc to OpenBLAS
6b17b8f (-894)Andreas FischerFix typo in arch/Linux-intel-x86_64.psmp
add1d78 (-895)OKcorrect: 3956 / 3956; 11minmattiatjfix strings
f64c274 (-896)mattiatjupdate keyword descriptions for RTP
45a2e79 (-897)Ole SchüttFix various simple Valgrind issues
75bc0d2 (-898)Ole SchüttRegtesting: Add Valgrind option
03b4147 (-899)OKcorrect: 3956 / 3956; 11minOle SchüttRemove some more unused parameters
3916455 (-900)OKcorrect: 3956 / 3956; 12minOle SchüttLet nequip_unittest fail when libtorch is missing
0e32797 (-901)Ole SchüttRegtesting: Introduce tests/UNIT_TESTS file
e3281e0 (-902)OKcorrect: 3957 / 3957; 11minOle SchüttDocker: Fix typo in cmake variable and add check for warnings
755e56a (-903)OKcorrect: 3957 / 3957; 11minOle SchüttToolchain: Add -Werror=unused-parameter and -Werror=unused-label
9f57795 (-904)Ole SchüttRemove unused label from beta_gamma_psi.F
94dc867 (-905)Ole SchüttRemove unused parameters
8f18a4e (-906)OKcorrect: 3957 / 3957; 15minOle SchüttFIST: Fix CMake build and conventions for NequIP
1ed42ca (-907)OKcorrect: 3957 / 3957; 12mingabriele16FIST: Add NequIP equivariant neural network potentials
452b325 (-908)OKcorrect: 3957 / 3957; 12minmattiatjRefactor allocations of imaginary parts for RTP (#2531)
ba72484 (-909)OKcorrect: 3957 / 3957; 11minMatthias KrackAdd info for sourceable arch files and links to HowTos
4832040 (-910)OKcorrect: 3957 / 3957; 11minMatthias KrackKeep compatibility with bash v3
cd787c2 (-911)OKcorrect: 3957 / 3957; 11minOle SchüttPAO: Fix unused parameter and CMake build
5e06bd5 (-912)glb96Update track imag density (#6)
6a4002a (-913)OKcorrect: 3957 / 3957; 11minMatthias KrackConsider target CPU in OpenBLAS toolchain build
530234f (-914)OKcorrect: 3957 / 3957; 11minOle SchüttRegtesting: Fix issue with Python 3.6
aae080e (-915)Ole SchüttPAO: Add missing mp_sum to pao_calc_AB_equi
9d24617 (-916)Ole SchüttPAO: Use correct distribution in pao_calc_AB_equi
a9db994 (-917)FAILEDcorrect: 3953 / 3957; failed: 4; 12minOle SchüttPAO: Add equivariant parametrization
1a8a8ac (-918)Ole SchüttDocker: Do not flag slow tests in minimal build
ae35d1c (-919)Ole SchüttRegtesting: Fix DeprecationWarning
f8cade4 (-920)OKcorrect: 3952 / 3952; 11minDr. Mathieu TaillefumierMore cmake fixes
52891dc (-921)OKcorrect: 3952 / 3952; 11minJuerg HutterNew Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511)
b01cdf0 (-922)OKcorrect: 3950 / 3950; 11minOle SchüttRegtesting: Add check for slow tests
0ea91c6 (-923)OKcorrect: 3950 / 3950; 11minFrederick SteinAccelerate more tests
10ddac4 (-924)Frederick SteinFix segfaults
cb4512d (-925)Frederick SteinFix threshold
60432cd (-926)OKcorrect: 3950 / 3950; 11minFrederick SteinReplace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513)
baad364 (-927)Frederick SteinAccelerate some of the regtests
e64b331 (-928)Taillefumier MathieuVarious cmake improvements
e865488 (-929)OKcorrect: 3950 / 3950; 13minMatthias KrackReduce optimisation level for paw_basis_types.F
d252d28 (-930)FAILEDcorrect: 288 / 366; failed: 78; 2minglb96Fix rtp partial occ density matrix (#4)
b578666 (-931)FAILEDcorrect: 258 / 313; failed: 55; 2minglb96fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp
6769890 (-932)FAILEDcorrect: 258 / 313; failed: 55; 2minFrederick SteinAdd option to set number of MP2 integration groups externally
b673757 (-933)Juerg HutterNew scheme to allow for extended local basis set in GAPW (#2503)
df34d87 (-934)OKcorrect: 3940 / 3940; 12minOle SchüttRegtesting: Add --smoketest option
1653b3b (-935)Ole SchüttRemove deprecated do_regtest shell script
15b8176 (-936)OKcorrect: 3940 / 3940; 11minFrederick SteinFix degenerate orbitals in MP2
8d394f6 (-937)OKcorrect: 3940 / 3940; 12minMatthias KrackUpdate arch files (libxc 6.0.0 -> 6.1.0)
0e722df (-938)OKcorrect: 3940 / 3940; 11minFrederick SteinBump LibXC to version 6.1.0
d479bf3 (-939)OKcorrect: 3940 / 3940; 12minMatthias KrackExclude unused lib from toolchain build
719a8cd (-940)OKcorrect: 3940 / 3940; 11minabussyLow-scaling| minor optimization of RI-HFX/post-HF tensor code
b3f583d (-941)OKcorrect: 3940 / 3940; 12minFrederick SteinAdjust preprocessor flags in arch files and toolchain
81cb08f (-942)Frederick SteinMake mpi_f08 opt-in
3c3bfb1 (-943)Frederick SteinRequire arrays to be contiguous wherever possible
2d7b827 (-944)Frederick SteinRemove never used variables
ebfc747 (-945)Frederick SteinAdjust arch files to missing mpi_f08 module
7234544 (-946)Frederick SteinUpdate installation instructions
2587b29 (-947)Frederick SteinAdd switch between mpi and mpi_f08
9b6bceb (-948)Frederick SteinSwitch to mpi_f08
cdc973b (-949)Frederick SteinFix compilation issues with intel
72f72f4 (-950)OKcorrect: 3940 / 3940; 12minMatthias KrackFix build of static CP2K binary
0af815c (-951)Matthias KrackFix build of static CP2K binary
e390d0e (-952)Jan WilhelmRemove unused parameters from mp2_ri_2c.F
ebdeb28 (-953)Jan Wilhelmperiodic GW: RI with truncated Coulomb metric and memory reduction
523d85c (-954)OKcorrect: 3939 / 3939; 12minFrederick SteinFix realspace_grid_types
87ec497 (-955)OKcorrect: 3939 / 3939; 12minJuerg HutterRegtests for LnPP2 (#2491)
0afd20d (-956)OKcorrect: 3925 / 3925; 12minFrederick SteinFix MP2 gradients with degenerate occ orbital pairs
e11c7d5 (-957)OKcorrect: 3925 / 3925; 12minJuerg HutterSet core states for 4f in core LaPP (#2487)
bc46400 (-958)OKcorrect: 3925 / 3925; 12minOle SchüttManual: Add 2023.1 release
5c1914d (-959)Ole SchüttManual: Add option to disable edit links for release
64a6e2e (-960)Ole SchüttUpdate cp2k_info.F to 2023
ffbd2cd (-961)OKcorrect: 3925 / 3925; 12minOle Schüttprecommit: Check copyright banner in LICENSE files
86b6673 (-962)Ole Schüttupdate to 2023
b888bd8 (-963)OKcorrect: 3925 / 3925; 12minAlfio LazzaroUpdate DBCSR
2f44d44 (-964)Alfio LazzaroRemove old Daint GPU-MC performance and Swan CCE tests
3169bf5 (-965)OKcorrect: 3925 / 3925; 12minMatthias KrackSync arch files with toolchain
087a370 (-966)Ole SchüttTouch up benchmarks/QS_low_scaling_postHF/README.md
0e3ee1d (-967)FAILEDCompilation failedOle SchüttToolchain: Download GCC prerequisites from cp2k.org
b97619e (-968)FAILEDCompilation failedOle SchüttToolchain: Upgrade to ELPA 2022.11.001
05f53a4 (-969)FAILEDCompilation failedOle SchüttDBT: Fix uninitialized values in batched contraction
d9506c3 (-970)Ole SchüttRevert "Updating SIRIUS to latest version"
2216e23 (-971)FAILEDcorrect: 3919 / 3925; failed: 6; 11minJuerg HutterLnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475)
a7d57e0 (-972)FAILEDcorrect: 3918 / 3924; failed: 6; 12minabussyFix dashboard (HFX RTP)
b3e0832 (-973)FAILEDcorrect: 3918 / 3924; failed: 6; 12minabussyAdded low-scaling post-HF gradient benchmarks
e8639a4 (-974)FAILEDcorrect: 3918 / 3924; failed: 6; 16minJuerg HutterNew set of PP and basis sets for Lanthanides (#2472)
671523f (-975)FAILEDcorrect: 3918 / 3924; failed: 6; 12minabussyRTP| avoid recomputing HFX integrals if ions are fixed
f76a004 (-976)FAILEDcorrect: 3916 / 3922; failed: 6; 16minOle SchüttRemove unused autotools build system
11d7542 (-977)FAILEDcorrect: 3916 / 3922; failed: 6; 11minMatthias KrackInclude plumed into Darwin arm64 test (Apple M1)
0389982 (-978)FAILEDcorrect: 3916 / 3922; failed: 6; 16minMatthias KrackUpdate arch files (#2467)
dfa21c5 (-979)OKcorrect: 3922 / 3922; 12minMatthias Krackmpich 3.4.3 -> 4.0.3
a8fdff0 (-980)Matthias Krackplumed 2.8.0 -> 2.8.1
bc9d179 (-981)Matthias Krackcmake 3.24.2 -> 3.25.1
219e404 (-982)OKcorrect: 3922 / 3922; 11minDr. Mathieu TaillefumierUpdating SIRIUS to latest version
2d9c002 (-983)OKcorrect: 3922 / 3922; 11minMatthias KrackAdjust tolerance
59c228a (-984)OKcorrect: 3922 / 3922; 12minHarald Forbertfix extrapolation reporting bug in NNPs [lduran]
6d2808e (-985)OKcorrect: 3922 / 3922; 11minabussyFix OpenMPI toolchain
4989f36 (-986)OKcorrect: 3922 / 3922; 11minFrederick SteinRemove missing mentions of mpi2 or mpi3
0f4c3be (-987)OKcorrect: 3922 / 3922; 12minMatthias KrackRelocate shift
3dc8098 (-988)Matthias KrackRevise processing of -j flag
399e6db (-989)OKcorrect: 3922 / 3922; 10minMatthias KrackInitialize logical variables
4f5dc21 (-990)OKcorrect: 3922 / 3922; 12minMatthias KrackAllow to limit the number of tasks for the toolchain build
7c2cbad (-991)Matthias KrackIntroduce force field database for Fist
77551af (-992)Frederick SteinFix dashboard
ee2fa20 (-993)Frederick SteinFix a few missing symbols
09b7866 (-994)Frederick SteinRefactor MPI file handle
eb42053 (-995)Frederick SteinRefactor MPI window handle
1384917 (-996)Frederick SteinRefactor MPI request handle
85c589e (-997)Frederick SteinReplace an isendrecv/waitall sequence with the corresponding blocking call
a093d8a (-998)Frederick SteinRefactor comparison operators for mp_comm_type
e9b5535 (-999)Frederick SteinRefactor mp_comm_* constants
a835182 (-1000)Frederick SteinRefactor communicator handle, works with sdbg
385cb98 (-1001)Matthias KrackAdd patch for missing comma at end of line in mgga_xc_b97mv.c
dcdcc00 (-1002)Matthias KrackRemove warning because the check is now performed all keywords
63b680d (-1003)Matthias KrackPrint warning until the LIBXC issue is resolved
c43c513 (-1004)Matthias KrackEnsure keyword names of non-zero string length
a251e6e (-1005)Matthias KrackEnsure section names of non-zero string length
6de0890 (-1006)Matthias KrackRellocate USE statement
f2b21f0 (-1007)Matthias KrackCheck for LIBXC parameter names of zero-string length
0a22203 (-1008)FAILEDCompilation failedFrederick SteinEnforce blocksize to be the power of 2 if we work with ELPA
6122b45 (-1009)Matthias KrackFilter empty keywords
f5c3e57 (-1010)Matthias KrackUpdate arch files (ELPA)
eb0d6ee (-1011)Ole SchüttToolchain: Upgrade to ELPA 2022.11.001.rc2
904a2ce (-1012)Frederick SteinLimit the number of parallel communication channels to reduce the memory footprint
d8f3624 (-1013)OKcorrect: 3922 / 3922; 13minTaillefumier MathieuVarious fixes for the cmake build system
9925f6d (-1014)OKcorrect: 3922 / 3922; 13minglb96RT print
7444654 (-1015)OKcorrect: 3922 / 3922; 12minAnna HehnFurther changes for NewtonX interface
1ed20a1 (-1016)OKcorrect: 3922 / 3922; 12minMatthias KrackClean arch files from DFLAG __MPI_VERSION
54f4618 (-1017)OKcorrect: 3922 / 3922; 13minFrederick SteinImprove numerical stability and improve performance (#2440)
3c4ada8 (-1018)OKcorrect: 3922 / 3922; 13minFrederick SteinFix issues with the NVIDIA compiler (#2441)
eb88d02 (-1019)OKcorrect: 3922 / 3922; 13minabussyFix ScalaPACK toolchain
fc6d0f8 (-1020)OKcorrect: 3922 / 3922; 13minFrederick SteinDrop Support for MPI 2.0 (#2438)
415333d (-1021)OKcorrect: 3922 / 3922; 12minFrederick SteinImprove communication for RPA gradients (#2435)
682b821 (-1022)OKcorrect: 3922 / 3922; 13minFrederick SteinContinue refactoring cp_fm_p_type (#2436)
f751b4c (-1023)OKcorrect: 3922 / 3922; 13minMatthias KrackRestrict check to arch x86_64
b753bb9 (-1024)OKcorrect: 3922 / 3922; 13minJuerg HutterRemove unused parameter (#2433)
06cede5 (-1025)OKcorrect: 3922 / 3922; 13minhforbertadd missing xyz output format for helium and fixes of corner cases (#2432)
8ef42d3 (-1026)OKcorrect: 3922 / 3922; 12minOle SchüttTorch: Use CUDA backend when available
2cd2f20 (-1027)OKcorrect: 3922 / 3922; 13minJuerg HutterOptions for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431)
71e3cc1 (-1028)OKcorrect: 3918 / 3918; 13minDr. Mathieu TaillefumierRemove the troublesome cmake file
370bddd (-1029)Dr. Mathieu TaillefumierFix a licencing issue.
5724b39 (-1030)Dr. Mathieu TaillefumierAdd libtorch support to cmake build system
c025c99 (-1031)OKcorrect: 3918 / 3918; 13minOle Schütttorch: Fix buffer overflow
137256b (-1032)OKcorrect: 3918 / 3918; 12minMatthias KrackRetrieve last token
f710aec (-1033)Matthias KrackPrint system info with glibc version
43746ff (-1034)Matthias KrackSkip libtorch if glibc is too old
a856837 (-1035)OKcorrect: 3918 / 3918; 13minOle SchüttVarious small fixes to libtorch support
b3a0e82 (-1036)OKcorrect: 3918 / 3918; 12minMatthias KrackUpdate GNU/Linux arch file for libtorch
fcb0f64 (-1037)OKcorrect: 3918 / 3918; 13minOle SchüttAdd support for Torch which is needed by NequIP
72b5337 (-1038)Matthias KrackPrint system info
1999c94 (-1039)OKcorrect: 3917 / 3917; 13minMatthias KrackUse unused variable
a007b1b (-1040)OKcorrect: 3917 / 3917; 12minMatthias KrackUpdate test for aiida-cp2k (v1.5.0 -> v2.0.0b0)
9aeaa09 (-1041)OKcorrect: 3917 / 3917; 13minmattiatjprint real and imaginary parts of the MO coefficients during RTP
6e16aa4 (-1042)OKcorrect: 3917 / 3917; 13minabussyFix printing of low-scaling post-HF
a5ffd19 (-1043)OKcorrect: 3917 / 3917; 13minFrederick SteinRefactor calculation of RPA density matrix (#2418)
55e8de4 (-1044)OKcorrect: 3917 / 3917; 14minMikael SimbergFix typo in FindMKL.cmake
92831d4 (-1045)OKcorrect: 3917 / 3917; 13minOle SchüttAdjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp
05de444 (-1046)Ole SchüttDocker: Disable CUDA JIT cache for HIP tests
979a205 (-1047)OKcorrect: 3917 / 3917; 13minMatthias KrackUpdate arch files (ScaLAPACK 2.1.0 -> 2.2.1)
4f62eeb (-1048)OKcorrect: 3917 / 3917; 13minOle SchüttDocker: Upgrade HIP tests to Ubuntu 22.04
d6dd56c (-1049)OKcorrect: 3917 / 3917; 14minMatthias KrackFix #2411
87cd5d3 (-1050)Matthias KrackTry to fix #2411
e66a936 (-1051)Matthias KrackTry to make GNU fail like Intel compiler (#2411)
e3c5558 (-1052)Matthias KrackAdd POINTER attribute for admm_env
63f81a7 (-1053)FAILEDcorrect: 3877 / 3917; failed: 40; 12minOle Schütt Dashboard: Add test for CMake
8365100 (-1054)FAILEDcorrect: 3877 / 3917; failed: 40; 11minMatthias KrackRevise regtester description
09c3b81 (-1055)Matthias KrackRetire Raspberry Pi 4 regression tester
851a0f1 (-1056)FAILEDcorrect: 3877 / 3917; failed: 40; 12minTaillefumier MathieuCmake improvements
bbe71a2 (-1057)FAILEDcorrect: 3877 / 3917; failed: 40; 15minFrederick SteinAccelerate the calculation of the RPA density matrices (#2406)
393dd79 (-1058)FAILEDcorrect: 3877 / 3917; failed: 40; 13minOle SchüttDBM: Switch to realloc
2c4c288 (-1059)FAILEDcorrect: 3877 / 3917; failed: 40; 13minOle SchüttDocker: Add draft of Dockerfile.test_nvhpc
be86bd7 (-1060)Ole SchüttFix missing OpenMP variable in rpa_gw_ic.F
afe351c (-1061)Ole SchüttWorkaround for nvfortran compiler
c027d79 (-1062)FAILEDcorrect: 3877 / 3917; failed: 40; 12minMatthias KrackAdd sponsor
de0b164 (-1063)Matthias KrackAdd Apple M1 (macOS) regression tester
8fdf43c (-1064)FAILEDcorrect: 3877 / 3917; failed: 40; 12minMatthias KrackEnable checks in macOS arch files
e284e85 (-1065)FAILEDcorrect: 3877 / 3917; failed: 40; 12minMatthias KrackRename arch files
4944ef1 (-1066)FAILEDcorrect: 3877 / 3917; failed: 40; 20minSebastian MuraruUpdate tool_kit.sh
60a779e (-1067)FAILEDcorrect: 3877 / 3917; failed: 40; 11minFrederick SteinRefactor mo_set_p_type and cp_fm_p_type (#2400)
8538f92 (-1068)OKcorrect: 3917 / 3917; 13minMatthias KrackUpdate Darwin arch files
8018760 (-1069)OKcorrect: 3917 / 3917; 12minMatthias KrackNew ARM64 arch files for Apple M1 (Darwin, MacOS Ventura)
9a05e22 (-1070)Matthias KrackAdapt linker syntax for MacOS
fdee58b (-1071)OKcorrect: 3917 / 3917; 13minMatthias KrackUpdate ARM64 arch file for Apple M1 (Ventura)
d600294 (-1072)OKcorrect: 3917 / 3917; 13minOle SchüttDashboard: Add test for ARM64
7b1b5d1 (-1073)Ole SchüttDocker: Add test for ARM64
8586a61 (-1074)Ole SchüttDocker: Simplify generate_dockerfiles.py
a374e79 (-1075)OKcorrect: 3917 / 3917; 12minMatthias KrackRemove declaration of unused variable
0a00cb9 (-1076)Matthias KrackConsolidate SCCS implementation
32b3984 (-1077)OKcorrect: 3917 / 3917; 12minFrederick SteinRefactoring (#2392)
d7412ee (-1078)Ole SchüttDocker: Add draft for Dockerfile.test_cmake
9ad87fd (-1079)Frederick SteinImprove numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390)
a213519 (-1080)OKcorrect: 3917 / 3917; 13minJuerg HutterAdd ground state forces to TDDFPT forces in property calculation (#2386)
0a7d28b (-1081)OKcorrect: 3917 / 3917; 13minOle Schüttprecommit: Check copyright banner of cmake files
786bc82 (-1082)Ole Schüttprecommit: Switch from markdownlint to mdformat
f95d3a4 (-1083)Ole Schüttprecommit: Migration Docker image to artifact registry
f43f781 (-1084)OKcorrect: 3917 / 3917; 13minFrederick SteinFix dashboard (#2385)
e58a972 (-1085)FAILEDcorrect: 3906 / 3917; failed: 11; 35minFrederick SteinRefactoring (#2382)
4083d96 (-1086)OKcorrect: 3917 / 3917; 15minJuerg HutterBug Fix Output of TD forces for parallel runs (#2381)
f36b488 (-1087)OKcorrect: 3917 / 3917; 13minOle SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04
5fb3b11 (-1088)Ole SchüttToolchain: Speedup ELPA build
b0f1689 (-1089)OKcorrect: 3917 / 3917; 12minTaillefumier MathieuUse cmake to build cp2k
bb1178b (-1090)OKcorrect: 3917 / 3917; 13minJuerg HutterMore tests on GAPW Linres (#2377)
3da2cc5 (-1091)OKcorrect: 3915 / 3915; 14minFrederick SteinFix threshold
479ae5a (-1092)Frederick SteinFix group_size /= 1
0078135 (-1093)FAILEDcorrect: 3914 / 3915; wrong: 1; 14minFrederick SteinFix and improve RPA and SOS-MP2 gradients (#2375)
3a41019 (-1094)Frederick SteinFix missing library with HIP (#2356)
a3b6180 (-1095)OKcorrect: 3915 / 3915; 16minabussyUpdated Eiger arch file
d71249d (-1096)OKcorrect: 3915 / 3915; 13minMatthias KrackUpdate arch files (QUIP 0.9.10)
5c6c216 (-1097)OKcorrect: 3915 / 3915; 13minMatthias KrackUpdate arch files (ELPA 2022.05.001)
331359a (-1098)FAILEDCompilation failedOle SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache
1d3909a (-1099)Ole Schüttregtesting: Call nvidia-smi and rocm-smi when available
10874d4 (-1100)FAILEDCompilation failedJuerg HutterGAPW ADMM Linres: bugfixes (#2371)
26c4836 (-1101)FAILEDCompilation failedOle SchüttToolchain: Upgrade to ELPA 2022.05.001
3afb8bf (-1102)OKcorrect: 3904 / 3904; 13minOle SchüttToolchain: Upgrade to QUIP 0.9.10
34639cb (-1103)OKcorrect: 3904 / 3904; 13minabussyRPA| Use QS%EPS_PGF_ORB for 3c ints/derivs
bdcfe89 (-1104)OKcorrect: 3904 / 3904; 11minJuerg HutterK ADMM basis (#2367)
2940f7c (-1105)OKcorrect: 3904 / 3904; 11minJuerg HutterNew algorithm to calculate particle states in NTO analysis (#2366)
cb0f57c (-1106)OKcorrect: 3904 / 3904; 13minJuerg HutterFix printing of forces (restrict to single thread) (#2365)
b050198 (-1107)OKcorrect: 3904 / 3904; 13minJuerg HutterExcited state forces as property in TDDFT (#2363)
4ad85c1 (-1108)OKcorrect: 3902 / 3902; 13minMatthias KrackUpdate arch files (LIBXC 6.0.0)
9400c5a (-1109)OKcorrect: 3902 / 3902; 11minFrederick SteinBump LibXC to version 6.0.0 (#2358)
5ffa32a (-1110)OKcorrect: 3902 / 3902; 13minAlfio LazzaroUpdate README.md
8d96446 (-1111)OKcorrect: 3902 / 3902; 13minMatthias KrackUpdate arch file
672e157 (-1112)OKcorrect: 3902 / 3902; 11minMatthias KrackDefine FFTW_ROOT if not set yet
26e92f6 (-1113)Matthias KrackFix for FFTW detection
a82625b (-1114)OKcorrect: 3902 / 3902; 13minabussyRPA| Very minor memory opt in low-scaling forces
655fccd (-1115)OKcorrect: 3902 / 3902; 13minOle Schüttpw: Add missing ifdefs for __NO_OFFLOAD_PW
1f91672 (-1116)Ole SchüttStop using OpenMP in .cu files to accommodate HIP
e6ae667 (-1117)OKcorrect: 3902 / 3902; 13minMatthias KrackFix undefined reference to pw_release
7d91dcf (-1118)abussyAdapted RI-HFX single node benchmark input
cea20fb (-1119)Juerg HutterGAPW: towards response and TDDFT forces (#2345)
16f0f40 (-1120)OKcorrect: 3901 / 3901; 12minFrederick SteinFix conventions
5c163be (-1121)OKcorrect: 3901 / 3901; 13minJuerg HutterActive Space Interface: update to latest version (Max) (#2346)
e64daf4 (-1122)OKcorrect: 3894 / 3894; 11minmattiatjRTP gauges (#2343)
5277e49 (-1123)OKcorrect: 3891 / 3891; 13minFrederick SteinContinue refactoring of pw_type (#2340)
c46dbb5 (-1124)OKcorrect: 3891 / 3891; 13minFrederick SteinFix regtests
602e593 (-1125)FAILEDcorrect: 3890 / 3891; failed: 1; 13minabussyRI-HFX| more consistent GPU memory usage SCF/force
c173108 (-1126)FAILEDcorrect: 3890 / 3891; failed: 1; 11minFrederick SteinWFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339)
aeeea1b (-1127)OKcorrect: 3891 / 3891; 11minOle SchüttAdjust tolerance of QS/regtest-dcdft-force/N2_t08.inp
ee6c3aa (-1128)OKcorrect: 3891 / 3891; 11minOle SchüttOffload: Fix enum vs int mix-up
9c6658e (-1129)OKcorrect: 3891 / 3891; 11minOle SchüttAdjust tolerance of TABPOT tests
dab83a3 (-1130)Ole SchüttAdd qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set()
423c700 (-1131)Ole SchüttAvoid passing NULL() to xc_calc_2nd_deriv()
292dde1 (-1132)Ole SchüttMake cell_to_index OPTIONAL in build_core_ppl/ppnl
cf8611f (-1133)Ole SchüttMake charges OPTIONAL in write_fist_particle_coordinates()
064a506 (-1134)Ole SchüttConventions: Add check for passing NULL() as argument
c613f8c (-1135)Ole SchüttConventions: Add types to analyze_gfortran_ast.py
a8d1194 (-1136)Ole SchüttConventions: Reformat analyze_gfortran_ast.py
f51da1b (-1137)FAILEDcorrect: 3889 / 3891; wrong: 2; 11minFrederick SteinPrevent case that ortho is not associated
6df1cbb (-1138)FAILEDcorrect: 3889 / 3891; wrong: 2; 11minDa TengForcefield: Add table potential type TABPOT
829ad49 (-1139)OKcorrect: 3887 / 3887; 11minFrederick SteinRemove null pointers if they are passed as optional arguments (#2332)
e4f847e (-1140)OKcorrect: 3887 / 3887; 13minOle SchüttAdd missing libint dependency to DC-DFT and EC tests
26180e8 (-1141)OKcorrect: 3887 / 3887; 13minabussyRI-HFX| better memory usage when printing RI-HFX
8c0411e (-1142)OKcorrect: 3887 / 3887; 12minMatthias KrackResort to leak check only
5278d96 (-1143)Matthias KrackResort to leak check only
91e7af0 (-1144)OKcorrect: 3887 / 3887; 13minFabian BelleflammeEC| Adjust regtest and coding convention
e7ab7ad (-1145)OKcorrect: 3887 / 3887; 13minMatthias KrackDisable libvori and libxsmm explicitly for Darwin-aarch64
f5e83b7 (-1146)OKcorrect: 3887 / 3887; 13minTiziano Müllerdata: add pob-rev2 basis sets and ECP (#2315)
eb72e4c (-1147)OKcorrect: 3887 / 3887; 13minfbelleEC| Variational Density-Corrected DFT (DFT) (#2322)
454c284 (-1148)OKcorrect: 3836 / 3836; 13minMatthias KrackFix invalid FFTW include path
4505659 (-1149)FAILEDcorrect: 2728 / 2791; failed: 63; 48minFrederick SteinFix convention checker and threshold (#2324)
c2dc0ed (-1150)OKcorrect: 3836 / 3836; 19minFrederick SteinMake pointers contiguous to fix gcc8 (#2319)
b41f84f (-1151)OKcorrect: 3836 / 3836; 13minabussyRI-HFX| minor memory usage improvement
8b06a4d (-1152)OKcorrect: 3836 / 3836; 13minMatthias KrackAdd toolchain flag for MPICH device
77a50e6 (-1153)OKcorrect: 3836 / 3836; 12minFrederick SteinFix intel compiler
68e7d5f (-1154)FAILEDCompilation failedOle SchüttToolchain: Hardcode cp2k.org in download helper
d6c4295 (-1155)Ole SchüttToolchain: Download all package from cp2k.org
efffbaa (-1156)Ole SchüttToolchain: Remove options for installing development versions
8ad26fd (-1157)FAILEDCompilation failedFrederick SteinRefactor the PW package (#2316)
9368edd (-1158)OKcorrect: 3836 / 3836; 13minMatthias KrackFix generic build for ELPA
b7650e8 (-1159)Matthias KrackEnable toolchain build for target CPU with Intel
5e8e3f3 (-1160)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
1f20e2b (-1161)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
270e00f (-1162)Matthias KrackEnable toolchain build for target CPU
a1070fe (-1163)OKcorrect: 3836 / 3836; 13minMatthias KrackUpdate arch files
38c8f40 (-1164)Matthias KrackMove -fsanitize flag
e2bd27a (-1165)OKcorrect: 3836 / 3836; 13minMatthias KrackUpdate arch file for leak check
848fd4f (-1166)OKcorrect: 3836 / 3836; 12minMatthias KrackFix syntax error
2616d1f (-1167)OKcorrect: 3836 / 3836; 13minOle SchüttDashboard: Add address sanitizer test
df0696d (-1168)Ole SchüttMake address sanitizer happy
faca744 (-1169)Ole SchüttDocker: Add address sanitizer test
99df2e6 (-1170)OKcorrect: 3836 / 3836; 13minMatthias KrackUpdate arch file
a07564e (-1171)OKcorrect: 3836 / 3836; 11minMatthias KrackSwitch to latest cmake release 3.24.2
78096bc (-1172)OKcorrect: 3836 / 3836; 11minMatthias KrackSwitch to latest OpenMPI release 4.1.4
2a8b4f8 (-1173)OKcorrect: 3836 / 3836; 18minMatthias KrackSwitch to latest GNU compiler release 12.2.0
b3da734 (-1174)OKcorrect: 3836 / 3836; 13minFrederick SteinRefactor accessing components of the matrix struct
556e6c8 (-1175)OKcorrect: 3836 / 3836; 13minFrederick SteinFurther refactoring of the fm package (#2294)
fb438e6 (-1176)OKcorrect: 3836 / 3836; 13minMatthias KrackMake exponent integer and add more validity checks
948733f (-1177)OKcorrect: 3836 / 3836; 12minabussyRI-HFX| Added PRINT section for density and RI integrals
6aa78c0 (-1178)OKcorrect: 3836 / 3836; 12minMatthias KrackReduce runtime for performance tests
4373476 (-1179)OKcorrect: 3836 / 3836; 12minMatthias KrackUpdate dashboard (CRAY performance tests)
cd30829 (-1180)OKcorrect: 3836 / 3836; 11minMatthias KrackRetire Intel 22.1 regression tester
1ca6ba6 (-1181)OKcorrect: 3836 / 3836; 12minDr. Mathieu TaillefumierAdd extra check for mutually exclude giving U (or J) and U_MINUS_J parameters
378308f (-1182)Dr. Mathieu TaillefumierRemove unnecessary check
821529d (-1183)Dr. Mathieu TaillefumierMinor changes
80f9abb (-1184)Dr. Mathieu TaillefumierRemove __SIRIUS conditional code
86aeba6 (-1185)Dr. Mathieu TaillefumierEnable sirius support of dft+U
e711b3a (-1186)OKcorrect: 3836 / 3836; 11minOle SchüttDocker: Fix and update Intel oneAPI test
561bb86 (-1187)Matthias KrackAdd Wigner 3-j symbols
d529ce5 (-1188)OKcorrect: 3836 / 3836; 20minabussyUpdated Eiger arch file
60e7897 (-1189)Ole SchüttRemove unnecessary critical regions to help ifx compiler
70ce0ff (-1190)OKcorrect: 3836 / 3836; 12minJuerg HutterxTB short range Coulomb: use special neighbor list (#2287)
fd7edf4 (-1191)OKcorrect: 3836 / 3836; 12minOle SchüttDBM: Add HIP support to standalone Makefile
abf5dcc (-1192)OKcorrect: 3836 / 3836; 13minFrederick SteinFix convention checks
49635b3 (-1193)OKcorrect: 3836 / 3836; 12minMatthias KrackUpdate arch files (COSMA v2.6.1 -> v2.6.2)
bd915bf (-1194)OKcorrect: 3836 / 3836; 11minFrederick SteinAdd interface to COSMA's pzgemm (#2283)
a629d24 (-1195)OKcorrect: 3836 / 3836; 12minFrederick SteinBump COSMA to version 2.6.2
4ddb46c (-1196)OKcorrect: 3836 / 3836; 12minOle SchüttFix conventions suppression for cp_fm_gemm
594a1fd (-1197)OKcorrect: 3836 / 3836; 13minFrederick SteinFix intent of POINTER
b201fcf (-1198)OKcorrect: 3836 / 3836; 13minFrederick SteinAdd switch for local DGEMM calls (#2279)
240b584 (-1199)OKcorrect: 3836 / 3836; 11minFrederick SteinRemoval of never used parameter and process maps (#2278)
d348ce2 (-1200)OKcorrect: 3836 / 3836; 12minFrederick SteinRefactoring of the fm module (#2277)
bee770e (-1201)OKcorrect: 3836 / 3836; 13minFrederick SteinReduce communication of degenerate part of MP2 (#2276)
67eb5b1 (-1202)OKcorrect: 3836 / 3836; 13minabussyLow-scaling post-HF| fix small bug with sparsity pattern of density matrices
6ab37bb (-1203)OKcorrect: 3836 / 3836; 11minFrederick SteinFix thresholds
d56aa67 (-1204)OKcorrect: 3836 / 3836; 11minFrederick SteinAdd RPA gradients (#2271)
762a309 (-1205)FAILEDcorrect: 2826 / 2880; failed: 54; 40minJuerg HutterxTB and sTDA cutoff for short range Coulomb term (#2273)
eb97e8d (-1206)Taillefumier MathieuSIRIUS: Add support for libvdwxc
6a17118 (-1207)Ole SchüttAdjust thresholds in tests/QS/regtest-gapw-4
98100e4 (-1208)OKcorrect: 3845 / 3845; 12minMatthias KrackFix folder name
78e4212 (-1209)OKcorrect: 3845 / 3845; 12minabussyStore derivative 3c tensors in compressed format
332c91b (-1210)OKcorrect: 3845 / 3845; 12minJuerg HutterInput for nproc<=4 consistent (#2266)
7ff32b6 (-1211)FAILEDcorrect: 3844 / 3845; wrong: 1; 13minOle SchüttToolchain: Switch to official spglib repro
bccce06 (-1212)FAILEDcorrect: 3844 / 3845; wrong: 1; 12minJuerg HutterRaman Intensities for harmonic vib. analysis (Beliz) (#2263)
f35f786 (-1213)OKcorrect: 3844 / 3844; 12minMatthias KrackUpdate arch files
350aa13 (-1214)FAILEDcorrect: 5 / 58; failed: 53; 0minOle SchüttAdjust NUM_FV_STATES in He-full-potential.inp
5fccb25 (-1215)Ole SchüttInput: Add check against empty enum labels
ded91ae (-1216)Ole SchüttToolchain: Upgrade to SIRIUS 7.3.2
974e9e8 (-1217)OKcorrect: 3844 / 3844; 12minJannik Buhrfix typo in docstring
6510372 (-1218)OKcorrect: 3844 / 3844; 11minOle SchüttRemove pre-commit-config.yaml, use 'make pretty' instead
c3da73e (-1219)Ole SchüttDBM: Touchup find_best_nrow_shards and tests
f8fdf65 (-1220)OKcorrect: 3844 / 3844; 13minalazzaroInclude Mi250 GPU
f96081f (-1221)OKcorrect: 3844 / 3844; 12minAlfio LazzaroAdd Mi250 GPU support (#2255)
d96d251 (-1222)OKcorrect: 3844 / 3844; 11minOle SchüttDBM: Change hash function to Cantor pairing
e50bdd6 (-1223)Ole SchüttDBM: Add checksum validation to miniapp
245edd6 (-1224)Ole SchüttDBM: Switch to 2D sharding for better OpenMP data locality
d084757 (-1225)OKcorrect: 3844 / 3844; 11minMatthias KrackAdd abort message
da366e2 (-1226)OKcorrect: 3844 / 3844; 12minMatthias KrackAdjust tolerance
8bb6afe (-1227)OKcorrect: 3844 / 3844; 12minOle SchüttDBM: Add extra brackets to make icc happy
260e8c7 (-1228)Ole SchüttDBM: Re-add lost 4x4x4 benchmark
2174242 (-1229)FAILEDcorrect: 3769 / 3826; failed: 57; 28minMatthias KrackFix INTENT attribute
58f0607 (-1230)Frederick SteinSpecialize calculate_wavefunction to a single gaussian (#2247)
a525afc (-1231)FAILEDcorrect: 3774 / 3833; failed: 59; 48minMatthias KrackAdd test for Intel/MKL 22.2 (2021.6.0)
5127a7d (-1232)FAILEDcorrect: 3774 / 3833; failed: 59; 48minMatthias KrackFix INTENT attribute

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Page last updated: 2024-05-22T12:30:14