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Timing Distribution

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CommitStatusSummaryAuthorCommit Message
c5411e0 (0)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Migrate ssmp test to CMake
3ae08ec (-1)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Add libxsmm and spglib to Ubuntu based tests
ee725ff (-2)OKcorrect: 4193 / 4193; 10minHans Pabstdbm: leverage MPI_Alloc_mem/MPI_Free_mem (#3413)
be1f588 (-3)OKcorrect: 4193 / 4193; 10minHans Pabstabc_contract_xsmm code cleanup and comments
f30e229 (-4)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Migrate ASE, AiiDA, i-PI, and Gromacs tests to CMake
1bee5d4 (-5)OKcorrect: 4193 / 4193; 10minMatthias KrackAdd -ld_classic linker flag only for Darwin arm64
9843133 (-6)OKcorrect: 4193 / 4193; 10minMatthias KrackAdd -ld_classic linker flag for Darwin-arm64
3e3454a (-7)Matthias KrackStay with gcc version 13 for the time being
3b1562d (-8)OKcorrect: 4193 / 4193; 10minMatthias KrackOpenBLAS 0.3.26 -> 0.3.27
1425fcd (-9)OKcorrect: 4193 / 4193; 10minFrederick SteinPW: Push FFT normalization downstream
2547ecc (-10)Frederick SteinPW: Use constants to pass FFT direction
e14b23f (-11)Frederick SteinPW: Drop non-cartesian communicator in favor of the cartesian one
1295dfb (-12)Frederick SteinMerge pw_grid_create and pw_grid_setup
20da4d9 (-13)OKcorrect: 4193 / 4193; 10mindependabot[bot]Bump jinja2 from 3.1.3 to 3.1.4 in /tools/precommit
a98737d (-14)OKcorrect: 4193 / 4193; 10mindependabot[bot]Bump werkzeug from 3.0.1 to 3.0.3 in /tools/precommit
e39d237 (-15)OKcorrect: 4193 / 4193; 10minHans Pabst* Removed reductions determining buffer-sizes and removed initial allocation at call-side - Determining any maximum buffer-size at call-side removed. - Allocation at call-side removed.
9381559 (-16)Hans Pabst* Allocate work buffers internal to abc_contract_xsmm - Determining any maximum buffer-size at call-side can be removed later - Allocation at call-side can be removed later
ba355aa (-17)Hans Pabst* Internalize allocation in abc_contract_xsmm - Deallocate ccp_buffer and cpp_buffer in principle (ALLOCATABLEs are deallocated when scope of declaration is left). - Code/format cleanup. * TODO - Adjust abc_contract_xsmm to always follow an optimal contraction flow (independent of buffer size). - Investigate abc_contract_xsmm to optionally write final result right away (flexible stride). - Investigate combining abc_contract_xsmm and abc_contract.
f937018 (-18)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Upgrade CMake test to Ubuntu 24.04
374b731 (-19)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Migrate minimal test to CMake
1aa8b44 (-20)OKcorrect: 4193 / 4193; 10minOle SchüttFix version in CMakeLists.txt
db03bd3 (-21)Ole SchüttDocker: Migrate GCC tests to CMake
b1f098b (-22)OKcorrect: 4193 / 4193; 9minOle SchüttFix conventions after upgrade to GCC 13
aeba166 (-23)OKcorrect: 4193 / 4193; 9minHans PabstOptimal contraction flow in ab_contract
4b87d2f (-24)OKcorrect: 4193 / 4193; 9minMia SchambeckFix small typo in spectral function code
2a57904 (-25)OKcorrect: 4193 / 4193; 10minOle SchüttFix doxygen build
95a2470 (-26)OKcorrect: 4193 / 4193; 9minHans PabstReduced intermediate/temporary memory consumption of abc_contract
908860e (-27)OKcorrect: 4193 / 4193; 10minHans PabstFixed leading dimensions of #3380 in BLAS based code-path (#3388)
fef33bd (-28)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Fix i386 test
41b088e (-29)OKcorrect: 4193 / 4193; 10minOle SchüttDashboard: Add test for GCC 13
7137784 (-30)OKcorrect: 4193 / 4193; 10minOle SchüttRegtesting: Handle unparsable results
4dbdcdf (-31)OKcorrect: 4193 / 4193; 10minOle Schüttprecommit: Upgrade to Ubuntu 24.04
2872709 (-32)OKcorrect: 4193 / 4193; 10minOle SchüttDocker: Upgrade to Ubuntu 24.04
3add494 (-33)OKcorrect: 4193 / 4193; 10minMathieu Taillefumier[PWDFT] SIRIUS returns -T S for the entropic term
b92d9c7 (-34)OKcorrect: 4193 / 4193; 10minHans PabstRevised tensor contractions (#3380)
db3ef62 (-35)OKcorrect: 4193 / 4193; 10minJuerg HutterCheck for not supported stress tensor in TDDFT (#3377)
25edd69 (-36)Hans PabstDBM: OpenCL implementation (#3375)
17d3be3 (-37)OKcorrect: 4193 / 4193; 10minHans PabstExtra argument about number of repetitions of a kernel
6a2e663 (-38)OKcorrect: 4193 / 4193; 9minCristian LeAdd Badges!
9dbea54 (-39)OKcorrect: 4193 / 4193; 9minLogan WardIntroduce SETPOSFILE as a command in cp2k_shell
613b5c7 (-40)OKcorrect: 4193 / 4193; 10minmarcellaEMD: output (#3373)
cd0efa8 (-41)OKcorrect: 4193 / 4193; 10minIlyaFedRemove regtest for print Wannier and Cube in LOW SPIN ROKS
f75843a (-42)IlyaFedSet CPABORT to PRINT MO_CUBES and WANNIER_CENTERS in the LOW SPIN ROKS method
94519a5 (-43)IlyaFedFixed an error in the output of MO for ROKS
34ef472 (-44)OKcorrect: 4195 / 4195; 10minHans PabstAccept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90
632bbc2 (-45)OKcorrect: 4195 / 4195; 10minJuerg HutterHFXLR using erfx/x potential (#3370)
ccc2433 (-46)OKcorrect: 4195 / 4195; 10minCristian LeSynchronize with Fedora downstream
7a36141 (-47)Ole SchüttToolchain: Verify checksum of DeePMD tar-ball
b279b6b (-48)OKcorrect: 4195 / 4195; 9minMatthias KrackIntel oneapi-hpckit 2023.2.1 -> 2024.0.1
b75b835 (-49)OKcorrect: 4195 / 4195; 10minAndrey SinyavskiyTODO comment
df33e8b (-50)Andrey Sinyavskiypretty
b813477 (-51)Andrey SinyavskiyTwo new subroutines which give correct determinant signs even in parallel environment with any number of ranks and threads
adfb00c (-52)OKcorrect: 4195 / 4195; 10minHans PabstSlightly revised build_3c_integrals (#3360)
1f285aa (-53)OKcorrect: 4195 / 4195; 10minHans PabstBetter leverage mathconstants module (#3359)
b195825 (-54)OKcorrect: 4195 / 4195; 10minFrederick SteinMP2: Fix block size
e7e05ae (-55)OKcorrect: 4195 / 4195; 9minMia SchambeckAdd option to export GW spectral function only for specific levels
fc01726 (-56)OKcorrect: 4195 / 4195; 10mindependabot[bot]Bump gunicorn from 21.2.0 to 22.0.0 in /tools/precommit
1a29073 (-57)OKcorrect: 4195 / 4195; 10minmarcellaE-field restart and output (#3354)
e5fdd81 (-58)OKcorrect: 4195 / 4195; 9minFrederick SteinAS: Add truncated Coulomb potential
0f64430 (-59)Frederick SteinAS: Perform second contraction step with FM instead of DBCSR
b977e33 (-60)OKcorrect: 4195 / 4195; 9minAndreas KnüpferFix format in benchmark input file
10d5862 (-61)OKcorrect: 4195 / 4195; 10minOle SchüttManual: Add support for youtube videos
0c0c0a7 (-62)OKcorrect: 4195 / 4195; 10minMatthias KrackUpdate arch files
1b0cf29 (-63)FAILEDCompilation failedMatthias KrackRemove false warning
2ed94b8 (-64)OKcorrect: 4195 / 4195; 10minFrederick SteinRemove BROYDEN_MIXING_NEW option (#3346)
3204c26 (-65)OKcorrect: 4195 / 4195; 10minMatthias KrackSync pseudopotential database files with cp2k-data repository
f529a54 (-66)OKcorrect: 4195 / 4195; 10minMatthias KrackFix logic
bfb26d4 (-67)Matthias KrackCheck first if file exists
58e3e09 (-68)OKcorrect: 4195 / 4195; 10minCristian Lefedora: Optimize builds (#3268)
30f14bb (-69)OKcorrect: 4195 / 4195; 10minMatthias KrackUpdate arch files
d886f95 (-70)Matthias KrackHDF5 rollback to version 1.14.2
e659f8d (-71)Matthias KrackUpdate Darwin arch file for HDF5
1fff5d3 (-72)Matthias KrackAdd libsz only if available
d9129d6 (-73)Matthias KrackHDF5 1.14.2 -> 1.14.3; use cmake
18d5567 (-74)OKcorrect: 4195 / 4195; 10minCristian LeUpdate spack spglib
bc51660 (-75)Cristian LeUse upstream spglib interface
e73a9c7 (-76)OKcorrect: 4195 / 4195; 10minBelizSertcanImprove element comparison in reftraj
7e88900 (-77)OKcorrect: 4193 / 4193; 10minRocco MeliUpgrade to DLA-Future 0.4.0
0de0cc2 (-78)OKcorrect: 4193 / 4193; 10minMatthias KrackChange build type for spglib from Release to RelWithDebInfo
a9c8be5 (-79)Matthias KrackCMake 3.28.1 -> 3.29.0
330c21a (-80)OKcorrect: 4193 / 4193; 10minMia SchambeckFix spectral function for evGW0
e998838 (-81)OKcorrect: 4193 / 4193; 10minTaillefumier Mathieu[PWDFT] Print the free energy (#3336)
f7c1873 (-82)OKcorrect: 4193 / 4193; 10minMax GramlBSE: Fix conventions
e3caab8 (-83)OKcorrect: 4193 / 4193; 10minOle SchüttAdjust 5 regtests
05e7fda (-84)OKcorrect: 4193 / 4193; 10minMax GramlAdd methods section for Bethe-Salpeter
719f941 (-85)OKcorrect: 4193 / 4193; 11minMathieu Taillefumier[cmake] Fix a typo
ffcbeb7 (-86)OKcorrect: 4193 / 4193; 9mindependabot[bot]Bump black from 23.11.0 to 24.3.0 in /tools/precommit
0cb0118 (-87)OKcorrect: 4193 / 4193; 10minMatthias KrackDrop spglib in gcc8 test
c107214 (-88)Matthias KrackDisable SPGLIB tests
2b5f929 (-89)Matthias KrackSPGLIB 1.16.2 -> 2.3.1
aa4adac (-90)OKcorrect: 4193 / 4193; 10minHans PabstDBM: introduced OpenCL support (#3321)
b59d163 (-91)OKcorrect: 4193 / 4193; 10minHans PabstLegacy build_dbcsr cleanup (#3319)
ae6dcbd (-92)OKcorrect: 4193 / 4193; 10minJuerg HutterTDDFT State Following (#3320)
14aa9ca (-93)OKcorrect: 4193 / 4193; 10minAlfio LazzaroUpdate DBCSR
4b070db (-94)OKcorrect: 4193 / 4193; 10minHans PabstOffload: support OpenCL
5f6c7e9 (-95)OKcorrect: 4193 / 4193; 10minMatthias KrackTiled-MM v2.2 -> v2.3
cebb65e (-96)OKcorrect: 4193 / 4193; 10minMatthias KrackOpenBLAS 0.3.25 -> 0.3.26
5975982 (-97)OKcorrect: 4193 / 4193; 10minMatthias KrackUpdate arch file (disentangle spla and sirius build)
21952e7 (-98)Matthias KrackUpdate arch file (disentangle spla and sirius build)
52048db (-99)Matthias KrackUpdate arch file (disentangle spla and sirius build)
9f42ed8 (-100)Matthias KrackUpdate arch file (disentangle spla and sirius build)
13b5917 (-101)Matthias KrackUpdate arch file (disentangle spla and sirius build)
ded7274 (-102)OKcorrect: 4193 / 4193; 10minHans PabstDBM: introduced command line options for miniapp and adjusted some code format
990486a (-103)OKcorrect: 4193 / 4193; 10minOle SchüttFix deadlock in build_core_ppnl
2814a74 (-104)OKcorrect: 4193 / 4193; 10minOle SchüttBSE: Fix conventions
183cd10 (-105)OKcorrect: 4193 / 4193; 10minOle SchüttDisable ELPA for tests/QS/regtest-almo-2/ion-pair.inp
6a30819 (-106)FAILEDcorrect: 4192 / 4193; failed: 1; 12minMax GramlBethe Salpeter equation for molecules (#3308)
cdee4f2 (-107)FAILEDcorrect: 4190 / 4191; failed: 1; 12minMatthias KrackInclude SpLA lib explicitly
8976884 (-108)FAILEDcorrect: 4190 / 4191; failed: 1; 12minJuerg HutterRemove auto basis option for ADMM (#3307)
2204749 (-109)FAILEDcorrect: 4190 / 4191; failed: 1; 12minmarcellabug fix in reading a repeated input keyword (#3304)
dca71f4 (-110)FAILEDcorrect: 4190 / 4191; failed: 1; 13minJuerg HutterImprove TDDFPT output for MD and state following (#3302)
0833382 (-111)FAILEDcorrect: 4190 / 4191; failed: 1; 13minmarcellaprojection on reference in RTP (#3298)
dd7ddc2 (-112)FAILEDcorrect: 4190 / 4191; failed: 1; 12minJuerg HutterBug fix tapering function for HFX LR (#3300)
8b9dca2 (-113)FAILEDcorrect: 4190 / 4191; failed: 1; 13minAndre Borrforsfixed typo in density print key
9dbc35b (-114)FAILEDcorrect: 4190 / 4191; failed: 1; 12minBelizSertcanoption to change the unit of HFXLR cutoff radius (#3295)
38a20dc (-115)FAILEDcorrect: 4190 / 4191; failed: 1; 12minOle SchüttRename reference Graml2023 to Graml2024
7c94dfa (-116)André Nyberg Borrforsrestructure E_DENSITY_CUBE printing procedure and default behavior (#3289)
5d0137b (-117)FAILEDcorrect: 4188 / 4189; failed: 1; 13minHans PabstFixed some typos in code comments and abort messages
17b9f55 (-118)Hans PabstMake use of SIMD directives
b664c11 (-119)FAILEDcorrect: 4188 / 4189; failed: 1; 13minHans PabstVarious smaller fixes or improvements
39d9274 (-120)JWilhelmupdate reference Graml2023
de63a46 (-121)JWilhelmAdjust TEST_FILES for printing the GW eigenvalues for a reduced number of k-points
622040b (-122)JWilhelmuse k <-> -k symmetry to reduce k-points for GW DOS and LDOS
b765ff6 (-123)FAILEDcorrect: 4188 / 4189; failed: 1; 12minHans PabstAvoid invariant hash-calculation.
904d571 (-124)FAILEDcorrect: 4188 / 4189; failed: 1; 12minJuerg HutterPrimitives for MinBas expansion can be set in input (#3288)
45cb7bc (-125)FAILEDcorrect: 4188 / 4189; failed: 1; 12minAndre Borrforsadd option to ignore core charge when printing density cube
613b517 (-126)FAILEDcorrect: 4188 / 4189; failed: 1; 12minOle SchüttManual: Update description of xc section
39e565f (-127)FAILEDcorrect: 4188 / 4189; failed: 1; 13minOle SchüttManual: Set TOC maxdepth=2 in subfolder indexes
a608be7 (-128)Ole SchüttStabilize tests/QS/regtest-almo-2/ion-pair.inp
1242c8f (-129)Ole SchüttIncrease ScaLAPACK default block size to 64
5417965 (-130)OKcorrect: 4189 / 4189; 10minOle SchüttFist: Fix segfault for systems without dihedrals
0f47048 (-131)Ole SchüttManual: Create folder for Optical Spectroscopy
143fc55 (-132)OKcorrect: 4188 / 4188; 11minOle Schütt Manual: Create folder for Hartree-Fock Exchange
4c9fa10 (-133)OKcorrect: 4188 / 4188; 10minOle SchüttManual: Add placeholder page for Delta SCF method
5fc55b2 (-134)Ole SchüttManual: Migrate howto:rtp_field_xas from wiki (Orig. Author: Guillaume Le Breton)
88f4f8a (-135)Ole SchüttManual: Migrate howto:delta_kick from wiki (Orig. Author: Guillaume Le Breton)
091ac2d (-136)Ole SchüttManual: Create folder for X-Ray Spectroscopy
9fa292d (-137)OKcorrect: 4188 / 4188; 10minJuerg HutterStop calculation if nl-vdW functionals are requested for Energy Correction (#3278)
47690d8 (-138)OKcorrect: 4188 / 4188; 10minJuerg HutterUncontracted basis option for HFXSR (#3276)
d3f223a (-139)OKcorrect: 4187 / 4187; 9minMatthias Krackcp2k -> cp2k_shell
3c67c05 (-140)Matthias KrackNew ASE config file syntax and default name
5657867 (-141)OKcorrect: 4187 / 4187; 10minJuerg HutterTDA Kernel methods (#3273)
7d0f9bf (-142)OKcorrect: 4185 / 4185; 10minRocco MeliUse computed eigenvectors instead of required eigenvectors to determine ScaLAPACK fallback (#3270)
41a4030 (-143)OKcorrect: 4185 / 4185; 10minFrederick SteinFix conventions (#3272)
728ff8f (-144)OKcorrect: 4185 / 4185; 10minMatthias KrackLine length shortened
ac3fa93 (-145)Matthias KrackCode simplified and hint added
7eeddba (-146)OKcorrect: 4185 / 4185; 10minFrederick SteinFix branches to calculate dot products of grids
aae5287 (-147)Frederick SteinConvert implicit type conversions to explicit ones Prevents bugs with the Intel compiler on several threads
c91d761 (-148)Frederick SteinMake poisson solver more flexible regarding auxiliary densities similar to what was already available
89c9722 (-149)Frederick SteinFix GPU build
7da0ce1 (-150)Frederick SteinRemove pw_transfer in favor of an interface
5b5dd0e (-151)Frederick SteinRemove REALSPACE and RECIPROCALSPACE
3ee6439 (-152)Frederick SteinRemove REALDATA3D
383c4fa (-153)Frederick SteinConvert all C1D grids
8bd29a5 (-154)Frederick SteinRedirect intermediate routines to the new ones, Convert R1D and C3D entirely
29fe219 (-155)Frederick SteinAdd new pw types, adjust different interfaces
9ca7d5e (-156)Cristian LeAdd Fedora packaging via packit
ac0226e (-157)OKcorrect: 4185 / 4185; 11minJuerg HutterGe-At MOLOPT UZH basis sets update (#3266)
e2c8b65 (-158)OKcorrect: 4185 / 4185; 11minMathieu Taillefumier[SIRIUS] fix invalid memory access
99544d1 (-159)OKcorrect: 4185 / 4185; 10minJuerg HutterCurrent (#3264)
38c209c (-160)OKcorrect: 4185 / 4185; 10minJuerg HutterUpdate README.md
14e4311 (-161)OKcorrect: 4185 / 4185; 10minAndre Borrforsadded print key for RTP/EMD energy components
5b318d8 (-162)OKcorrect: 4185 / 4185; 10minTaillefumier MathieuFix uninitialized variable (#3261)
26e5994 (-163)OKcorrect: 4184 / 4184; 9minMatthias KrackFix arch file (add HDF5 explicitly)
577b676 (-164)OKcorrect: 4184 / 4184; 10minMatthias KrackRevert #3247
224389f (-165)OKcorrect: 4184 / 4184; 11minMatthias KrackAdapt tolerances for testing
0f1b82f (-166)OKcorrect: 4184 / 4184; 10minRocco Melifix cmake relwithdebinfo build
94016fe (-167)OKcorrect: 4184 / 4184; 10minOle SchüttManual: Add links to RI-HFX page
8dc197e (-168)OKcorrect: 4184 / 4184; 10minOle SchüttDocker: Fix i-PI test
a1add34 (-169)OKcorrect: 4184 / 4184; 10minMatthias KrackAccelerate slow tests; add debug tags in output
3fb1386 (-170)OKcorrect: 4184 / 4184; 11minMatthias KrackInclude DeePMD into testing
1aa3ad7 (-171)OKcorrect: 4184 / 4184; 11minMatthias KrackDrop testing of Sirius on Piz Daint (daint-gpu)
8d2419c (-172)OKcorrect: 4184 / 4184; 10minOle SchüttMPI: Remove CONTIGUOUS from mp_free_mem to work around Flang bug
b8aa4e1 (-173)OKcorrect: 4184 / 4184; 10minabussyLow-scaling post-HF documentation
f924fb4 (-174)abussyFix minor RI-HFX forces bug
aa911b9 (-175)OKcorrect: 4184 / 4184; 11minJuerg HutterEnable density matrix and KS matrix output in DFTB/xTB (#3240)
0e1ed63 (-176)OKcorrect: 4184 / 4184; 11minMatthias KrackUpdate reference values
f016af2 (-177)Matthias KrackDo not change occupied MOs before printout
d90c47c (-178)FAILEDcorrect: 4183 / 4184; wrong: 1; 10minabussyRI-HFX (incl. k-points) docs/tuto
d6c1e18 (-179)OKcorrect: 4184 / 4184; 11minrobinzybupdate CP2K arch file with deepmd for Piz Daint, CSCS, GPU partition
3754164 (-180)OKcorrect: 4184 / 4184; 10minMatthias KrackAdapt tolerance
bfded9a (-181)OKcorrect: 4184 / 4184; 10minOle SchüttToolchain: Add leak suppression for DeePMD
22538ec (-182)OKcorrect: 4184 / 4184; 11minMatthias KrackPrint virtual orbital information with OT only after SCF convergence
d9ee689 (-183)OKcorrect: 4184 / 4184; 11minabussyTDDFPT forces regtest update
0907a84 (-184)OKcorrect: 4184 / 4184; 10minMatthias KrackUpdate reference values
3e3e97b (-185)Matthias KrackFix #3217 (printout of eigenvalues and eigenvectors for unoccupied orbitals with OT)
d6703fd (-186)OKcorrect: 4184 / 4184; 10minabussyTighten TDDFPT force regtest input params
8394fc1 (-187)OKcorrect: 4184 / 4184; 10minabussyUpdated ref values for HFX response forces
1f648ed (-188)Hsiaoyi Tsaifix overlap derivatives (#3225)
a32efcc (-189)FAILEDcorrect: 4183 / 4184; wrong: 1; 10minJuerg HutterUpdate regtests (#3226)
bde1f30 (-190)abussyClarify RI-HFXk input
e1e5a3e (-191)FAILEDcorrect: 4181 / 4184; wrong: 3; 10minMatthias KrackApply default indentation
6b6e172 (-192)Matthias KrackRevise file extensions, use template as test input
f76adae (-193)FAILEDcorrect: 4181 / 4183; wrong: 2; 11minMatthias KrackIndent @-directives and set them upercase
233cc04 (-194)FAILEDcorrect: 4180 / 4183; wrong: 3; 10minJuerg HutterBug fix screening in hfx_derivatives (#3221)
54edd9b (-195)OKcorrect: 4183 / 4183; 10minMatthias KrackUpdate arch files for SIRIUS 7.5.2
dcfa1d5 (-196)FAILEDcorrect: 4177 / 4183; failed: 6; 10minMatthias KrackAdd test inputs for common 3-site water models
3b6314e (-197)Matthias KrackIntroduce @FFTYPE directive
141400e (-198)Matthias KrackRename folder data/Fist to data/forcefield_section
37739df (-199)FAILEDcorrect: 4173 / 4179; failed: 6; 10minFrederick SteinUpdate OpenMPI (#3216)
6e730ce (-200)FAILEDcorrect: 4173 / 4179; failed: 6; 10minTaillefumier MathieuPWDFT: Print the band gap and total energy
75a566c (-201)OKcorrect: 4179 / 4179; 9minOle SchüttManual: Add more links to placeholder pages
60be3d2 (-202)Ole SchüttManual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze)
e4dcdfe (-203)Ole SchüttManual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong)
34a199b (-204)Ole SchüttManual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong)
7b8daa9 (-205)Ole SchüttManual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy)
df7e584 (-206)OKcorrect: 4179 / 4179; 11minOrion PoplawskiAllow setting CP2K_DATA_DIR
1f31a16 (-207)OKcorrect: 4179 / 4179; 9mindependabot[bot]precommit: Bump jinja2 from 3.1.2 to 3.1.3
45e4a22 (-208)OKcorrect: 4179 / 4179; 10minFutaki HadukiManual: Add DeePMD-kit documentation
d73a108 (-209)Matthias KrackHighlight section and keyword names with hyphens too
48d3695 (-210)OKcorrect: 4179 / 4179; 10minabussyECP nuclear gradients
644f5a7 (-211)OKcorrect: 4176 / 4176; 11minSergey ChulkovExternal potential: Do not re-parse potential function at each grid-point
8485e0d (-212)OKcorrect: 4176 / 4176; 10minJan-Robert VogtTDDFT+SOC: Fix oscillator strength within length and velocity representation
9220113 (-213)OKcorrect: 4176 / 4176; 10minOle SchüttManual: Prepare for new GW / BSE page
9e76ba5 (-214)OKcorrect: 4176 / 4176; 10minOle SchüttDocker: Disable DeePMD for ARM64 test
96ef312 (-215)Ole SchüttSlight refactoring of deepmd_wrapper.F
e2aab9b (-216)Ole SchüttDocker: Use Python virtual env for ASE test
c5db040 (-217)abussyEnable compilation without deepmd (unused arguments)
38b08aa (-218)OKcorrect: 4176 / 4176; 10minJuerg HutterBug fix for parallel runs: state following with ADDED_MOS (#3199)
969d126 (-219)OKcorrect: 4176 / 4176; 10minFutaki HadukiAdd support for DeePMD
0904149 (-220)OKcorrect: 4176 / 4176; 10minOle SchüttIncrease development version after 2024.1 release
b4a17a5 (-221)OKcorrect: 4176 / 4176; 10minOle Schüttupdate to 2024
c078969 (-222)OKcorrect: 4176 / 4176; 10minOle SchüttManual: Touch up page names and titles
8a6106c (-223)Ole SchüttAdd missing initializer to post_scf_bandstructure_type
da658c2 (-224)OKcorrect: 4176 / 4176; 10minOle SchüttDocker: Add workaround for pika thread binding
94ac44b (-225)Ole SchüttRegtesting: Use --bind-to none by default
bf6c9a4 (-226)OKcorrect: 4176 / 4176; 10minJan WilhelmPrint LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction)
ad61d0f (-227)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate benchmark input (suppress abort)
d8a4189 (-228)OKcorrect: 4176 / 4176; 10minRocco MeliDocker: Speedup Spack build
afdde75 (-229)Rocco Melicleanup old spack dockerfiles
fdb0e7a (-230)OKcorrect: 4176 / 4176; 10minabussyClearer ECP gradient abort messages
7123f6c (-231)OKcorrect: 4176 / 4176; 10minMatthias KrackOpenBLAS 0.3.24 -> 0.3.25
5e85b02 (-232)OKcorrect: 4176 / 4176; 10minMatthias KrackCMake 3.27.6 -> 3.28.1
9dc6857 (-233)OKcorrect: 4176 / 4176; 10minOle SchüttAdd 2b6ea5 to .git-blame-ignore-revs
7614ada (-234)OKcorrect: 4176 / 4176; 11minabussyFix simplified ADMM input
2b6ea54 (-235)OKcorrect: 4176 / 4176; 10minOle SchüttFormat all input files
fafc004 (-236)Ole Schüttprecommit: Add input file formatter
1523242 (-237)Ole SchüttRemove/Rename/Tweak spurious input files
f30fb4d (-238)Ole SchüttRemove abandoned Spack files
6ed950b (-239)OKcorrect: 4176 / 4176; 10minRocco MeliAdd experimental support for DLA-Future eigensolver
6157caa (-240)OKcorrect: 4176 / 4176; 10minMatthias KrackRecover original warning text and add hint to abort text
acfada4 (-241)Matthias KrackPrint only a warning on SCF convergence failure when the run is terminated by an external request
4955cfc (-242)OKcorrect: 4176 / 4176; 10minabussyPut libgrpp calls in OMP CRITICAL
0dfeee1 (-243)OKcorrect: 4176 / 4176; 11minOle SchüttDrop support for NDEBUG
49d8227 (-244)FAILEDcorrect: 4175 / 4176; failed: 1; 10minTaillefumier MathieuOffload: Add support for MI300 and unified memory
9ae2c5d (-245)FAILEDcorrect: 4175 / 4176; failed: 1; 11minMatthias KrackSwitch to latest LIBGRPP version
c75b508 (-246)OKcorrect: 4176 / 4176; 10minMatthias KrackIgnore SCF convergence failure for H2O benchmark
459954f (-247)Matthias KrackFormat Quickstep H2O benchmark input files
c6730e7 (-248)OKcorrect: 4176 / 4176; 10minMatthias KrackFix toolchain rebuild of libgrpp
53bf319 (-249)FAILEDCompilation failedMatthias KrackUpdate Piz Daint arch files (add libgrpp)
939f964 (-250)Frederick SteinQMMM: Fix typos (#3166)
d9b93e4 (-251)FAILEDCompilation failedabussyFix libgrpp coding convention dashboard
c39adb1 (-252)OKcorrect: 4176 / 4176; 10minAndre Borrforssmall fix to printing E_DENSITY_CUBE%TOTAL_DENSITY
cddf796 (-253)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate vim syntax file: include all alias names for keywords
d0d3542 (-254)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate Darwin arch files (add libgrpp)
7d8e3fb (-255)OKcorrect: 4176 / 4176; 10minOle SchüttMC: Make code less depend on the order of input sections
472c987 (-256)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate vim syntax file generation
47e8414 (-257)OKcorrect: 4176 / 4176; 11minOle SchüttDocker: Copy logs into artifacts after failure
530e040 (-258)FAILEDcorrect: 4175 / 4176; failed: 1; 10minabussyMinor cosmetic changes
9f05a6a (-259)OKcorrect: 4176 / 4176; 10minMatthias KrackUpdate arch files: add libgrpp
f1c1858 (-260)OKcorrect: 4173 / 4173; 10minMatthias KrackExclude libgrpp from gcc8 test
b7f057d (-261)OKcorrect: 4173 / 4173; 10minMatthias KrackIgnore SCF convergence for the new ECP test inputs
5725017 (-262)Matthias KrackRelax SCF convergence threshold
6292a7e (-263)FAILEDcorrect: 4172 / 4173; failed: 1; 10minMatthias KrackUse the same EPS_SCF for inner and outer SCF loop
eb79250 (-264)Matthias KrackFix remaining issues missing in patch file
e430776 (-265)Matthias KrackAbort run by default on SCF convergence failure
2b286a5 (-266)abussyEnabling calculations with ECPs (libgrpp library)
03c4f52 (-267)OKcorrect: 4174 / 4174; 11minOle SchüttManual: Migrate howto:gemc from wiki
dfb5a55 (-268)Ole SchüttManual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan)
91d9325 (-269)Ole SchüttManual: Migrate howto:newtonx from wiki (Orig. Author: Anna Hehn)
f1c8d85 (-270)Ole SchüttManual: Migrate howto:tddft from wiki (Orig. Author: Anna Hehn)
2c6bf11 (-271)Ole SchüttManual: Migrate howto:md from wiki
052fbbe (-272)Ole SchüttManual: Migrate howto:ic-qmmm from wiki (Orig. Author: Dorothea Golze)
cf4b0cc (-273)Ole SchüttManual: Migrate howto:biochem_qmmm from wiki (Orig. Author: Dries Van Rompaey)
9ae14ba (-274)Ole SchüttManual: Add dummy page for QM/MM with Gromacs
66b6900 (-275)Ole SchüttManual: Add dummy page for NNP
668feff (-276)OKcorrect: 4174 / 4174; 10minOle SchüttManual: Add sub-directories to methods section
85135fe (-277)OKcorrect: 4174 / 4174; 10minOle SchüttDocker: Install dependencies for CMake test via Spack
f5d7817 (-278)OKcorrect: 4174 / 4174; 10minJuerg HutterEnergy decomposition:wq (#3146)
b263019 (-279)OKcorrect: 4173 / 4173; 10minJuerg HutterAdd time and function value output to IBO localization (#3142)
9aa0083 (-280)Ole SchüttManual: Add keyword mentions
5a98848 (-281)Ole SchüttRemove dependency on single-precision DBCSR matrices
05a2402 (-282)Juerg HutterBug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141)
ddec052 (-283)OKcorrect: 4171 / 4171; 10minOle SchüttAdjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp
845a3ae (-284)FAILEDcorrect: 4170 / 4171; wrong: 1; 9minJuerg HutterInitial guess: skip atomic calculation for ghost atoms (#3136)
443e0b3 (-285)FAILEDcorrect: 4170 / 4171; wrong: 1; 10minOle SchüttDocker: Workaround Intel's expired key
6a339c0 (-286)FAILEDcorrect: 4170 / 4171; wrong: 1; 10minOle SchüttManual: Add default unit to keywords
d00e628 (-287)Ole SchüttManual: Fix code blocks
70cdbe9 (-288)FAILEDcorrect: 4170 / 4171; wrong: 1; 10minJan Wilhelmperiodic G0W0+SOC also for open-shell
0b3f9b5 (-289)FAILEDcorrect: 4169 / 4170; wrong: 1; 10minJuerg HutterFix Convention Violations (#3133)
bbd14a5 (-290)FAILEDcorrect: 4169 / 4170; wrong: 1; 10minJuerg HutterSGP Potential refactoring (#3129)
8529b7e (-291)FAILEDcorrect: 4169 / 4170; wrong: 1; 10minOle SchüttDBM: Avoid calling dgemm on zero-sized blocks
5966127 (-292)Jan Wilhelmopen-shell periodic GW (#3125)
71ab6ed (-293)FAILEDcorrect: 4167 / 4168; wrong: 1; 9minOle Schüttprecommit: Fix Python 3.6 incompatibility
662b2c6 (-294)FAILEDcorrect: 4166 / 4168; wrong: 2; 10minJuerg HutterRemove debug code and CONTIGUOUS argument, update regtests (#3124)
183bfa0 (-295)FAILEDcorrect: 4167 / 4168; wrong: 1; 10minRocco MeliExplicitly initialize HIP/CUDA before MPI
65a7a05 (-296)FAILEDcorrect: 4167 / 4168; wrong: 1; 9minOle SchüttManual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci)
51cc14e (-297)Ole Schütt Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn)
602c0e3 (-298)Ole Schütt Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt)
79ab519 (-299)Ole SchüttManual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm)
641be0a (-300)Ole SchüttManual: Migrate howto:mp2 from wiki
4bf4354 (-301)Ole SchüttManula: Add precommit check for biblio refs
42e37ad (-302)Ole SchüttManual: Fix equation in cdft page
c3608e6 (-303)Juerg Hutter2nd/3rd functional derivatives for TDDFT forces: (#3122)
39fc2fe (-304)OKcorrect: 4168 / 4168; 10minOle SchüttManual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg)
3968f4c (-305)Ole SchüttManual: Migrate howto:lrigpw from wiki (Orig. Author: Dorothea Golze)
5bd7b2d (-306)Ole SchüttManual: Enable some more MySt extensions
e1b64ec (-307)OKcorrect: 4168 / 4168; 10minJuerg HutterADMM: input(short cuts) and output(write info to output) (#3118)
79e6028 (-308)OKcorrect: 4163 / 4163; 9minIlya FedorovAdd regtests for ROKS: MO_CUBES & LOCALIZE WANNIER
102fcf3 (-309)Ilya FedorovFix hardwired unit numbers
463e7a9 (-310)Ilya FedorovFix another auto-format error
4de6411 (-311)Ilya FedorovFixed several formatting errors
9d884ae (-312)Ilya FedorovFix Wannier localization when using LOW SPIN ROKS.
225305a (-313)OKcorrect: 4161 / 4161; 10minJuerg HutterBug fix Mixed GPW/GAPW TDDFPT forces (#3116)
9e23118 (-314)OKcorrect: 4161 / 4161; 11minRocco MeliFix FFTW3 from MKL usage
77c1cb7 (-315)OKcorrect: 4161 / 4161; 9minJuerg HutterTDDFPT GAPW forces: fix erroneous change (#3114)
eb5c80b (-316)OKcorrect: 4160 / 4160; 10minJuerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3112)
8cac2ee (-317)OKcorrect: 4160 / 4160; 9minMatthias KrackRelocate check to make it independent of the chosen print level
c074904 (-318)FAILEDcorrect: 4159 / 4160; wrong: 1; 9minJuerg HutterTDDFPT forces for mixed GAPW/GPW (#3110)
4431302 (-319)OKcorrect: 4157 / 4157; 10minOle Schüttprecommit: Wrap Markdown lines after 100 characters
090ed75 (-320)Ole Schüttprecommit: Add mdformat-myst and upgrade package
e3caab9 (-321)OKcorrect: 4157 / 4157; 10minOle Schüttprecommit: Fix Dockerfile
bfa4778 (-322)OKcorrect: 4157 / 4157; 9minFrederick SteinPW: Bind functions to objects, remove reference counting from pw_poisson_type (#3106)
1df1199 (-323)OKcorrect: 4157 / 4157; 10minFrederick SteinPW: Remove module pw/fast in favor of more generic copy routines (#3105)
ac71c10 (-324)OKcorrect: 4157 / 4157; 10minMatthias KrackBuild plumed with all modules by default
14576fc (-325)OKcorrect: 4157 / 4157; 10minBelizSertcancreate TDDFPT%LINRES section (#3101)
2f34a03 (-326)Juerg HutterAnother update of BASIS_MOLOPT_LnPP2 (#3102)
164be73 (-327)OKcorrect: 4157 / 4157; 9minJuerg HutterCorrect LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100)
44ddd71 (-328)OKcorrect: 4157 / 4157; 9minabussyKP-RI-HFX| minor communication optimization for large systems
c510cb5 (-329)OKcorrect: 4157 / 4157; 10minMatthias KrackUpdate dashboard
a01af14 (-330)OKcorrect: 4157 / 4157; 10minMatthias KrackRemove space after flag
b4f1a25 (-331)Matthias KrackUse legacy sed symtax and add library
5c4232f (-332)Matthias KrackSwitch test from MPICH to OpenMPI
1e070e5 (-333)OKcorrect: 4157 / 4157; 10minJuerg HutterGAPW TDDFPT Forces: bug fix in fxc term (#3094)
f7981f7 (-334)OKcorrect: 4157 / 4157; 10minMatthias KrackRemove SINGLE_PRECISION_MATRICES keyword
aecd330 (-335)OKcorrect: 4165 / 4165; 10minFrederick SteinMPI: Specify imported routines and constants with MPI_F08
635f2d5 (-336)Frederick SteinMPI: Add wrapper to MPI_Comm_Get_Attr
1eb99f0 (-337)OKcorrect: 4165 / 4165; 10mintsaihsiaoyifix SIRIUS scripts for different sed on Darwin
ac343fd (-338)OKcorrect: 4165 / 4165; 10minOle SchüttFix parsing of atom sites from CIF files
a1ef185 (-339)Rocco MeliAdd short intro to Spack to documentation
15d0661 (-340)OKcorrect: 4162 / 4162; 9minOrion PoplawskiAllow setting CMAKE_INSTALL_Fortran_MODULES
ab8d590 (-341)OKcorrect: 4162 / 4162; 9minOle Schüttprecommit: Use Python venv
f866722 (-342)Ole SchüttFix Python 3.12 warnings
ecebeaa (-343)OKcorrect: 4162 / 4162; 10minOle SchüttAdjust tolerance of QS/regtest-hfx/H2O-hfx-emd.inp
2746553 (-344)OKcorrect: 4162 / 4162; 11minOle SchüttDocker: Remove old prod files
86d4301 (-345)Ole SchüttDocker: Add CI-trigger for docs
667ecb8 (-346)FAILEDcorrect: 4161 / 4162; wrong: 1; 10minGuillaume Le BretonVG for EMD
b95f545 (-347)Frederick SteinActive space: Implement ERI calculation using half-transformed integrals (#3082)
4b4a740 (-348)OKcorrect: 4143 / 4143; 11minMatthias KrackProduction docker files moved to new repository https://github.com/cp2k/cp2k-containers
2e9ae7a (-349)OKcorrect: 4143 / 4143; 11minTaillefumier MathieuDocker files for spack stack
c03a135 (-350)OKcorrect: 4143 / 4143; 11minOle SchüttManual: Add special treatment for XC_FUNCTIONAL sections
73d5172 (-351)Ole SchüttManual: Remove doctrees and sources from artifacts
f4ae0b7 (-352)OKcorrect: 4143 / 4143; 11minOrion PoplawskiAllow setting CP2K_CMAKE_SUFFIX to append to __cp2k_cmake_name
61cc8ba (-353)OKcorrect: 4143 / 4143; 11minRocco MeliAllow usage of wrapper script when running regression tests with MPI
b3b72e1 (-354)OKcorrect: 4143 / 4143; 10minJan WilhelmLatex formulae in input description, remove 2 keywords
b1e573e (-355)OKcorrect: 4143 / 4143; 11mindependabot[bot]Bump werkzeug from 2.3.3 to 3.0.1 in /tools/precommit
ed1be9b (-356)OKcorrect: 4143 / 4143; 11minOle SchüttManual: Fix formatting of links
25c905a (-357)Ole SchüttManual: Fix github links for section descriptions
8b7388f (-358)Ole SchüttManual: Preserve timestamp of unchanged files
3302655 (-359)OKcorrect: 4143 / 4143; 10minTaillefumier MathieuUse MKL implementation of fftw3 by default when mkl is found
01090eb (-360)OKcorrect: 4143 / 4143; 11minRocco MeliFix documentation for ELPA_FORCE_REDISTRIBUTE
9df73a8 (-361)OKcorrect: 4143 / 4143; 10minRocco MeliFix CMake test command message
03ec598 (-362)OKcorrect: 4143 / 4143; 11minOle SchuettDocker: Add trigger_path to cmake target
aa8cc80 (-363)OKcorrect: 4143 / 4143; 10minOle SchüttDocker: Add regtests to CMake test
b85a701 (-364)OKcorrect: 4143 / 4143; 10minRocco MeliFix MPI_F08 in CMake
d66e3bd (-365)OKcorrect: 4143 / 4143; 9minOle SchüttManual: Convert HTML tags to Markdown
8fbc8e1 (-366)Ole SchüttManual: Fix formatting of code blocks
9a01632 (-367)Ole SchüttManual: Enable MathJax
4e51c62 (-368)Ole SchüttManual: Remove html_entity_table and switch to UTF-8 encoding
73d2c19 (-369)OKcorrect: 4143 / 4143; 11minMatthias KrackFix docs
f6f3144 (-370)OKcorrect: 4143 / 4143; 9minMatthias KrackStabilise MD extrapolation tests 4 and 7
a7a5de3 (-371)OKcorrect: 4143 / 4143; 9minMatthias KrackAdd description for CUDA
a3a2b52 (-372)OKcorrect: 4143 / 4143; 11minMatthias KrackUpdate README.md
1a41a8b (-373)OKcorrect: 4143 / 4143; 10minMatthias KrackAdd cross-links
520b3d2 (-374)Matthias KrackRemove apptainer script from check list
03e5f03 (-375)Matthias KrackUpdate README.md
ea9cb3f (-376)Matthias KrackDrop apptainer definition files
5be5e38 (-377)Matthias KrackUpdate README.md
c6c6fae (-378)Ole SchuettAdd two more commits to .git-blame-ignore-revs
9ea6229 (-379)Rocco MeliCreate .git-blame-ignore-revs
25e21fa (-380)Taillefumier Mathieu[cmake] fix issues when cp2k is build with spack
f45a645 (-381)OKcorrect: 4143 / 4143; 10minJan Wilhelmnew file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052)
305ec33 (-382)OKcorrect: 4143 / 4143; 10minMatthias KrackFilter invalid combinations
d53834f (-383)OKcorrect: 4143 / 4143; 10minabussyKP-RI-HFX| minor bug fix
715739a (-384)hforbertHelium-Solute NNP for interaction [cschran/lduran/hforbert] (#3043)
54ae6c8 (-385)OKcorrect: 4142 / 4142; 10minMatthias KrackFix line break
fa3fd87 (-386)Matthias KrackProduction docker files using CUDA and Intel
60a40e8 (-387)OKcorrect: 4142 / 4142; 11minBelizSertcanLinres: Add solver convergence warning
152c9a1 (-388)JWilhelmfix: test G0W0 gap instead of DFT gap
34a6a20 (-389)JWilhelmlow-scaling peridioc: reduce memory consumption and computational cost of N^3 scaling step
80abb51 (-390)JWilhelmremove regtest on restart which is not supported any more
6b94574 (-391)OKcorrect: 4141 / 4141; 12minJuerg HutterIBO localization update, bug fix in fm lapack routines (#3042)
d5cf19b (-392)OKcorrect: 4140 / 4140; 10minFrederick SteinAccelerate calculation of ERIs for active space calculations (#3040)
cd93926 (-393)FAILEDcorrect: 4139 / 4140; wrong: 1; 10minMatthias KrackRemove redundant package from list
0735bf4 (-394)OKcorrect: 4140 / 4140; 11minJuerg HutterBug fix for TDDFT Triplet states with libxc functionals (#3032)
5db0f86 (-395)OKcorrect: 4140 / 4140; 10minabussySpecify units in HFX%INTERACTION_POTENTIAL input
737e746 (-396)OKcorrect: 4140 / 4140; 11minOle SchuettRTP: Fix line truncation
a449e67 (-397)OKcorrect: 4140 / 4140; 10minMatthias KrackFix quotes; install OpenMPI
d9436a0 (-398)Matthias KrackGenerate also production docker files for Intel
6a02f61 (-399)OKcorrect: 4140 / 4140; 10minglb96fixing the core H for EMD
188e445 (-400)Guillaume Le BretonProjection for EMD
27cc8e4 (-401)OKcorrect: 4139 / 4139; 10minMatthias KrackAdd missing package
53a226a (-402)OKcorrect: 4139 / 4139; 9minMatthias KrackUpdate arch file
689583f (-403)Matthias KrackUse FFTW libary from homebrew
19fdd64 (-404)OKcorrect: 4139 / 4139; 11minabussyFix Dashboard (PSI, Merlin)
1de2ab9 (-405)FAILEDcorrect: 4138 / 4139; wrong: 1; 10minabussyRI-HFX| Some optimization
9a6ee7d (-406)OKcorrect: 4139 / 4139; 9minMatthias KrackUpdate Darwin arch files
bc0d893 (-407)OKcorrect: 4139 / 4139; 9minJuerg HutterED: updates (#3022)
1e516df (-408)OKcorrect: 4136 / 4136; 11minabussyKP-RI-HFX| More optimization
5b73edf (-409)OKcorrect: 4136 / 4136; 9minMatthias KrackTry update HDF5 1.12.0 -> 1.14.2
21eaee0 (-410)OKcorrect: 4136 / 4136; 10minJuerg HutterBug fix: GAPW TDDFPT Triplets with ADMM/XC-correction kernel (#3018)
cc008e2 (-411)OKcorrect: 4136 / 4136; 10minOle SchüttDocker: Upgrade to Mypy 1.5.1
b0315a0 (-412)Ole SchüttDashboard: Fix type annotations
7c90856 (-413)OKcorrect: 4136 / 4136; 10minOle SchuettAdd precommit check for spaces in multi-line strings
baebecf (-414)OKcorrect: 4136 / 4136; 10minJWilhelmremove gw_types.F which is not needed any more
3c55af5 (-415)OKcorrect: 4136 / 4136; 9minJuerg HutterBug fix for TDDFPT-ADMM-GAPW-Xcorrection forces (#3012)
fb5fecc (-416)OKcorrect: 4136 / 4136; 9minJuerg HutterTDDFPT GAPW (#3011)
fc165b5 (-417)OKcorrect: 4136 / 4136; 11minTaillefumier Mathieu[cmake] More modern ways to use cmake (partially)
e4f5572 (-418)OKcorrect: 4136 / 4136; 10minglb96Update WFN_MIX and RTP
263bc55 (-419)OKcorrect: 4132 / 4132; 9minMatthias KrackConsider move of do_regtest.py for master
04dd428 (-420)Ole SchüttMove do_regtest.py into tests dir
c94756d (-421)OKcorrect: 4132 / 4132; 10minabussyKP-RI-HFX| Minor performance optimization
ec59616 (-422)OKcorrect: 4132 / 4132; 10minBelizSertcanHFX warning for KS sparsity (#3006)
2bd8311 (-423)OKcorrect: 4132 / 4132; 9minJan WilhelmAdd initializers to post_scf_bandstructure_types.F
dfc5650 (-424)OKcorrect: 4132 / 4132; 11minMatthias KrackGCC 13.1.0 -> 13.2.0
8e56853 (-425)OKcorrect: 4132 / 4132; 10minBeliz SertcanWarning message for shortcut and explicit XC functional usage (#3001)
15eace7 (-426)Matthias KrackCMake 3.26.3 -> 3.27.6
37c1559 (-427)OKcorrect: 4132 / 4132; 10minMatthias KrackUpdate arch files
6a2264c (-428)OKcorrect: 4132 / 4132; 10minJan Wilhelmhigh-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC
6636911 (-429)OKcorrect: 4128 / 4128; 10minOle SchüttDocker: Make ASE test temp files available as artifacts
e26bbca (-430)OKcorrect: 4128 / 4128; 10minabussyRI-HFX for K-points (with gradients and ADMM)
aacccca (-431)OKcorrect: 4103 / 4103; 10minOle SchüttDBM: Fix support for zero sized blocks
00bd377 (-432)OKcorrect: 4101 / 4101; 10minMatthias KrackTry an increase of NUM_THREADS: 64 -> 128
b6ff973 (-433)Matthias KrackOpenBLAS 0.3.23 -> 0.3.24
7e52d8f (-434)OKcorrect: 4101 / 4101; 9minMatthias KrackPLUMED 2.8.2 -> 2.9.0
b3b5e33 (-435)Orion PoplawskiHonor initial CMAKE_Fortran_FLAGS/FFLAGS
92e6ae6 (-436)OKcorrect: 4101 / 4101; 10minFrederick SteinFix initialization issue with GCC8 and GCC9.3 (#2988)
0473348 (-437)OKcorrect: 4101 / 4101; 10minOle SchüttDocs: Add Github links
1e16acf (-438)Ole SchüttDocs: Outline methods section
40996b0 (-439)Ole SchüttDocs: Migrate howto:pao-ml from wiki
8e1ea28 (-440)Ole SchüttManual: Add keyword deprecation notices
96b3c5e (-441)Ole SchüttMD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword
113f45f (-442)OKcorrect: 4099 / 4099; 10minMatthias KrackAdd missing initialisations detected by the Intel compiler
a7e2fa4 (-443)OKcorrect: 4099 / 4099; 10minMatthias KrackFix conventions
e72bf4c (-444)OKcorrect: 4099 / 4099; 10minGuillaume Le BretonDocumentations update and user-friendly prints (#2976)
0770867 (-445)Guillaume Le BretonAdd tests for RTP and especially for VG implementation (#2977)
c980ceb (-446)OKcorrect: 4097 / 4097; 10minFrederick SteinFix TDDFPT restart (#2975)
e428996 (-447)OKcorrect: 4096 / 4096; 10minMatthias KrackFix forces output with REFTRAJ
1f99e25 (-448)OKcorrect: 4096 / 4096; 9minTianxiang WangFix the error that the allocatable attribute globenv%gaussian_rng_stream is not allocated
de3ba62 (-449)OKcorrect: 4096 / 4096; 9minFrederick SteinWorkaround missing findloc function if GCC8 is used (#2972)
3bcd6e6 (-450)OKcorrect: 4096 / 4096; 10minMia SchambeckFix crash when using GW without calculating the spec
a72b41a (-451)Matthias KrackSuppress convention
185b7b6 (-452)FAILEDcorrect: 4074 / 4096; failed: 22; 9minOle SchüttDashboard: Add README
1788578 (-453)FAILEDcorrect: 4074 / 4096; failed: 22; 9minglb96Fix occ nbr
b75a783 (-454)FAILEDcorrect: 4074 / 4096; failed: 22; 10minOle SchüttDashboard: Move weekly tests to the bottom
de3948f (-455)FAILEDcorrect: 4074 / 4096; failed: 22; 10minFX CoudertDarwin: libint2 requires -lstdc++ flag (#2966)
5cf5c9b (-456)FAILEDcorrect: 4074 / 4096; failed: 22; 9minMia SchambeckAdd printing of spectral functions in GW codes
edf7f2f (-457)OKcorrect: 4096 / 4096; 10minMatthias KrackAlso log the reading of wfn restart files (#2960)
f67586f (-458)OKcorrect: 4096 / 4096; 10minOle SchüttDocker: Avoid compiling cp2k twice
2e356e7 (-459)Ole SchüttDocker: Fix quoting of TESTOPTS
130ab16 (-460)Dr. Mathieu Taillefumier[fft backend] Fix an error when __MKL=0 but __FFTW3=1.
ad1d17f (-461)OKcorrect: 4096 / 4096; 10minOle SchüttDashboard: Reduce cadence of expensive tests
a647768 (-462)OKcorrect: 4096 / 4096; 10minMatthias KrackFix target CPU for OpenBLAS build on AMD Zen
6aa93c4 (-463)OKcorrect: 4096 / 4096; 10minTaillefumier Mathieu[cmake] Add cmake module for finding the cusolver library
26828f2 (-464)Ole SchüttFist: Add IMPROPERS keyword to CHARMM parser
ebc1004 (-465)Ole SchüttFist: Increase atom type length in missing parameter message
3f47a0c (-466)Matthias KrackFind HDF5 in system paths and prefer static libs (#2954)
c08aeba (-467)OKcorrect: 4096 / 4096; 9minMatthias KrackAdd missing libraries
9ee5af4 (-468)Ole SchüttDocs: Add cross-references for sections
e49da1f (-469)Matthias KrackTurn HDF5 library to a general dependency
967ffb2 (-470)FAILEDCompilation failedStefano BattagliaFix compilation errors without HDF5 library (#2947)
0f474a8 (-471)FAILEDCompilation failedMatthias KrackFix replication of Intel compiler flags
0a8eaf6 (-472)FAILEDCompilation failedFrederick SteinUse routines in pw_methods for some standard grid operations (#2939)
cd366a4 (-473)FAILEDCompilation failedStefano BattagliaLong-range quantum computing (WF) in short-range DFT embedding (#2924)
ce4b592 (-474)OKcorrect: 4096 / 4096; 10minMatthias KrackMake functional selection case insensitive
992aa92 (-475)OKcorrect: 4096 / 4096; 9minMatthias KrackFix for Intel compiler (suppress OpenMP for loop)
73942e2 (-476)Matthias KrackFix for Intel compiler (suppress OpenMP for loop)
118b17c (-477)OKcorrect: 4096 / 4096; 10minJuerg HutterGAPW_XC : TDDFT forces (#2940)
069eaf4 (-478)OKcorrect: 4096 / 4096; 9minJuerg HutterGAPW TDDFPT more bug fixes (#2937)
5d7e5d7 (-479)OKcorrect: 4094 / 4094; 10minMatthias KrackFix some INTENT attributes, remove unused variables
48569ea (-480)OKcorrect: 4094 / 4094; 10minMatthias KrackSwitch to latest oneAPI HPC Toolkit version 2023.2.1
77ffc18 (-481)Matthias KrackMove flag for the selected Intel compiler to compiler command
b3253c9 (-482)OKcorrect: 4094 / 4094; 10minMatthias KrackFix brackets (#2935)
1ba8f62 (-483)OKcorrect: 4094 / 4094; 10minJan WilhelmInitialize integers
19cf196 (-484)OKcorrect: 4094 / 4094; 10minJuerg HutterNew Benchmark (small/medium) for different types of functionals (#2934)
e709bc9 (-485)OKcorrect: 4094 / 4094; 10minJuerg HutterGAPW TDDFPT (#2932)
627b89b (-486)FAILEDcorrect: 4091 / 4092; failed: 1; 9minMatthias KrackRun checks for new python script
04160cf (-487)Matthias KrackApply make pretty
331bfea (-488)Matthias KrackExtend docs for docker
92ce83f (-489)Matthias KrackUpdate README.md
666f65e (-490)Matthias KrackAdd docker files for CP2K production containers
5b04093 (-491)OKcorrect: 4092 / 4092; 10minJan WilhelmGW: Add default initializers, remove gw_env_create, and fix double free
5080151 (-492)OKcorrect: 4092 / 4092; 10minMatthias KrackAvoid compiler warning
719a49c (-493)OKcorrect: 4092 / 4092; 10minFrederick SteinRefactor rs and pw grids (#2927)
8ce3b69 (-494)OKcorrect: 4092 / 4092; 10minJan WilhelmInitial commit of scalable, low-memory periodic GW
229f47c (-495)OKcorrect: 4091 / 4091; 10minMatthias KrackAdjust tolerances
d6c37dd (-496)OKcorrect: 4091 / 4091; 11minMatthias KrackFix typo
b331c57 (-497)OKcorrect: 4091 / 4091; 10minMatthias KrackFix convention: WRITE with hardcoded unit number
95099fa (-498)OKcorrect: 4091 / 4091; 10minOle SchüttDocker: Upgrade to Fedora 38
73e002b (-499)Ole SchüttDocs: Fix cross-referencing
dfc25fd (-500)OKcorrect: 4091 / 4091; 9minMatthias KrackUse year range in copyright
a7dbf55 (-501)Matthias KrackFix keyword list entries with underscores
f437168 (-502)Matthias KrackFix typo in variable name
34dff94 (-503)FAILEDcorrect: 4090 / 4091; wrong: 1; 10minOle SchüttDocs: Add link to keywords in TOC
6e11a35 (-504)Ole SchüttDocs: Touch up README
3b58008 (-505)OKcorrect: 4091 / 4091; 10minFrederick SteinFix incorrect density gradients from collocation (#2916)
281badb (-506)OKcorrect: 4091 / 4091; 10minOle SchuettDocs: Exclude README.md from Sphinx build
cc3649d (-507)OKcorrect: 4091 / 4091; 10minOle SchuettDocs: Add README
d1376dc (-508)OKcorrect: 4091 / 4091; 10minMatthias KrackCompile QUIP for OpenMP
c9b6d17 (-509)Matthias KrackPrefer static library if available
edd4516 (-510)OKcorrect: 4091 / 4091; 10minMatthias KrackUpdate arch files (ELPA 2023.05.001)
1668dc7 (-511)OKcorrect: 4091 / 4091; 10minFrederick SteinFix dashboard (#2904)
3c614b3 (-512)OKcorrect: 4091 / 4091; 10minabussyXAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom
b696fd2 (-513)OKcorrect: 4091 / 4091; 10minJuerg HutterEnergy decomposition analysis (#2906)
2f19cdf (-514)OKcorrect: 4074 / 4074; 10minFrederick SteinBump ELPA to version 2023.05.001
95f49a7 (-515)OKcorrect: 4074 / 4074; 10minOle SchüttDocker: Fix i-PI test
a909717 (-516)Ole SchüttDocs: Touch up generate_input_reference.py
e7df6e8 (-517)OKcorrect: 4074 / 4074; 10minabussyHigher precision for new ADMM force regtests
da72331 (-518)FAILEDcorrect: 4071 / 4074; wrong: 3; 10minabussyADMM| Fix bugs in ADMMP and ADMMS forces/virial
f783b28 (-519)OKcorrect: 4070 / 4070; 10minMatthias KrackSort keywords in new manual and "ruff" script
4773fc6 (-520)OKcorrect: 4070 / 4070; 10minDr. Mathieu Taillefumier[hip] bump version to 50300000
44530f2 (-521)OKcorrect: 4070 / 4070; 10minMatthias KrackUpdate license dump
2968ed4 (-522)OKcorrect: 4070 / 4070; 10minFrederick SteinAdd more initializers (#2896)
28fd90e (-523)OKcorrect: 4070 / 4070; 10minMatthias KrackMinor fixes
416f200 (-524)OKcorrect: 4070 / 4070; 10minMatthias KrackFix indentation
2adf4de (-525)OKcorrect: 4070 / 4070; 10minAnna HehnPseudopotential for spin-orbit coupling for TDDFPT
aa92176 (-526)OKcorrect: 4069 / 4069; 10minMatthias KrackIncrease threshold for eigenvector orthonormality check if enabled
cf1be64 (-527)OKcorrect: 4069 / 4069; 10minMatthias KrackInsert missing word
38121ef (-528)Matthias KrackAdd apptainer definition files for release 2023.2
f008f64 (-529)OKcorrect: 4069 / 4069; 10minOle SchüttDocs: Remove XSLT-based manual
ad7b276 (-530)OKcorrect: 4069 / 4069; 10minJuerg HutterNew default settings for regtesting with DEBUG (#2889)
e0de08f (-531)OKcorrect: 4065 / 4065; 10minFrederick SteinFix initializers (#2888)
72113d5 (-532)OKcorrect: 4065 / 4065; 10minFrederick SteinAdd default initialization in HFX/WFC types (#2838)
5f9ab2f (-533)OKcorrect: 4065 / 4065; 9minOle Schüttoffload: Fix build for HIP_VERSION < 5.2
9e9c285 (-534)Ole SchüttDocs: Restore generation of vim plugin
91069ae (-535)Ole SchüttDocs: Add favicon
ebf5b8b (-536)OKcorrect: 4065 / 4065; 10minOle SchüttDocs: Launch Sphinx-based manual
b72f727 (-537)Ole SchüttDocs: Add versions page
a86c0e5 (-538)Ole SchüttDocker: Restore Fedora test which got lost in 7b909a0
de16073 (-539)OKcorrect: 4065 / 4065; 10minMatthias KrackMinor arch file update
85aa16b (-540)Nils HolleAdd apptainer images for znver2 and znver3
047b44d (-541)OKcorrect: 4065 / 4065; 10minJuerg HutterMove all ScaLapack routines to the fm folder (#2882)
75b52d3 (-542)OKcorrect: 4065 / 4065; 10minabussyXAS_TDP| fix dipole matrix type in VELOCITY gauge
3b45327 (-543)OKcorrect: 4065 / 4065; 10minTaillefumier Mathieuoffload: Only set LimitMallocHeapSize for HIP_VERSION > 5.2
bf5cdd7 (-544)OKcorrect: 4065 / 4065; 9minOle SchüttFix typo in tools/manual/index.html
83e41f0 (-545)OKcorrect: 4065 / 4065; 10minOle SchüttDocker: Skip libcp2k_unittest in prod builds
1509dbb (-546)Ole SchüttIncrease development version after 2023.2 release
65cca6c (-547)FAILEDcorrect: 4064 / 4065; failed: 1; 10minOle Schütttddfpt: Add default initializers
18d5c6e (-548)OKcorrect: 4065 / 4065; 10minJan-Robert VogtSOC absorption for TDDFPT
5764cc7 (-549)OKcorrect: 4062 / 4062; 10minAnna HehnGAPW excited-state forces
b8a1131 (-550)OKcorrect: 4054 / 4054; 9minOle Schüttfm: Fix uninitialized info in choose_eigv_solver
35c8065 (-551)FAILEDcorrect: 4004 / 4054; wrong: 45; failed: 5; 12minOle Schüttfm: Add experimental support for cuSOLVERMp
4978dca (-552)OKcorrect: 4054 / 4054; 10minMatthias KrackFix tests failing because of use_ref_cell
f3ef421 (-553)OKcorrect: 4054 / 4054; 10minOle SchüttDrop support for GCC 7
11d6cc0 (-554)OKcorrect: 4054 / 4054; 9minMatthias KrackFix OpenBLAS build for target generic
ed124d9 (-555)OKcorrect: 4054 / 4054; 9minglb96improve the precision of the population print
fca150d (-556)Alfio LazzaroUpdate DBCSR to v2.6.0 (#2854)
fbf0cbc (-557)OKcorrect: 4054 / 4054; 9minMatthias KrackOpenMPI 4.1.4 -> 4.1.5
a7c7cb1 (-558)OKcorrect: 4054 / 4054; 10minMatthias KrackRead SOC parameters for GTH PP database file
e112afa (-559)OKcorrect: 4054 / 4054; 9minOle SchüttToolchain: Upgrade to GCC 13.1.0
a35736c (-560)OKcorrect: 4054 / 4054; 10minOle SchüttDashboard: Add tests for GCC 11 and 12
18f1966 (-561)Ole SchüttDocker: Use libint and libxc Debian packages
1501a5c (-562)OKcorrect: 4054 / 4054; 9minOle SchüttToolchain: Add leak suppressions for MPICH + PEXSI
72e1b4a (-563)OKcorrect: 4054 / 4054; 9minDa TengFist: Add switch to turn off real space electrostatics
a20b57f (-564)OKcorrect: 4053 / 4053; 10minJuerg HutterGeneralize CIF file reader (#2843)
bd8365e (-565)OKcorrect: 4052 / 4052; 9minAnna HehnGAPW triplet excitation energies
71da3ea (-566)OKcorrect: 4050 / 4050; 10minMatthias KrackUpdate POTENTIAL file with the changes in GTH_POTENTIALS
31b6ec4 (-567)Matthias KrackAdd GTH PP database file including the spin-orbit coupling (SOC) parameters
32d89f1 (-568)Matthias KrackSync the CP2K GTH PP database file with the cp2k-data repository
c8a38c8 (-569)OKcorrect: 4050 / 4050; 10minFrederick SteinFix some initialization of allocatable components
42702ba (-570)Frederick SteinDo not use the default initializer if it has an allocatable component
a60e880 (-571)OKcorrect: 4050 / 4050; 9minOle SchüttAdd initializers to qs_oce_types and sap_kind_types
6ce5ab8 (-572)FAILEDcorrect: 1248 / 1309; failed: 61; 8minFrederick SteinSome fixes
58312cb (-573)Frederick SteinSome fixes
c00ca7e (-574)Frederick SteinAdd default initializers to linked lists
80ba73a (-575)Frederick SteinFinish with motion package
f657b0d (-576)Frederick SteinContinue with cell_opt_types, gopt_f_types, gopt_param_types, helium_types
e0c8a43 (-577)Frederick SteinAdd initializers in motion/thermostat and motion/mc
b99a7dd (-578)Frederick SteinAdd default initializers in tmc, swarm
a9894c0 (-579)Frederick SteinAdd default initializers in input package
4b88f95 (-580)Frederick SteinAdd default initializers in PW package
3e3c83c (-581)Frederick SteinRemove never used component of dg_type
78db01d (-582)Frederick SteinRemove never used component of dg_type
6f4b133 (-583)Frederick SteinAdd initializers in dg, dct
810d250 (-584)Frederick SteinAdd initializers in pw_grid_types
fdd556a (-585)Frederick SteinAdd initializers in realspace_grid_types
8e79dd0 (-586)Frederick SteinAdd initializers in xc_derivative_types
8bed826 (-587)Frederick SteinAdd initializers in subsys_list.fypp
08caac2 (-588)FAILEDcorrect: 1794 / 1849; failed: 55; 15minJan WilhelmSplitting of electronic states due to spin-orbit coupling
6ad6eaa (-589)OKcorrect: 4049 / 4049; 10minabussyUpdated Eiger arch file
b261977 (-590)FAILEDcorrect: 4048 / 4049; wrong: 1; 10minMatthias KrackUpdate arch files (libxc 6.2.2)
a6796a0 (-591)OKcorrect: 4049 / 4049; 10minFrederick SteinBump to Libxc 6.2.2 (#2830)
7e92e2a (-592)OKcorrect: 4049 / 4049; 9minJuerg HutterTDDFPT: Improved state following (#2827)
186428f (-593)OKcorrect: 4049 / 4049; 9minJan WilhelmRegularization of minimax Fourier transform weights
fa9b037 (-594)Dr. Mathieu TaillefumierTurn on position dependent code ON permanently
c9d9a2a (-595)glb96Update delta kick for RTP: add user-friendly prints
c60ebb4 (-596)OKcorrect: 4048 / 4048; 9minMatthias KrackFix default for workbasedir (match target testclean)
b7f2941 (-597)OKcorrect: 4048 / 4048; 9minMatthias KrackObsolete make targets removed
de8c1bb (-598)OKcorrect: 4048 / 4048; 9minMatthias KrackArch files for JURECA at FZ Juelich
4047e19 (-599)OKcorrect: 4048 / 4048; 9minOle SchüttDocs: Add missing newline after keyword aliases
e790daf (-600)OKcorrect: 4048 / 4048; 10minMatthias KrackIgnore potential error
7c12bb0 (-601)OKcorrect: 4048 / 4048; 9minOle SchüttDocs: Turn Sphinx warnings into errors
dd392e0 (-602)Ole SchüttDocs: Fix Markdown escaping
40b4148 (-603)Ole SchüttBibliography: Add safeguards against incomplete ISI records
f03b9d5 (-604)Ole SchüttBibliography: Fix entry Musaelian2023
a7a4105 (-605)Ole SchüttBibliography: Make citation keys case-insensitive
6a8d3cb (-606)OKcorrect: 4048 / 4048; 10minabussyFixed minor sparse tensor force bug
934a489 (-607)OKcorrect: 4048 / 4048; 10minOle SchüttDocs: Add Sphinx-based manual
03f49e9 (-608)OKcorrect: 4048 / 4048; 10minHans PabstLIBXSMM 2.0: ensure compatibility
fe1068d (-609)OKcorrect: 4048 / 4048; 10minMatthias KrackJust do not abort if mpiexec is not found
014a07e (-610)Matthias KrackDrop check for system mpiexec command
d0ac4d4 (-611)OKcorrect: 4048 / 4048; 9minabussyXAS_TDP| Add option to printout X,Y,Z component of dipole
ca43cd2 (-612)OKcorrect: 4048 / 4048; 9minFrederick SteinFix RSE energy calculation (#2806)
337eb80 (-613)OKcorrect: 4048 / 4048; 9minOle Schüttgrid: For GPU backend store large Cab in global memory
42a4852 (-614)OKcorrect: 4048 / 4048; 9minMatthias KrackChange MPICH default device from ch3 to ch4
647de83 (-615)Matthias KrackDuplicate line removed
4dc27d6 (-616)OKcorrect: 4048 / 4048; 9minMatthias KrackUpdate arch files
28b8b17 (-617)OKcorrect: 4048 / 4048; 10minMatthias KrackOpenBLAS 0.3.21 -> 0.3.23
b7cf240 (-618)Frederick SteinBump SpLA to version 1.5.5 (#2800)
8f45091 (-619)Frederick SteinBump to LibXC 6.2.0 (#2799)
b314dfa (-620)OKcorrect: 4048 / 4048; 8minTaillefumier Mathieugrid: Reduce shared memory usage of HIP backend
b81857f (-621)Ole Schüttgrid: Fix inconsistent tolerances in grid_unittest
6d12910 (-622)OKcorrect: 4048 / 4048; 9minOle SchüttAdjust tolerance of xTB/regtest-1/si_geo.inp
6acae23 (-623)OKcorrect: 4048 / 4048; 9minMatthias KrackPLUMED 2.8.1 -> 2.8.2
3a7d654 (-624)OKcorrect: 4048 / 4048; 9mingabriele16enable allegro/nequip to work with float32 and float64
a11bcb3 (-625)OKcorrect: 4048 / 4048; 10minMatthias KrackUpdate description in arch files
a873ffd (-626)Matthias Krackgcc 12.2.0 -> 12.3.0
d4cb795 (-627)OKcorrect: 4048 / 4048; 9minfbelleEC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)
d6d429a (-628)OKcorrect: 4040 / 4040; 10minMatthias KrackUpdate input description
9f37324 (-629)Matthias KrackUpdate input description
acc1b77 (-630)Matthias KrackEnable parsing of simple functions
a8a26f8 (-631)OKcorrect: 4040 / 4040; 9minMatthias KrackIntroduce cell tag
dbc654d (-632)Matthias KrackReshuffle cell routines
ef2fea4 (-633)OKcorrect: 4040 / 4040; 9minOle Schüttgrid: Skipping ortho_density_l0505.task for HIP backend
dbe90be (-634)Ole SchüttAdjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp
f86bd84 (-635)Ole SchüttAdd four more tests to SLOW_TESTS_SUPPRESSIONS
65f5573 (-636)OKcorrect: 4040 / 4040; 9minOle Schüttgrid: Enable GPU backend for QS/regtest-gpw-1/Ar-3.inp
c340a2d (-637)Ole Schüttgrid: Fix bug in GPU integrate kernel for large basis sets
98d2d7a (-638)Ole Schüttgrid: Reduce GPU shared memory by processing Cab piecewise
17d3cc5 (-639)Ole Schüttgrid: Refactor prep/get_term into closures cab_add/get
39f629b (-640)Ole Schüttgrid: Touchup README.md
9a77c31 (-641)Ole Schüttgrid: Simplify computation of ico/jco bounds
801dac1 (-642)Ole Schüttgrid: Check for errors after GPU kernel launch
b823aae (-643)OKcorrect: 4040 / 4040; 10minDr. Mathieu TaillefumierMake pretty
44429d7 (-644)Dr. Mathieu TaillefumierOne more fix doing things properly
f785444 (-645)Dr. Mathieu Taillefumier[cmake] Use the proper option name for building shared libraries
c84453d (-646)Dr. Mathieu Taillefumiermake pretty
ebbdb58 (-647)Dr. Mathieu TaillefumierAdd a CP2K_BUILD_OPTIONS with some default dependencies.
b0e0e43 (-648)OKcorrect: 4040 / 4040; 9minOle SchuettReduce output of 2gly_IT-NEB-CV.inp
f3f196f (-649)OKcorrect: 4040 / 4040; 9minabussyFixed virial bug in sparse tensor methods
7bc86a7 (-650)OKcorrect: 4040 / 4040; 9minMathieu Taillefumier[toolchain] Fix a cosma build issue
d168495 (-651)OKcorrect: 4040 / 4040; 9minOle Schüttgrid: Change input enum from REF to REFERENCE to notify users
9d2e4c7 (-652)OKcorrect: 4040 / 4040; 10minOle Schüttgrid: Simplify REF backend to return it to its original purpose
77977db (-653)Ole Schüttgrid: Switch to CPU backend for single pgf products
956d55e (-654)Ole Schüttgrid: Fix GRID_NBACKENDS
859ad78 (-655)OKcorrect: 4040 / 4040; 9minMatthias KrackDo not print restart and trajectory files
acb1423 (-656)Matthias KrackDo not print spline information
ad49faa (-657)Matthias KrackDo not print Hessian
b26fc67 (-658)Matthias KrackDo not print restart file
36a16a9 (-659)Matthias KrackDo not print cube files
a834238 (-660)Matthias KrackReduce print level to medium
c7f5bfc (-661)Matthias KrackDo not print spline information
1a75dec (-662)OKcorrect: 4040 / 4040; 9minMatthias KrackKeep the restart file; lower print level
ebc6796 (-663)Matthias KrackReduce test output
c863a3d (-664)FAILEDcorrect: 4039 / 4040; failed: 1; 10minMatthias KrackReduce test output and update suppression file (#2773)
acf5a7f (-665)OKcorrect: 4040 / 4040; 9minOle SchüttAdjust tolerances of QS/regtest-tddfpt-admm
1123c30 (-666)Ole Schüttgrid: Fork REF backend and name it CPU
da30843 (-667)OKcorrect: 4036 / 4036; 10minOle Schüttgrid: Rename CPU backend to DGEMM
25a9d3a (-668)OKcorrect: 4036 / 4036; 10minMatthias KrackReduce the output of the k point tests
233d815 (-669)OKcorrect: 4036 / 4036; 10minMatthias KrackReduce the output of the PIMD tests
f136253 (-670)OKcorrect: 4036 / 4036; 10minOle Schütt Regtesting: Add check for tests that produce too much output
9ef1487 (-671)OKcorrect: 4036 / 4036; 10minOle SchüttAdjust tolerance of QS/regtest-nmr-6/no-gapw-1.inp
07faf07 (-672)Ole SchüttDocker: Speedup AiiDA test by setting OMP_NUM_THREADS
e0ef5d2 (-673)OKcorrect: 4036 / 4036; 10minOle SchüttDocker: Move CMake test into test_cmake.sh
c772426 (-674)OKcorrect: 4036 / 4036; 10minOle Schüttgrid: Call MPI_Init and MPI_Finalize in grid_unittest
7a40705 (-675)OKcorrect: 4036 / 4036; 10minJuerg HutterSome refactoring of IAO code (#2766)
cdd1f47 (-676)OKcorrect: 4035 / 4035; 10minMatthias KrackStay with gcc version 12 (instead of 13.1)
5c5cd71 (-677)OKcorrect: 4035 / 4035; 10minMatthias KrackAdjust tolerances
12c03de (-678)OKcorrect: 4035 / 4035; 10minOle SchüttReformat with black 23.3.0
6b21f62 (-679)Ole Schüttprecommit: Upgrade Python packages
67345a8 (-680)OKcorrect: 4035 / 4035; 10mingabriele16corrected Allegro refs. Raise error if .pth not found
7d51e9a (-681)OKcorrect: 4035 / 4035; 10minMatthias KrackAdd cell symmetry keyword hexagonal_gamma_120
e162f23 (-682)OKcorrect: 4030 / 4030; 10minJuerg HutterBug fix for 2D ANALYTIC Poisson solver (4 regtests) (#2757)
21203e0 (-683)OKcorrect: 4030 / 4030; 9minMatthias KrackUpdate CMake version (3.25.1 -> 3.26.3)
5dafbb2 (-684)OKcorrect: 4030 / 4030; 10minMatthias KrackPrint only 1 instead of 3 backup copies by default
f774da4 (-685)OKcorrect: 4030 / 4030; 10minMatthias KrackAdjust tolerances for new tests
4aed5d1 (-686)OKcorrect: 4030 / 4030; 10minMatthias KrackDo not transform cell matrix to triangular form by default with CELL_OPT
784694e (-687)OKcorrect: 4027 / 4027; 10minMatthias KrackDrop non-existent cmake flag
84b2f9a (-688)OKcorrect: 4027 / 4027; 10minabussyRTP| fixed ADMM restart
3afc380 (-689)OKcorrect: 4025 / 4025; 10minglb96Projection mo rtp (#30)
d057234 (-690)OKcorrect: 4024 / 4024; 9minJuerg HutterApply generalize API for cp_fm_release (#2743)
94e961a (-691)OKcorrect: 4024 / 4024; 9minOle SchüttConventions: Ban calls to EXECUTE_COMMAND_LINE
318685d (-692)OKcorrect: 4024 / 4024; 10minJuerg HutterInitialize iao_env_type (#2745)
e08f4c8 (-693)OKcorrect: 4024 / 4024; 10minJuerg HutterMore refactoring, adding efield output (#2742)
056b934 (-694)Matthias KrackAvoid singular DIIS matrix
00a3bc3 (-695)Matthias KrackUpdate arch files (COSMA 2.6.5 -> 2.6.6)
8586e6b (-696)Ole SchüttAdjust threshold of G0W0_kpoints_in_self_energy_gap_printing.inp
2b69d86 (-697)Dr. Mathieu Taillefumier[toolchain] Update cosma to latest version
9d075a8 (-698)OKcorrect: 4024 / 4024; 10minMatthias KrackPrint setup info in arch files
2c8478b (-699)Matthias KrackUse variable for package version
d72af88 (-700)OKcorrect: 4024 / 4024; 10minMatthias KrackFix typos
1ebcba8 (-701)OKcorrect: 4024 / 4024; 9minMatthias KrackUpdate arch files (COSMA 2.6.5)
4733487 (-702)FAILEDCompilation failedabussyRTP| Enabled ADMM with GAPW
89e8318 (-703)FAILEDCompilation failedOle SchüttDocker: Add cmake consistency check to misc tests
6588233 (-704)FAILEDCompilation failedMatthias KrackUpdate arch files (COSMA 2.6.5)
1fa64e0 (-705)OKcorrect: 4023 / 4023; 10minOle SchüttDashboard: Rename test Python to Misc
ba4444c (-706)OKcorrect: 4023 / 4023; 10minOle SchüttAdd one more missing file to CMakeLists.txt
6edb655 (-707)Dr. Mathieu TaillefumierAdd missing files in CMakeLists.txt
0d59707 (-708)Dr. Mathieu Taillefumier[toolchain] ADd dbcsr script
5fd8e75 (-709)Dr. Mathieu Taillefumier[cmake] Add src file consistency check between CMakeLists.txt and src directory
f6f7c11 (-710)OKcorrect: 4023 / 4023; 10minJuerg HutterRefactoring WFN Localization (#2728)
04dd581 (-711)OKcorrect: 4023 / 4023; 10minOle SchüttToolchain: Revert to not installing libtorch by default
2746062 (-712)OKcorrect: 4023 / 4023; 10minOle SchüttAdd default initializers to qs_diis_types.F and fist_nonbond_env_types.F
e5825b6 (-713)FAILEDcorrect: 4022 / 4023; wrong: 1; 9minOle SchüttMove calls to (p)drot into cp_fm_basic_linalg.F
b57c5e4 (-714)OKcorrect: 4023 / 4023; 10minOle SchüttDBT: Add default initializers and touch up Doxygen
6cce7c8 (-715)OKcorrect: 4023 / 4023; 10mingabriele16Inference of Allegro implemented into Fist (#2722)
b234498 (-716)OKcorrect: 4023 / 4023; 10minabussyKPOINTS| Implementation of the DIIS/Diag. solver
a5f008f (-717)OKcorrect: 4023 / 4023; 10minMatthias Krackmake pretty
5d14be9 (-718)Matthias KrackUpdate README.md
b07768f (-719)Matthias KrackCreate README.md
8af2ea8 (-720)OKcorrect: 4023 / 4023; 10minJuerg HutterParallel Jacobi Rotations for IAO bonds (#2714)
6a8f4e9 (-721)FAILEDcorrect: 4022 / 4023; failed: 1; 10minglb96RTP: Fix restart for velocity gauge
ef71e33 (-722)FAILEDcorrect: 4022 / 4023; failed: 1; 10minJuerg HutterFix parallel IAO: use cp_fm_geadd and check in cp_fm_scale_and_add fo… (#2711)
b88610e (-723)FAILEDcorrect: 4022 / 4023; failed: 1; 10minDr. Mathieu Taillefumier[toolchain] Update COSMA
8205297 (-724)FAILEDcorrect: 4022 / 4023; failed: 1; 10minJuerg HutterIntrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) (#2707)
77ac925 (-725)OKcorrect: 4021 / 4021; 10minOle Schuettgrid: Touch up README.md
0820b36 (-726)Jan WilhelmWrite GW quasiparticle energies with 0.1 meV precision
37c9bd6 (-727)OKcorrect: 4021 / 4021; 10minabussyXAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL
dc34ec9 (-728)OKcorrect: 4021 / 4021; 10minOle SchuettAdd generate_apptainer_def_files.py to test_python.sh
d020b97 (-729)OKcorrect: 4021 / 4021; 10minMatthias KrackMore options for apptainer build
d4020ab (-730)OKcorrect: 4021 / 4021; 10mingabriele16modified libtorch toolchain flags to enable gpu support
7f090fb (-731)OKcorrect: 4021 / 4021; 10minMatthias KrackUpdate arch file
5e5e632 (-732)OKcorrect: 4021 / 4021; 10minOle SchüttDBM: Avoid zero-sized GPU memory allocations
5d1502a (-733)Ole SchüttConventions: Fix predicate for c016
3b6ee06 (-734)Matthias KrackAdapt tolerance
af93dfb (-735)Matthias KrackAdd Intel compiler flag for standard compliant Fortran C interoperability (@oschuett)
209681f (-736)Matthias KrackTry DPC++/C++ Intel compiler (icpx/icx) as default
97946bc (-737)OKcorrect: 4021 / 4021; 9minMatthias KrackInitialize arrays
49d8b8c (-738)OKcorrect: 4021 / 4021; 9minMatthias KrackSupport building CP2K containers with apptainer (singularity)
0165da4 (-739)OKcorrect: 4021 / 4021; 9minFrederick SteinFix conventions, slow tests
b27f10c (-740)Frederick SteinMake arrays in calling routines contiguous
ee63e28 (-741)Frederick SteinMake arrays contiguous, simplify intialization
04bd85b (-742)Frederick SteinMake arrays contiguous
fdbe03a (-743)Frederick SteinUse aligned fft buffers in case of a?buf
5594c26 (-744)Frederick SteinUse aligned fft buffers in case of zopt, ziptr, tbuf, ...
1a59395 (-745)Frederick SteinUse aligned fft buffers in case of p?buf
ea2850b (-746)Frederick SteinUse aligned fft buffers in negf_integr_cc
6268640 (-747)Frederick SteinAdd allocation and freeing routines to aligned memory from FFTW
e59b382 (-748)Frederick SteinFFTW: Switch to the Fortran 2003 interface
1bdd828 (-749)OKcorrect: 4021 / 4021; 9minOle SchüttAdd Li2-0-SCF-PBE.inp and Ar_mixed_cylindrical.inp to SLOW_TESTS
91c7228 (-750)Ole SchüttDocker: Add cp2k-ci.conf
09e2302 (-751)OKcorrect: 4021 / 4021; 10minMatthias KrackExport I_MPI_CXX
57b3283 (-752)Matthias KrackPrepare switch from classic to DPC++/C++ Intel compiler
b22e234 (-753)OKcorrect: 4021 / 4021; 10minBeliz Sertcanexample CAM-B3LYP XC section (#2687)
b9b7165 (-754)OKcorrect: 4021 / 4021; 10minMatthias KrackInitialize arrays
8538da6 (-755)Beliz Sertcankeyword to print NTOs of specific states, or within the threshold (#2685)
c9dfd2a (-756)OKcorrect: 4020 / 4020; 10minJuerg HutterSome small updates and fixes (#2683)
ecf4ca1 (-757)FAILEDcorrect: 4017 / 4018; wrong: 1; 10minOle SchüttConventions: Add check for ASSOCIATE inside OMP PARALLEL region
f0ee6e0 (-758)Ole SchüttDBM: Fix Makefile and doxygen
00b8c2b (-759)OKcorrect: 4018 / 4018; 10minfbelleEC| Add reference Belleflamme2023 (#2682)
ea454b3 (-760)OKcorrect: 4018 / 4018; 10minMatthias KrackTest wavefunction restart file functionality
d1a8893 (-761)OKcorrect: 4017 / 4017; 10minglb96fixed (#20)
8dec69c (-762)OKcorrect: 4017 / 4017; 10minEdward DitlerRemove associate constructs within OMP regions
b90168c (-763)OKcorrect: 4017 / 4017; 10minMatthias KrackDisable some debug flags
9bf2b20 (-764)FAILEDcorrect: 4016 / 4017; failed: 1; 17minmattiatjreverse associate statement for nl commutators
d677d0d (-765)OKcorrect: 4017 / 4017; 15minfbelleEC| Add regtest for Harris and DCDFT with ADDED_MOS (#2675)
409e5b1 (-766)FAILEDcorrect: 4012 / 4013; failed: 1; 16minOle SchüttToolchain: Restore --no-check-certificate option
cf9aaa3 (-767)Juerg HutterADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… (#2673)
0716bbd (-768)OKcorrect: 4009 / 4009; 15minMatthias KrackUpdate Intel arch file
a5f7dff (-769)OKcorrect: 4009 / 4009; 15minJuerg HutterAdded MOs for low scaling RPA forces, some refactoring, regtests (#2669)
e5cb9ae (-770)Juerg HutterBug fix for atomic 2nd and 3rd derivatives of XC GGA functionals (#2667)
939edba (-771)FAILEDcorrect: 4002 / 4004; failed: 2; 35minMatthias KrackRetire older Intel testers
e19d499 (-772)FAILEDcorrect: 4002 / 4004; failed: 2; 35minJuerg HutterRefactoring of linres solver (#2665)
07ce178 (-773)Frederick SteinAdd more initializers (#2663)
3f6365a (-774)FAILEDcorrect: 4002 / 4004; failed: 2; 36minMatthias KrackMatch input and project name
859a981 (-775)FAILEDcorrect: 4002 / 4004; failed: 2; 37minFrederick SteinFix massively parallel calculation (#2662)
fd1b697 (-776)FAILEDcorrect: 4002 / 4004; failed: 2; 36minMatthias KrackExtend slow test suppression list
a95b6f7 (-777)Matthias KrackAdd QS performance test
60e7f91 (-778)FAILEDcorrect: 4001 / 4004; wrong: 1; failed: 2; 30minMatthias KrackRevise Intel compiler flags without MPI
e56efd9 (-779)FAILEDcorrect: 4000 / 4004; wrong: 2; failed: 2; 36minMatthias KrackFix INTENT attribute
6d44348 (-780)Matthias KrackFix INTENT attribute
3c672a1 (-781)FAILEDcorrect: 4002 / 4004; failed: 2; 36minMatthias KrackDrop W-flags not supported by the Intel compiler
32f3450 (-782)Matthias KrackPartially revert #2652
40dbbd6 (-783)Matthias KrackAllow tab characters also in arch files
72567a7 (-784)Matthias KrackGenerate Intel specific arch files with toolchain
96c0780 (-785)Matthias KrackUpdate docker files for Intel
acdfcf0 (-786)Matthias KrackUpdate Intel arch file
58905b1 (-787)Matthias KrackFix typo
4bf25d8 (-788)Matthias KrackPrint more variable settings during Intel toolchain build
828a98d (-789)Matthias KrackSIRIUS: switch from Debug to RelWithDebInfo
f0474af (-790)Matthias KrackRevise Intel compiler flags
67aea9e (-791)Matthias KrackUse Intel MPI only with the Intel compiler
162ae89 (-792)Matthias KrackFix typos
7fb4021 (-793)Matthias KrackChange CMAKE_BUILD_TYPE for SIRIUS
69bb553 (-794)Matthias KrackAvoid double slashes in compiler path
1dc108c (-795)Matthias KrackAdd SIRIUS again to Intel container build
80ce1df (-796)Matthias KrackReduce compilation time
fe7e60c (-797)Matthias KrackDisable SIRIUS build with Intel for the time being
c61313d (-798)Matthias KrackAvoid double slashes in path names
c971ca6 (-799)Hans PabstDBCSR: use tuned parameters after A100-parameters became available (#2655)
ffa692a (-800)FAILEDcorrect: 4002 / 4004; failed: 2; 36minJuerg HutterEnable SCREEN_ON_INITIAL_P for ROKS and TDDFPT forces run (#2653)
f26eaef (-801)FAILEDcorrect: 4001 / 4004; wrong: 1; failed: 2; 37minFrederick SteinAdd some initializers, fix dashboard (#2652)
b951fa5 (-802)FAILEDcorrect: 4002 / 4004; failed: 2; 33minJuerg HutterFarming: rename of variables and introduction of external commands (#2649)
a7bd535 (-803)FAILEDcorrect: 4001 / 4003; failed: 2; 37minOle Schuett Suppress one more slow test
a26b341 (-804)FAILEDcorrect: 4001 / 4003; failed: 2; 36minOle SchuettSuppress three more slow tests
4db06f0 (-805)FAILEDcorrect: 4001 / 4003; failed: 2; 37minFrederick SteinReorder modules related to MPI (#2647)
afe0d05 (-806)FAILEDcorrect: 4001 / 4003; failed: 2; 36minFrederick SteinFix thresholds and a missing dependency of a few regtests (#2646)
eddef23 (-807)FAILEDcorrect: 4001 / 4003; failed: 2; 36minFrederick SteinFurther refactoring of message_passing module (#2645)
f24923d (-808)Dr. Mathieu Taillefumier[cmake] cmake fix
764ce72 (-809)FAILEDcorrect: 4001 / 4003; failed: 2; 36minJuerg HutterRegtests for XC_KERNEL GGA run (#2644)
49cb240 (-810)FAILEDcorrect: 4001 / 4003; failed: 2; 36minJuerg HutterXC_KERNEL GGA option (#2642)
4e8b7c4 (-811)FAILEDcorrect: 3999 / 4001; failed: 2; 36minJan Wilhelmopen-shell in periodic GW and local gap printing
8334c8f (-812)FAILEDcorrect: 3998 / 4000; failed: 2; 36minOle SchüttAdd QS/regtest-kg/geo-phase-1.inp to SLOW_TESTS_SUPPRESSIONS
ed9166e (-813)FAILEDcorrect: 3998 / 4000; failed: 2; 30minglb96fixed
bd96861 (-814)FAILEDcorrect: 3997 / 4000; failed: 3; 31minOle SchuettCubecruncher: Update Makefile
75e8cb9 (-815)FAILEDcorrect: 3997 / 4000; failed: 3; 36minFrederick SteinFix threshold for Intel
6c598af (-816)Frederick SteinFix for the intel compiler
484f877 (-817)Frederick SteinRemove unused suppressions
153958f (-818)Frederick SteinCheck contiguity of arguments
ab6b9ad (-819)Frederick SteinSet the dimensionality of a cartesian communicator with the set_handle function
066d5cd (-820)Frederick SteinMove metadata from cp_para_types and cp_blacs_env to the respective low-level types
cfb00a7 (-821)Frederick SteinRename cp_context_type to reflect the reference to the blacs library
4f41ba7 (-822)Frederick SteinSwitch from POINTERs to ALLOCATABLEs
19f2ad5 (-823)Frederick SteinMake ref_count and owns_group private
a8ddeea (-824)Frederick SteinImprove documentation of the MPI module
3c1a876 (-825)Frederick SteinMake cp_para_env_type an extension to mp_comm_type, refactoring
b4e1890 (-826)Frederick SteinExtend mp_cart_type to cp_para_cart_type, refactoring
7bbee7e (-827)Frederick SteinExtend cp_context_type to cp_blacs_env_type, refactoring
0b78d42 (-828)Frederick SteinAdd initialization routine
9ee8bdf (-829)FAILEDcorrect: 3997 / 4000; failed: 3; 31minJuerg HutterRegtests for TDDFPT GAPW forces (#2636)
bbf16fb (-830)FAILEDcorrect: 3989 / 3992; failed: 3; 31minOle SchuettRemove unused GitHub workflows
e1cb72e (-831)mattiatjFix logicals for RTP/Ehrenfest
26d600e (-832)FAILEDcorrect: 3988 / 3991; failed: 3; 37minJuerg HutterSelect DOF for finite difference debugging (dipole and force) (#2630)
d649f8f (-833)FAILEDcorrect: 3986 / 3989; failed: 3; 36minJuerg HutterActivate force/stress debug printing from input (#2627)
78ff48d (-834)FAILEDcorrect: 3985 / 3989; wrong: 1; failed: 3; 36minglb96RTP: Add velocity gauge
90e3ec8 (-835)Juerg Hutterfxc potential (#2626)
be1541d (-836)FAILEDcorrect: 3986 / 3988; failed: 2; 35mindependabot[bot]Bump markdown-it-py from 2.1.0 to 2.2.0 in /tools/precommit
b9fdf4e (-837)Matthias KrackFix for libint build with Intel oneAPI
1da4a73 (-838)FAILEDcorrect: 3986 / 3988; failed: 2; 29minDr. Mathieu TaillefumierUse one CMakeLists.txt file for each C dependency when it makes sense
74355ed (-839)Dr. Mathieu Taillefumiercreate the cmake find module for cp2k
ca396fc (-840)Ole SchüttRefactor get_atomic_kind_set to expect ALLOCATABLE.
a77e659 (-841)Frederick SteinFix unassociated lumo_ptr (#2618)
444a873 (-842)FAILEDcorrect: 3986 / 3988; failed: 2; 30minOle SchüttRegtesting: Replace misused create_task with immediate await
441fa0e (-843)FAILEDcorrect: 3985 / 3988; wrong: 1; failed: 2; 29minMatthias KrackAdd requirement for regression testing
1edf9b7 (-844)FAILEDcorrect: 3986 / 3988; failed: 2; 30minOle SchüttDocker: Remove build files to reduce image size
04096ff (-845)FAILEDcorrect: 3986 / 3988; failed: 2; 36minJuerg HutterLow spin ROKS with hybrid functionals (no ADMM) + regtests (#2582)
8c73008 (-846)FAILEDcorrect: 3983 / 3985; failed: 2; 35minmattiatjrefactor build_local_moments_der_matrix (#2577)
2e6be7a (-847)FAILEDcorrect: 3983 / 3985; failed: 2; 30minOle SchüttCMake: Add generate_cmakelists.py
3c9a402 (-848)Edward DitlerReplace remaining cp_fm_gemm calls
b2cb13c (-849)Edward DitlerFix coding conventions
64b48f6 (-850)FAILEDcorrect: 3983 / 3985; failed: 2; 35minOle SchüttConventions: Assign more specific c-numbers
8eefebb (-851)dependabot[bot]Bump werkzeug from 2.2.2 to 2.2.3 in /tools/precommit
c11120c (-852)FAILEDcorrect: 3983 / 3985; failed: 2; 35minFrederick SteinFix detection of system Open MPI (#2578)
f387d9e (-853)FAILEDcorrect: 3983 / 3985; failed: 2; 35minDr. Mathieu TaillefumierAdd missing Fortran files to CMakeLists.txt
239d071 (-854)FAILEDcorrect: 3983 / 3985; failed: 2; 35minOle SchüttRemove unnecessary stats from ALLOCATE in qs_rho_atom_methods.F
91b75ff (-855)Ole SchüttAdd default initializers to qs_rho_atom_types.F
e9823b4 (-856)Ole SchüttAdd default initializers to qs_linres_types.F
685d0db (-857)FAILEDcorrect: 3983 / 3985; failed: 2; 29minTaillefumier MathieuMore cmake updates (#2570)
d463602 (-858)FAILEDcorrect: 3983 / 3985; failed: 2; 30minEdward DitlerImplementation of the NVPT for APTs and AATs in velocity form (#2568)
81b9807 (-859)FAILEDcorrect: 3982 / 3984; failed: 2; 30minmarcellaprettify (#2571)
bc2b9ad (-860)FAILEDcorrect: 3982 / 3984; failed: 2; 36minOle SchüttConventions: Make default initializers mandatory
52c01cb (-861)FAILEDcorrect: 3982 / 3984; failed: 2; 36minFrederick SteinFix conventions (#2565)
d99951c (-862)FAILEDcorrect: 3982 / 3984; failed: 2; 36minOle SchüttConventions: Add wiki links for in-depth explanations
9dbcf48 (-863)Ole SchüttAdd Ne-hybrid-periodic-shortrange.inp to legacy slow tests
3a22c34 (-864)FAILEDcorrect: 3982 / 3984; failed: 2; 36minglb96RTP: Fix segfault and adjust tolerances
9bd9310 (-865)FAILEDcorrect: 3980 / 3984; wrong: 2; failed: 2; 35minEdward DitlerAdd qs_dcdr implementation for nspins>1
1891bb1 (-866)FAILEDcorrect: 3981 / 3983; failed: 2; 30minFrederick SteinReplace arrays of cp_cfm_p_type with arrays of cp_cfm_type (#2555)
6b3d500 (-867)FAILEDcorrect: 3981 / 3983; failed: 2; 30minOle SchüttAdd default initializers to rt_propagation_types.F
5def639 (-868)FAILEDcorrect: 3981 / 3983; failed: 2; 35minFrederick SteinAdjust threshold
4ed5e4c (-869)Frederick SteinFix non_overridable mpiwrap
a4dddda (-870)Frederick SteinImprove name to duplicate communicator
ca94894 (-871)Frederick SteinAdd exceptions to slow tests
6a8dd72 (-872)Frederick SteinRefactor and simplify
da3ffd9 (-873)Frederick SteinIntroduce default communicator
72a260a (-874)Frederick SteinCheck communicator release in serial mode
d721894 (-875)Frederick SteinRefactor cp_para_env types
3f2ee04 (-876)Frederick SteinExtend mp_comm_type to mp_cart_type, bind respective routines
a20be3f (-877)Frederick SteinAdd a simple copy for assignments
40d1948 (-878)Frederick SteinMake arguments of functions of cartesian communicators polymorphic
3e8cddd (-879)Frederick SteinMake member functions non-overridable
5c1b4f8 (-880)Frederick SteinBind MPI wrapper routines to the corresponding MPI data type
843d9fe (-881)FAILEDcorrect: 3980 / 3983; wrong: 1; failed: 2; 35minMatthias KrackUpdate arch files (SIRIUS 7.3.2 -> 7.4.3)
d51b722 (-882)FAILEDcorrect: 3981 / 3983; wrong: 1; failed: 1; 35minOle SchüttDocker: Upgrade mypy to speedup python test
546138b (-883)Matthias KrackFix wrong target assignment
427e198 (-884)FAILEDcorrect: 3981 / 3983; wrong: 1; failed: 1; 35minglb96Add linear density delta kick
3114f69 (-885)Dr. Mathieu TaillefumierUpdate SIRIUS
05bd493 (-886)Ole SchüttDashboard: Fix generate_regtest_survey.py
18edcb3 (-887)Rangsiman KetkaewAdd .vscode to .gitignore
7740c9a (-888)FAILEDcorrect: 3956 / 3957; failed: 1; 33minFrederick SteinAdd slow tests
41df8e9 (-889)Frederick SteinUse mpiexec in favor of mpirun
dc4cb0e (-890)Frederick SteinUse mpifort in favor of mpif90
c17f64e (-891)FAILEDcorrect: 3956 / 3957; failed: 1; 34minMatthias KrackAdd more target mappings for gcc to OpenBLAS
6b17b8f (-892)Andreas FischerFix typo in arch/Linux-intel-x86_64.psmp
add1d78 (-893)FAILEDcorrect: 3956 / 3957; failed: 1; 34minmattiatjfix strings
f64c274 (-894)mattiatjupdate keyword descriptions for RTP
45a2e79 (-895)FAILEDcorrect: 3956 / 3957; failed: 1; 33minOle SchüttFix various simple Valgrind issues
75bc0d2 (-896)Ole SchüttRegtesting: Add Valgrind option
03b4147 (-897)FAILEDcorrect: 3956 / 3957; failed: 1; 28minOle SchüttRemove some more unused parameters
3916455 (-898)FAILEDcorrect: 3955 / 3957; failed: 2; 34minOle SchüttLet nequip_unittest fail when libtorch is missing
0e32797 (-899)Ole SchüttRegtesting: Introduce tests/UNIT_TESTS file
e3281e0 (-900)FAILEDcorrect: 3957 / 3958; failed: 1; 34minOle SchüttDocker: Fix typo in cmake variable and add check for warnings
755e56a (-901)FAILEDcorrect: 3957 / 3958; failed: 1; 33minOle SchüttToolchain: Add -Werror=unused-parameter and -Werror=unused-label
9f57795 (-902)Ole SchüttRemove unused label from beta_gamma_psi.F
94dc867 (-903)Ole SchüttRemove unused parameters
8f18a4e (-904)FAILEDcorrect: 3957 / 3958; failed: 1; 34minOle SchüttFIST: Fix CMake build and conventions for NequIP
1ed42ca (-905)FAILEDcorrect: 3957 / 3958; failed: 1; 34mingabriele16FIST: Add NequIP equivariant neural network potentials
452b325 (-906)FAILEDcorrect: 3957 / 3958; failed: 1; 34minmattiatjRefactor allocations of imaginary parts for RTP (#2531)
ba72484 (-907)OKcorrect: 3958 / 3958; 33minMatthias KrackAdd info for sourceable arch files and links to HowTos
4832040 (-908)OKcorrect: 3958 / 3958; 33minMatthias KrackKeep compatibility with bash v3
cd787c2 (-909)OKcorrect: 3958 / 3958; 33minOle SchüttPAO: Fix unused parameter and CMake build
5e06bd5 (-910)OKcorrect: 3958 / 3958; 33minglb96Update track imag density (#6)
6a4002a (-911)OKcorrect: 3958 / 3958; 33minMatthias KrackConsider target CPU in OpenBLAS toolchain build
530234f (-912)FAILEDcorrect: 3957 / 3958; wrong: 1; 34minOle SchüttRegtesting: Fix issue with Python 3.6
aae080e (-913)Ole SchüttPAO: Add missing mp_sum to pao_calc_AB_equi
9d24617 (-914)Ole SchüttPAO: Use correct distribution in pao_calc_AB_equi
a9db994 (-915)Ole SchüttPAO: Add equivariant parametrization
1a8a8ac (-916)Ole SchüttDocker: Do not flag slow tests in minimal build
ae35d1c (-917)Ole SchüttRegtesting: Fix DeprecationWarning
f8cade4 (-918)OKcorrect: 3953 / 3953; 27minDr. Mathieu TaillefumierMore cmake fixes
52891dc (-919)OKcorrect: 3953 / 3953; 28minJuerg HutterNew Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (#2511)
b01cdf0 (-920)OKcorrect: 3951 / 3951; 33minOle SchüttRegtesting: Add check for slow tests
0ea91c6 (-921)OKcorrect: 3951 / 3951; 28minFrederick SteinAccelerate more tests
10ddac4 (-922)FAILEDcorrect: 3950 / 3951; wrong: 1; 33minFrederick SteinFix segfaults
cb4512d (-923)Frederick SteinFix threshold
60432cd (-924)FAILEDcorrect: 3949 / 3951; failed: 2; 34minFrederick SteinReplace arrays of cp_fm_p_type with arrays of cp_fm_type (#2513)
baad364 (-925)Frederick SteinAccelerate some of the regtests
e64b331 (-926)OKcorrect: 3951 / 3951; 29minTaillefumier MathieuVarious cmake improvements
e865488 (-927)OKcorrect: 3951 / 3951; 29minMatthias KrackReduce optimisation level for paw_basis_types.F
d252d28 (-928)FAILEDcorrect: 3950 / 3951; failed: 1; 22minglb96Fix rtp partial occ density matrix (#4)
b578666 (-929)OKcorrect: 3951 / 3951; 21minglb96fix small issue: (i) print already done in anoter subroutine, (ii) print the actual occupation of the mos during rtp
6769890 (-930)OKcorrect: 3951 / 3951; 21minFrederick SteinAdd option to set number of MP2 integration groups externally
b673757 (-931)Juerg HutterNew scheme to allow for extended local basis set in GAPW (#2503)
df34d87 (-932)FAILEDcorrect: 3940 / 3941; failed: 1; 34minOle SchüttRegtesting: Add --smoketest option
1653b3b (-933)Ole SchüttRemove deprecated do_regtest shell script
15b8176 (-934)FAILEDcorrect: 3940 / 3941; failed: 1; 29minFrederick SteinFix degenerate orbitals in MP2
8d394f6 (-935)FAILEDcorrect: 3940 / 3941; failed: 1; 29minMatthias KrackUpdate arch files (libxc 6.0.0 -> 6.1.0)
0e722df (-936)FAILEDcorrect: 3940 / 3941; failed: 1; 28minFrederick SteinBump LibXC to version 6.1.0
d479bf3 (-937)FAILEDcorrect: 3940 / 3941; failed: 1; 34minMatthias KrackExclude unused lib from toolchain build
719a8cd (-938)FAILEDcorrect: 3940 / 3941; failed: 1; 28minabussyLow-scaling| minor optimization of RI-HFX/post-HF tensor code
b3f583d (-939)FAILEDcorrect: 3940 / 3941; failed: 1; 34minFrederick SteinAdjust preprocessor flags in arch files and toolchain
81cb08f (-940)Frederick SteinMake mpi_f08 opt-in
3c3bfb1 (-941)Frederick SteinRequire arrays to be contiguous wherever possible
2d7b827 (-942)Frederick SteinRemove never used variables
ebfc747 (-943)Frederick SteinAdjust arch files to missing mpi_f08 module
7234544 (-944)Frederick SteinUpdate installation instructions
2587b29 (-945)Frederick SteinAdd switch between mpi and mpi_f08
9b6bceb (-946)Frederick SteinSwitch to mpi_f08
cdc973b (-947)Frederick SteinFix compilation issues with intel
72f72f4 (-948)FAILEDcorrect: 3940 / 3941; failed: 1; 33minMatthias KrackFix build of static CP2K binary
0af815c (-949)Matthias KrackFix build of static CP2K binary
e390d0e (-950)Jan WilhelmRemove unused parameters from mp2_ri_2c.F
ebdeb28 (-951)Jan Wilhelmperiodic GW: RI with truncated Coulomb metric and memory reduction
523d85c (-952)FAILEDcorrect: 3939 / 3940; failed: 1; 32minFrederick SteinFix realspace_grid_types
87ec497 (-953)FAILEDcorrect: 3939 / 3940; failed: 1; 32minJuerg HutterRegtests for LnPP2 (#2491)
0afd20d (-954)FAILEDcorrect: 3925 / 3926; failed: 1; 32minFrederick SteinFix MP2 gradients with degenerate occ orbital pairs
e11c7d5 (-955)FAILEDcorrect: 3925 / 3926; failed: 1; 32minJuerg HutterSet core states for 4f in core LaPP (#2487)
bc46400 (-956)FAILEDcorrect: 3925 / 3926; failed: 1; 31minOle SchüttManual: Add 2023.1 release
5c1914d (-957)Ole SchüttManual: Add option to disable edit links for release
64a6e2e (-958)Ole SchüttUpdate cp2k_info.F to 2023
ffbd2cd (-959)FAILEDcorrect: 3925 / 3926; failed: 1; 31minOle Schüttprecommit: Check copyright banner in LICENSE files
86b6673 (-960)Ole Schüttupdate to 2023
b888bd8 (-961)FAILEDcorrect: 3925 / 3926; failed: 1; 31minAlfio LazzaroUpdate DBCSR
2f44d44 (-962)Alfio LazzaroRemove old Daint GPU-MC performance and Swan CCE tests
3169bf5 (-963)FAILEDcorrect: 3925 / 3926; failed: 1; 30minMatthias KrackSync arch files with toolchain
087a370 (-964)Ole SchüttTouch up benchmarks/QS_low_scaling_postHF/README.md
0e3ee1d (-965)Ole SchüttToolchain: Download GCC prerequisites from cp2k.org
b97619e (-966)Ole SchüttToolchain: Upgrade to ELPA 2022.11.001
05f53a4 (-967)Ole SchüttDBT: Fix uninitialized values in batched contraction
d9506c3 (-968)Ole SchüttRevert "Updating SIRIUS to latest version"
2216e23 (-969)FAILEDcorrect: 3919 / 3926; failed: 7; 27minJuerg HutterLnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475)
a7d57e0 (-970)FAILEDcorrect: 3918 / 3925; failed: 7; 31minabussyFix dashboard (HFX RTP)
b3e0832 (-971)FAILEDcorrect: 3918 / 3925; failed: 7; 31minabussyAdded low-scaling post-HF gradient benchmarks
e8639a4 (-972)FAILEDcorrect: 3918 / 3925; failed: 7; 30minJuerg HutterNew set of PP and basis sets for Lanthanides (#2472)
671523f (-973)FAILEDcorrect: 3918 / 3925; failed: 7; 31minabussyRTP| avoid recomputing HFX integrals if ions are fixed
f76a004 (-974)FAILEDcorrect: 3916 / 3923; failed: 7; 30minOle SchüttRemove unused autotools build system
11d7542 (-975)FAILEDcorrect: 3916 / 3923; failed: 7; 27minMatthias KrackInclude plumed into Darwin arm64 test (Apple M1)
0389982 (-976)FAILEDcorrect: 3916 / 3923; failed: 7; 31minMatthias KrackUpdate arch files (#2467)
dfa21c5 (-977)FAILEDcorrect: 3922 / 3923; failed: 1; 27minMatthias Krackmpich 3.4.3 -> 4.0.3
a8fdff0 (-978)Matthias Krackplumed 2.8.0 -> 2.8.1
bc9d179 (-979)Matthias Krackcmake 3.24.2 -> 3.25.1
219e404 (-980)OKcorrect: 3923 / 3923; 26minDr. Mathieu TaillefumierUpdating SIRIUS to latest version
2d9c002 (-981)OKcorrect: 3923 / 3923; 26minMatthias KrackAdjust tolerance
59c228a (-982)OKcorrect: 3923 / 3923; 27minHarald Forbertfix extrapolation reporting bug in NNPs [lduran]
6d2808e (-983)FAILEDcorrect: 3922 / 3923; failed: 1; 26minabussyFix OpenMPI toolchain
4989f36 (-984)OKcorrect: 3923 / 3923; 31minFrederick SteinRemove missing mentions of mpi2 or mpi3
0f4c3be (-985)OKcorrect: 3923 / 3923; 18minMatthias KrackRelocate shift
3dc8098 (-986)Matthias KrackRevise processing of -j flag
399e6db (-987)FAILEDcorrect: 0 / 54; wrong: 2; failed: 52; 2minMatthias KrackInitialize logical variables
4f5dc21 (-988)FAILEDcorrect: 747 / 801; failed: 54; 49minMatthias KrackAllow to limit the number of tasks for the toolchain build
7c2cbad (-989)FAILEDcorrect: 3922 / 3923; failed: 1; 25minMatthias KrackIntroduce force field database for Fist
77551af (-990)Frederick SteinFix dashboard
ee2fa20 (-991)Frederick SteinFix a few missing symbols
09b7866 (-992)Frederick SteinRefactor MPI file handle
eb42053 (-993)Frederick SteinRefactor MPI window handle
1384917 (-994)Frederick SteinRefactor MPI request handle
85c589e (-995)Frederick SteinReplace an isendrecv/waitall sequence with the corresponding blocking call
a093d8a (-996)Frederick SteinRefactor comparison operators for mp_comm_type
e9b5535 (-997)Frederick SteinRefactor mp_comm_* constants
a835182 (-998)Frederick SteinRefactor communicator handle, works with sdbg
385cb98 (-999)Matthias KrackAdd patch for missing comma at end of line in mgga_xc_b97mv.c
dcdcc00 (-1000)Matthias KrackRemove warning because the check is now performed all keywords
63b680d (-1001)Matthias KrackPrint warning until the LIBXC issue is resolved
c43c513 (-1002)Matthias KrackEnsure keyword names of non-zero string length
a251e6e (-1003)Matthias KrackEnsure section names of non-zero string length
6de0890 (-1004)Matthias KrackRellocate USE statement
f2b21f0 (-1005)Matthias KrackCheck for LIBXC parameter names of zero-string length
0a22203 (-1006)Frederick SteinEnforce blocksize to be the power of 2 if we work with ELPA
6122b45 (-1007)Matthias KrackFilter empty keywords
f5c3e57 (-1008)Matthias KrackUpdate arch files (ELPA)
eb0d6ee (-1009)FAILEDCompilation failedOle SchüttToolchain: Upgrade to ELPA 2022.11.001.rc2
904a2ce (-1010)Frederick SteinLimit the number of parallel communication channels to reduce the memory footprint
d8f3624 (-1011)FAILEDcorrect: 3922 / 3923; failed: 1; 29minTaillefumier MathieuVarious fixes for the cmake build system
9925f6d (-1012)FAILEDcorrect: 3922 / 3923; failed: 1; 29minglb96RT print
7444654 (-1013)FAILEDcorrect: 3922 / 3923; failed: 1; 25minAnna HehnFurther changes for NewtonX interface
1ed20a1 (-1014)FAILEDcorrect: 3922 / 3923; failed: 1; 29minMatthias KrackClean arch files from DFLAG __MPI_VERSION
54f4618 (-1015)FAILEDcorrect: 3922 / 3923; failed: 1; 29minFrederick SteinImprove numerical stability and improve performance (#2440)
3c4ada8 (-1016)FAILEDcorrect: 3922 / 3923; failed: 1; 29minFrederick SteinFix issues with the NVIDIA compiler (#2441)
eb88d02 (-1017)FAILEDcorrect: 3922 / 3923; failed: 1; 30minabussyFix ScalaPACK toolchain
fc6d0f8 (-1018)FAILEDcorrect: 3922 / 3923; failed: 1; 30minFrederick SteinDrop Support for MPI 2.0 (#2438)
415333d (-1019)FAILEDcorrect: 3922 / 3923; failed: 1; 26minFrederick SteinImprove communication for RPA gradients (#2435)
682b821 (-1020)FAILEDcorrect: 3922 / 3923; failed: 1; 26minFrederick SteinContinue refactoring cp_fm_p_type (#2436)
f751b4c (-1021)FAILEDcorrect: 3922 / 3923; failed: 1; 26minMatthias KrackRestrict check to arch x86_64
b753bb9 (-1022)FAILEDcorrect: 3922 / 3923; failed: 1; 29minJuerg HutterRemove unused parameter (#2433)
06cede5 (-1023)FAILEDcorrect: 3922 / 3923; failed: 1; 28minhforbertadd missing xyz output format for helium and fixes of corner cases (#2432)
8ef42d3 (-1024)FAILEDcorrect: 3922 / 3923; failed: 1; 30minOle SchüttTorch: Use CUDA backend when available
2cd2f20 (-1025)FAILEDcorrect: 3922 / 3923; failed: 1; 30minJuerg HutterOptions for DFTB vdW: UFF|D2|D3|D3(BJ) (#2431)
71e3cc1 (-1026)FAILEDcorrect: 3918 / 3919; failed: 1; 29minDr. Mathieu TaillefumierRemove the troublesome cmake file
370bddd (-1027)Dr. Mathieu TaillefumierFix a licencing issue.
5724b39 (-1028)Dr. Mathieu TaillefumierAdd libtorch support to cmake build system
c025c99 (-1029)FAILEDcorrect: 3918 / 3919; failed: 1; 29minOle Schütttorch: Fix buffer overflow
137256b (-1030)FAILEDcorrect: 3918 / 3919; failed: 1; 26minMatthias KrackRetrieve last token
f710aec (-1031)Matthias KrackPrint system info with glibc version
43746ff (-1032)Matthias KrackSkip libtorch if glibc is too old
a856837 (-1033)FAILEDCompilation failedOle SchüttVarious small fixes to libtorch support
b3a0e82 (-1034)FAILEDCompilation failedMatthias KrackUpdate GNU/Linux arch file for libtorch
fcb0f64 (-1035)FAILEDCompilation failedOle SchüttAdd support for Torch which is needed by NequIP
72b5337 (-1036)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMatthias KrackPrint system info
1999c94 (-1037)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMatthias KrackUse unused variable
a007b1b (-1038)FAILEDcorrect: 3917 / 3918; failed: 1; 30minMatthias KrackUpdate test for aiida-cp2k (v1.5.0 -> v2.0.0b0)
9aeaa09 (-1039)FAILEDcorrect: 3917 / 3918; failed: 1; 25minmattiatjprint real and imaginary parts of the MO coefficients during RTP
6e16aa4 (-1040)FAILEDcorrect: 3917 / 3918; failed: 1; 30minabussyFix printing of low-scaling post-HF
a5ffd19 (-1041)FAILEDcorrect: 3917 / 3918; failed: 1; 25minFrederick SteinRefactor calculation of RPA density matrix (#2418)
55e8de4 (-1042)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMikael SimbergFix typo in FindMKL.cmake
92831d4 (-1043)FAILEDcorrect: 3917 / 3918; failed: 1; 30minOle SchüttAdjust tolerance of regtest-gw-cubic/G0W0_H2O_PBE0_30_pts.inp
05de444 (-1044)Ole SchüttDocker: Disable CUDA JIT cache for HIP tests
979a205 (-1045)FAILEDcorrect: 3917 / 3918; failed: 1; 30minMatthias KrackUpdate arch files (ScaLAPACK 2.1.0 -> 2.2.1)
4f62eeb (-1046)FAILEDcorrect: 3917 / 3918; failed: 1; 30minOle SchüttDocker: Upgrade HIP tests to Ubuntu 22.04
d6dd56c (-1047)FAILEDcorrect: 3917 / 3918; failed: 1; 30minMatthias KrackFix #2411
87cd5d3 (-1048)Matthias KrackTry to fix #2411
e66a936 (-1049)Matthias KrackTry to make GNU fail like Intel compiler (#2411)
e3c5558 (-1050)Matthias KrackAdd POINTER attribute for admm_env
63f81a7 (-1051)FAILEDcorrect: 3917 / 3918; failed: 1; 28minOle Schütt Dashboard: Add test for CMake
8365100 (-1052)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMatthias KrackRevise regtester description
09c3b81 (-1053)Matthias KrackRetire Raspberry Pi 4 regression tester
851a0f1 (-1054)FAILEDcorrect: 3917 / 3918; failed: 1; 30minTaillefumier MathieuCmake improvements
bbe71a2 (-1055)FAILEDcorrect: 3917 / 3918; failed: 1; 29minFrederick SteinAccelerate the calculation of the RPA density matrices (#2406)
393dd79 (-1056)FAILEDcorrect: 3917 / 3918; failed: 1; 28minOle SchüttDBM: Switch to realloc
2c4c288 (-1057)FAILEDcorrect: 3917 / 3918; failed: 1; 28minOle SchüttDocker: Add draft of Dockerfile.test_nvhpc
be86bd7 (-1058)Ole SchüttFix missing OpenMP variable in rpa_gw_ic.F
afe351c (-1059)Ole SchüttWorkaround for nvfortran compiler
c027d79 (-1060)FAILEDcorrect: 3917 / 3918; failed: 1; 25minMatthias KrackAdd sponsor
de0b164 (-1061)Matthias KrackAdd Apple M1 (macOS) regression tester
8fdf43c (-1062)FAILEDcorrect: 3917 / 3918; failed: 1; 25minMatthias KrackEnable checks in macOS arch files
e284e85 (-1063)FAILEDcorrect: 3917 / 3918; failed: 1; 25minMatthias KrackRename arch files
4944ef1 (-1064)FAILEDcorrect: 3917 / 3918; failed: 1; 25minSebastian MuraruUpdate tool_kit.sh
60a779e (-1065)FAILEDcorrect: 3917 / 3918; failed: 1; 25minFrederick SteinRefactor mo_set_p_type and cp_fm_p_type (#2400)
8538f92 (-1066)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMatthias KrackUpdate Darwin arch files
8018760 (-1067)FAILEDcorrect: 3917 / 3918; failed: 1; 30minMatthias KrackNew ARM64 arch files for Apple M1 (Darwin, MacOS Ventura)
9a05e22 (-1068)Matthias KrackAdapt linker syntax for MacOS
fdee58b (-1069)FAILEDcorrect: 3917 / 3918; failed: 1; 29minMatthias KrackUpdate ARM64 arch file for Apple M1 (Ventura)
d600294 (-1070)FAILEDcorrect: 3917 / 3918; failed: 1; 30minOle SchüttDashboard: Add test for ARM64
7b1b5d1 (-1071)Ole SchüttDocker: Add test for ARM64
8586a61 (-1072)Ole SchüttDocker: Simplify generate_dockerfiles.py
a374e79 (-1073)FAILEDcorrect: 3917 / 3918; failed: 1; 28minMatthias KrackRemove declaration of unused variable
0a00cb9 (-1074)Matthias KrackConsolidate SCCS implementation
32b3984 (-1075)FAILEDcorrect: 3917 / 3918; failed: 1; 25minFrederick SteinRefactoring (#2392)
d7412ee (-1076)Ole SchüttDocker: Add draft for Dockerfile.test_cmake
9ad87fd (-1077)Frederick SteinImprove numerical stability of quartically-scaling SOS-MP2/RPA gradients (#2390)
a213519 (-1078)FAILEDcorrect: 3917 / 3918; failed: 1; 30minJuerg HutterAdd ground state forces to TDDFPT forces in property calculation (#2386)
0a7d28b (-1079)FAILEDcorrect: 3917 / 3918; failed: 1; 29minOle Schüttprecommit: Check copyright banner of cmake files
786bc82 (-1080)Ole Schüttprecommit: Switch from markdownlint to mdformat
f95d3a4 (-1081)Ole Schüttprecommit: Migration Docker image to artifact registry
f43f781 (-1082)FAILEDcorrect: 3917 / 3918; failed: 1; 29minFrederick SteinFix dashboard (#2385)
e58a972 (-1083)FAILEDcorrect: 3906 / 3918; failed: 12; 36minFrederick SteinRefactoring (#2382)
4083d96 (-1084)FAILEDcorrect: 3917 / 3918; failed: 1; 29minJuerg HutterBug Fix Output of TD forces for parallel runs (#2381)
f36b488 (-1085)FAILEDcorrect: 3917 / 3918; failed: 1; 26minOle SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu22.04
5fb3b11 (-1086)Ole SchüttToolchain: Speedup ELPA build
b0f1689 (-1087)FAILEDcorrect: 3917 / 3918; failed: 1; 30minTaillefumier MathieuUse cmake to build cp2k
bb1178b (-1088)FAILEDcorrect: 3917 / 3918; failed: 1; 30minJuerg HutterMore tests on GAPW Linres (#2377)
3da2cc5 (-1089)FAILEDcorrect: 3915 / 3916; failed: 1; 30minFrederick SteinFix threshold
479ae5a (-1090)Frederick SteinFix group_size /= 1
0078135 (-1091)FAILEDcorrect: 3913 / 3916; failed: 3; 30minFrederick SteinFix and improve RPA and SOS-MP2 gradients (#2375)
3a41019 (-1092)Frederick SteinFix missing library with HIP (#2356)
a3b6180 (-1093)FAILEDcorrect: 3915 / 3916; failed: 1; 29minabussyUpdated Eiger arch file
d71249d (-1094)FAILEDcorrect: 3915 / 3916; failed: 1; 29minMatthias KrackUpdate arch files (QUIP 0.9.10)
5c6c216 (-1095)FAILEDcorrect: 3915 / 3916; failed: 1; 29minMatthias KrackUpdate arch files (ELPA 2022.05.001)
331359a (-1096)FAILEDCompilation failedOle SchüttDocker: Upgrade to nvidia/cuda:11.8.0-devel-ubuntu20.04 and disable CUDA JIT cache
1d3909a (-1097)Ole Schüttregtesting: Call nvidia-smi and rocm-smi when available
10874d4 (-1098)FAILEDCompilation failedJuerg HutterGAPW ADMM Linres: bugfixes (#2371)
26c4836 (-1099)FAILEDCompilation failedOle SchüttToolchain: Upgrade to ELPA 2022.05.001
3afb8bf (-1100)FAILEDcorrect: 3904 / 3905; failed: 1; 25minOle SchüttToolchain: Upgrade to QUIP 0.9.10
34639cb (-1101)FAILEDcorrect: 3904 / 3905; failed: 1; 29minabussyRPA| Use QS%EPS_PGF_ORB for 3c ints/derivs
bdcfe89 (-1102)FAILEDcorrect: 3904 / 3905; failed: 1; 25minJuerg HutterK ADMM basis (#2367)
2940f7c (-1103)FAILEDcorrect: 3904 / 3905; failed: 1; 29minJuerg HutterNew algorithm to calculate particle states in NTO analysis (#2366)
cb0f57c (-1104)FAILEDcorrect: 3904 / 3905; failed: 1; 25minJuerg HutterFix printing of forces (restrict to single thread) (#2365)
b050198 (-1105)FAILEDcorrect: 3902 / 3905; failed: 3; 38minJuerg HutterExcited state forces as property in TDDFT (#2363)
4ad85c1 (-1106)FAILEDcorrect: 3901 / 3903; wrong: 1; failed: 1; 29minMatthias KrackUpdate arch files (LIBXC 6.0.0)
9400c5a (-1107)OKcorrect: 3903 / 3903; 24minFrederick SteinBump LibXC to version 6.0.0 (#2358)
5ffa32a (-1108)OKcorrect: 3903 / 3903; 29minAlfio LazzaroUpdate README.md
8d96446 (-1109)OKcorrect: 3903 / 3903; 28minMatthias KrackUpdate arch file
672e157 (-1110)OKcorrect: 3903 / 3903; 24minMatthias KrackDefine FFTW_ROOT if not set yet
26e92f6 (-1111)Matthias KrackFix for FFTW detection
a82625b (-1112)OKcorrect: 3903 / 3903; 28minabussyRPA| Very minor memory opt in low-scaling forces
655fccd (-1113)OKcorrect: 3903 / 3903; 27minOle Schüttpw: Add missing ifdefs for __NO_OFFLOAD_PW
1f91672 (-1114)Ole SchüttStop using OpenMP in .cu files to accommodate HIP
e6ae667 (-1115)OKcorrect: 3903 / 3903; 28minMatthias KrackFix undefined reference to pw_release
7d91dcf (-1116)OKcorrect: 3903 / 3903; 29minabussyAdapted RI-HFX single node benchmark input
cea20fb (-1117)OKcorrect: 3903 / 3903; 25minJuerg HutterGAPW: towards response and TDDFT forces (#2345)
16f0f40 (-1118)OKcorrect: 3902 / 3902; 24minFrederick SteinFix conventions
5c163be (-1119)OKcorrect: 3902 / 3902; 24minJuerg HutterActive Space Interface: update to latest version (Max) (#2346)
e64daf4 (-1120)OKcorrect: 3895 / 3895; 28minmattiatjRTP gauges (#2343)
5277e49 (-1121)OKcorrect: 3892 / 3892; 29minFrederick SteinContinue refactoring of pw_type (#2340)
c46dbb5 (-1122)OKcorrect: 3892 / 3892; 27minFrederick SteinFix regtests
602e593 (-1123)FAILEDcorrect: 3891 / 3892; failed: 1; 28minabussyRI-HFX| more consistent GPU memory usage SCF/force
c173108 (-1124)FAILEDcorrect: 3891 / 3892; failed: 1; 32minFrederick SteinWFC: Add the option to set gap and range externally for RPA/SOS-MP2 (#2339)
aeeea1b (-1125)FAILEDcorrect: 3891 / 3892; failed: 1; 24minOle SchüttAdjust tolerance of QS/regtest-dcdft-force/N2_t08.inp
ee6c3aa (-1126)FAILEDcorrect: 3891 / 3892; failed: 1; 24minOle SchüttOffload: Fix enum vs int mix-up
9c6658e (-1127)FAILEDcorrect: 3891 / 3892; failed: 1; 24minOle SchüttAdjust tolerance of TABPOT tests
dab83a3 (-1128)Ole SchüttAdd qs_rho_unset_rho_a() to avoid passing NULL() to qs_rho_set()
423c700 (-1129)Ole SchüttAvoid passing NULL() to xc_calc_2nd_deriv()
292dde1 (-1130)Ole SchüttMake cell_to_index OPTIONAL in build_core_ppl/ppnl
cf8611f (-1131)Ole SchüttMake charges OPTIONAL in write_fist_particle_coordinates()
064a506 (-1132)Ole SchüttConventions: Add check for passing NULL() as argument
c613f8c (-1133)Ole SchüttConventions: Add types to analyze_gfortran_ast.py
a8d1194 (-1134)Ole SchüttConventions: Reformat analyze_gfortran_ast.py
f51da1b (-1135)FAILEDcorrect: 3890 / 3892; wrong: 2; 28minFrederick SteinPrevent case that ortho is not associated
6df1cbb (-1136)FAILEDcorrect: 3890 / 3892; wrong: 2; 28minDa TengForcefield: Add table potential type TABPOT
829ad49 (-1137)FAILEDcorrect: 3887 / 3888; failed: 1; 34minFrederick SteinRemove null pointers if they are passed as optional arguments (#2332)
e4f847e (-1138)Ole SchüttAdd missing libint dependency to DC-DFT and EC tests
26180e8 (-1139)FAILEDcorrect: 3887 / 3888; failed: 1; 28minabussyRI-HFX| better memory usage when printing RI-HFX
8c0411e (-1140)FAILEDcorrect: 3887 / 3888; failed: 1; 25minMatthias KrackResort to leak check only
5278d96 (-1141)Matthias KrackResort to leak check only
91e7af0 (-1142)FAILEDcorrect: 3886 / 3888; failed: 2; 44minFabian BelleflammeEC| Adjust regtest and coding convention
e7ab7ad (-1143)FAILEDcorrect: 3887 / 3888; failed: 1; 44minMatthias KrackDisable libvori and libxsmm explicitly for Darwin-aarch64
f5e83b7 (-1144)FAILEDcorrect: 3878 / 3888; failed: 10; 44minTiziano Müllerdata: add pob-rev2 basis sets and ECP (#2315)
eb72e4c (-1145)fbelleEC| Variational Density-Corrected DFT (DFT) (#2322)
454c284 (-1146)FAILEDcorrect: 3835 / 3837; failed: 2; 43minMatthias KrackFix invalid FFTW include path
4505659 (-1147)Frederick SteinFix convention checker and threshold (#2324)
c2dc0ed (-1148)FAILEDcorrect: 3834 / 3837; failed: 3; 38minFrederick SteinMake pointers contiguous to fix gcc8 (#2319)
b41f84f (-1149)FAILEDcorrect: 3835 / 3837; failed: 2; 43minabussyRI-HFX| minor memory usage improvement
8b06a4d (-1150)FAILEDcorrect: 3834 / 3837; failed: 3; 43minMatthias KrackAdd toolchain flag for MPICH device
77a50e6 (-1151)Frederick SteinFix intel compiler
68e7d5f (-1152)FAILEDcorrect: 3836 / 3837; failed: 1; 44minOle SchüttToolchain: Hardcode cp2k.org in download helper
d6c4295 (-1153)Ole SchüttToolchain: Download all package from cp2k.org
efffbaa (-1154)Ole SchüttToolchain: Remove options for installing development versions
8ad26fd (-1155)FAILEDcorrect: 3836 / 3837; failed: 1; 43minFrederick SteinRefactor the PW package (#2316)
9368edd (-1156)FAILEDcorrect: 3835 / 3837; failed: 2; 43minMatthias KrackFix generic build for ELPA
b7650e8 (-1157)Matthias KrackEnable toolchain build for target CPU with Intel
5e8e3f3 (-1158)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
1f20e2b (-1159)Matthias KrackRestrict the generation of tuned library configuration flags based on `/proc/cpuinfo` to `--target-cpu=native`
270e00f (-1160)Matthias KrackEnable toolchain build for target CPU
a1070fe (-1161)Matthias KrackUpdate arch files
38c8f40 (-1162)Matthias KrackMove -fsanitize flag
e2bd27a (-1163)Matthias KrackUpdate arch file for leak check
848fd4f (-1164)Matthias KrackFix syntax error
2616d1f (-1165)Ole SchüttDashboard: Add address sanitizer test
df0696d (-1166)Ole SchüttMake address sanitizer happy
faca744 (-1167)Ole SchüttDocker: Add address sanitizer test
99df2e6 (-1168)Matthias KrackUpdate arch file
a07564e (-1169)FAILEDcorrect: 3836 / 3837; failed: 1; 27minMatthias KrackSwitch to latest cmake release 3.24.2
78096bc (-1170)FAILEDcorrect: 3836 / 3837; failed: 1; 32minMatthias KrackSwitch to latest OpenMPI release 4.1.4
2a8b4f8 (-1171)FAILEDcorrect: 3181 / 3232; failed: 51; 47minMatthias KrackSwitch to latest GNU compiler release 12.2.0
b3da734 (-1172)OKcorrect: 3837 / 3837; 27minFrederick SteinRefactor accessing components of the matrix struct
556e6c8 (-1173)OKcorrect: 3837 / 3837; 27minFrederick SteinFurther refactoring of the fm package (#2294)
fb438e6 (-1174)OKcorrect: 3837 / 3837; 25minMatthias KrackMake exponent integer and add more validity checks
948733f (-1175)OKcorrect: 3837 / 3837; 29minabussyRI-HFX| Added PRINT section for density and RI integrals
6aa78c0 (-1176)OKcorrect: 3837 / 3837; 39minMatthias KrackReduce runtime for performance tests
4373476 (-1177)OKcorrect: 3837 / 3837; 30minMatthias KrackUpdate dashboard (CRAY performance tests)
cd30829 (-1178)OKcorrect: 3837 / 3837; 28minMatthias KrackRetire Intel 22.1 regression tester
1ca6ba6 (-1179)OKcorrect: 3837 / 3837; 25minDr. Mathieu TaillefumierAdd extra check for mutually exclude giving U (or J) and U_MINUS_J parameters
378308f (-1180)Dr. Mathieu TaillefumierRemove unnecessary check
821529d (-1181)Dr. Mathieu TaillefumierMinor changes
80f9abb (-1182)Dr. Mathieu TaillefumierRemove __SIRIUS conditional code
86aeba6 (-1183)Dr. Mathieu TaillefumierEnable sirius support of dft+U
e711b3a (-1184)OKcorrect: 3837 / 3837; 28minOle SchüttDocker: Fix and update Intel oneAPI test
561bb86 (-1185)Matthias KrackAdd Wigner 3-j symbols
d529ce5 (-1186)OKcorrect: 3837 / 3837; 25minabussyUpdated Eiger arch file
60e7897 (-1187)Ole SchüttRemove unnecessary critical regions to help ifx compiler
70ce0ff (-1188)OKcorrect: 3837 / 3837; 29minJuerg HutterxTB short range Coulomb: use special neighbor list (#2287)
fd7edf4 (-1189)OKcorrect: 3837 / 3837; 25minOle SchüttDBM: Add HIP support to standalone Makefile
abf5dcc (-1190)Frederick SteinFix convention checks
49635b3 (-1191)OKcorrect: 3837 / 3837; 25minMatthias KrackUpdate arch files (COSMA v2.6.1 -> v2.6.2)
bd915bf (-1192)FAILEDcorrect: 263 / 319; failed: 56; 51minFrederick SteinAdd interface to COSMA's pzgemm (#2283)
a629d24 (-1193)OKcorrect: 3837 / 3837; 24minFrederick SteinBump COSMA to version 2.6.2
4ddb46c (-1194)OKcorrect: 3837 / 3837; 29minOle SchüttFix conventions suppression for cp_fm_gemm
594a1fd (-1195)OKcorrect: 3837 / 3837; 27minFrederick SteinFix intent of POINTER
b201fcf (-1196)OKcorrect: 3837 / 3837; 28minFrederick SteinAdd switch for local DGEMM calls (#2279)
240b584 (-1197)OKcorrect: 3837 / 3837; 28minFrederick SteinRemoval of never used parameter and process maps (#2278)
d348ce2 (-1198)OKcorrect: 3837 / 3837; 37minFrederick SteinRefactoring of the fm module (#2277)
bee770e (-1199)OKcorrect: 3837 / 3837; 24minFrederick SteinReduce communication of degenerate part of MP2 (#2276)
67eb5b1 (-1200)OKcorrect: 3837 / 3837; 23minabussyLow-scaling post-HF| fix small bug with sparsity pattern of density matrices
6ab37bb (-1201)OKcorrect: 3837 / 3837; 28minFrederick SteinFix thresholds
d56aa67 (-1202)OKcorrect: 3837 / 3837; 29minFrederick SteinAdd RPA gradients (#2271)
762a309 (-1203)OKcorrect: 3832 / 3832; 24minJuerg HutterxTB and sTDA cutoff for short range Coulomb term (#2273)
eb97e8d (-1204)Taillefumier MathieuSIRIUS: Add support for libvdwxc
6a17118 (-1205)Ole SchüttAdjust thresholds in tests/QS/regtest-gapw-4
98100e4 (-1206)OKcorrect: 3846 / 3846; 23minMatthias KrackFix folder name
78e4212 (-1207)OKcorrect: 3846 / 3846; 23minabussyStore derivative 3c tensors in compressed format
332c91b (-1208)OKcorrect: 3846 / 3846; 27minJuerg HutterInput for nproc<=4 consistent (#2266)
7ff32b6 (-1209)FAILEDcorrect: 698 / 749; failed: 51; 51minOle SchüttToolchain: Switch to official spglib repro
bccce06 (-1210)FAILEDcorrect: 3845 / 3846; wrong: 1; 34minJuerg HutterRaman Intensities for harmonic vib. analysis (Beliz) (#2263)
f35f786 (-1211)OKcorrect: 3845 / 3845; 27minMatthias KrackUpdate arch files
350aa13 (-1212)FAILEDcorrect: 5 / 57; failed: 52; 1minOle SchüttAdjust NUM_FV_STATES in He-full-potential.inp
5fccb25 (-1213)Ole SchüttInput: Add check against empty enum labels
ded91ae (-1214)Ole SchüttToolchain: Upgrade to SIRIUS 7.3.2
974e9e8 (-1215)OKcorrect: 3845 / 3845; 27minJannik Buhrfix typo in docstring
6510372 (-1216)OKcorrect: 3845 / 3845; 23minOle SchüttRemove pre-commit-config.yaml, use 'make pretty' instead
c3da73e (-1217)Ole SchüttDBM: Touchup find_best_nrow_shards and tests
f8fdf65 (-1218)OKcorrect: 3845 / 3845; 28minalazzaroInclude Mi250 GPU
f96081f (-1219)OKcorrect: 3845 / 3845; 32minAlfio LazzaroAdd Mi250 GPU support (#2255)
d96d251 (-1220)OKcorrect: 3845 / 3845; 24minOle SchüttDBM: Change hash function to Cantor pairing
e50bdd6 (-1221)Ole SchüttDBM: Add checksum validation to miniapp
245edd6 (-1222)Ole SchüttDBM: Switch to 2D sharding for better OpenMP data locality
d084757 (-1223)OKcorrect: 3845 / 3845; 23minMatthias KrackAdd abort message
da366e2 (-1224)OKcorrect: 3845 / 3845; 25minMatthias KrackAdjust tolerance
8bb6afe (-1225)OKcorrect: 3845 / 3845; 25minOle SchüttDBM: Add extra brackets to make icc happy
260e8c7 (-1226)Ole SchüttDBM: Re-add lost 4x4x4 benchmark
2174242 (-1227)OKcorrect: 3845 / 3845; 27minMatthias KrackFix INTENT attribute
58f0607 (-1228)OKcorrect: 3845 / 3845; 23minFrederick SteinSpecialize calculate_wavefunction to a single gaussian (#2247)
a525afc (-1229)OKcorrect: 3845 / 3845; 24minMatthias KrackAdd test for Intel/MKL 22.2 (2021.6.0)
5127a7d (-1230)OKcorrect: 3845 / 3845; 27minMatthias KrackFix INTENT attribute
615aca1 (-1231)OKcorrect: 3845 / 3845; 28minOle SchüttDBM: Add contraction-like benchmarks to miniapp
1b908eb (-1232)Ole SchüttDBM: OpenMP parallelize dbm_comm_iterator_start
2a939a6 (-1233)Ole SchüttDBM: OpenMP parallelize compute_rows_max_eps
fd86e66 (-1234)Ole SchüttDBM: Fix compilation with GCC 7
9a2d883 (-1235)FAILEDcorrect: 347 / 412; failed: 65; 51minHans PabstDBM/benchmark: minor enhancements (#2242)
52ce71a (-1236)OKcorrect: 3845 / 3845; 23minMatthias KrackUpdate arch file
8e1155f (-1237)OKcorrect: 3845 / 3845; 25minMatthias KrackAlign printout of the atomic coordinates
ab6471d (-1238)OKcorrect: 3845 / 3845; 23minMatthias KrackRevise and tag MOLSYM printout
11eb9ba (-1239)OKcorrect: 3845 / 3845; 27minMatthias KrackAdjust tolerances
e985c5b (-1240)FAILEDcorrect: 3843 / 3845; wrong: 2; 27minMatthias KrackUpdate arch files
726aecf (-1241)Matthias KrackOpenBLAS 0.3.20 -> 0.3.21
dbc548b (-1242)OKcorrect: 3845 / 3845; 23minMatthias KrackWrite proper error message
14402e6 (-1243)OKcorrect: 3845 / 3845; 24minOle SchüttDBM: Towards better OpenMP of dbm_multiply
2042d17 (-1244)Ole SchüttDBM: Store packed blocks with summmation/free indices
cf3e9ff (-1245)Ole SchüttDBM: Update readme
bb2d63e (-1246)Ole SchüttDBM: Fix print stats in miniapp
0b39f67 (-1247)Ole SchüttDBM: Remove norm caching to simplify code
5e6bfb3 (-1248)OKcorrect: 3845 / 3845; 23minJan Wilhelmrefactoring GW/RPA k-point code (#2231)
4528110 (-1249)OKcorrect: 3845 / 3845; 23minJuerg HutterVibrational analysis: refactoring, prepare for Raman intensities (#2230)
eb8545b (-1250)OKcorrect: 3845 / 3845; 23minJan Wilhelmautomatically extrapolate k-point mesh size for periodic GW calculations (#2229)
ec9b4a4 (-1251)OKcorrect: 3845 / 3845; 23minabussyFix threshold
840caac (-1252)OKcorrect: 3845 / 3845; 23minabussyXAS_TDP| Allow the dumping of an excited state AMEW into a restart file
4a74572 (-1253)OKcorrect: 3845 / 3845; 23minabussyRPA| limit time spent for low-scaling regtests
6e29d70 (-1254)OKcorrect: 3845 / 3845; 23minMatthias KrackFix build with shared libs
277760f (-1255)OKcorrect: 3845 / 3845; 28minMatthias KrackAdd periodicity cell printout
2de0518 (-1256)OKcorrect: 3845 / 3845; 23minMatthias KrackUpdate arch files (COSMA 2.6.1)
7a80486 (-1257)OKcorrect: 3845 / 3845; 28minFrederick SteinBump COSMA to version 2.6.1 (#2217)
a713c85 (-1258)OKcorrect: 3845 / 3845; 27minabussyRI-RPA| Allow for XC correction in ADMM RI-RPA
dbdf36f (-1259)OKcorrect: 3842 / 3842; 26minFrederick SteinAdjust threshold (#2214)
1f5c341 (-1260)OKcorrect: 3842 / 3842; 28minFrederick SteinFix threshold (#2213)
b6e5f42 (-1261)FAILEDcorrect: 3841 / 3842; wrong: 1; 24minFrederick SteinAccelerate new SOS-MP2-gradient regtests (#2212)
58535af (-1262)OKcorrect: 3842 / 3842; 24minFrederick SteinFix dashboard (#2210)
35eee55 (-1263)OKcorrect: 3842 / 3842; 28minFrederick SteinImplement SOS-MP2 Gradients (#2208)
3150b46 (-1264)OKcorrect: 3837 / 3837; 23minJuerg HutterAdjust regtest (#2206)
04d8384 (-1265)FAILEDcorrect: 3836 / 3837; wrong: 1; 23minMatthias KrackUpdate arch files (COSMA 2.6.0)
00065fb (-1266)FAILEDcorrect: 3836 / 3837; wrong: 1; 26minJuerg HutterOptionally switch off ADMM XC correction in TDDFPT kernel (#2205)
83879e1 (-1267)OKcorrect: 3832 / 3832; 22minOle Schüttprecommit: Add type annotations to precommit.py
8c9193c (-1268)Ole Schüttprecommit: Ignore .log files
48dc2d0 (-1269)OKcorrect: 3832 / 3832; 23minFrederick SteinBump COSMA to version 2.6.0 (#2198)
866bbfb (-1270)OKcorrect: 3832 / 3832; 29minJuerg HutterTDDFT/Linear Response : Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)
c2e3623 (-1271)FAILEDcorrect: 3806 / 3807; wrong: 1; 23minabussyAdapt regtest threshold
5bb27df (-1272)OKcorrect: 3807 / 3807; 26minOle SchüttRestore version number for development branch
30cb227 (-1273)OKcorrect: 3807 / 3807; 26minabussyRI_HFX| fix RI_FLAVOR test with smearing
bc645f8 (-1274)OKcorrect: 3807 / 3807; 26minabussyRefactoring of the ADMM environment
b9f877a (-1275)OKcorrect: 3807 / 3807; 26minabussyStop the user from using non-implemented TDDFT kernels
278eed1 (-1276)OKcorrect: 3807 / 3807; 26minJuerg Hutterdef2 based MOLOPT all electron/small core pp basis sets for PBE (#2193)
0eed7cc (-1277)OKcorrect: 3807 / 3807; 22minabussybetter copies
8ed2d75 (-1278)OKcorrect: 3807 / 3807; 22minOle SchüttManual: Add 2022.1 release
efaae6c (-1279)OKcorrect: 3807 / 3807; 22minMatthias KrackUpdate arch files
2caeb6f (-1280)OKcorrect: 3807 / 3807; 22minOle SchüttDBM: Fix array bounds of per_thread_counters
ba9089a (-1281)OKcorrect: 3807 / 3807; 22minFrederick SteinFix 2nd order GAPW properties (#2189)
f1821e6 (-1282)OKcorrect: 3807 / 3807; 23minOle SchüttRemove version number from development branch
20fe009 (-1283)OKcorrect: 3807 / 3807; 22minabussyOptionally print peak memory usage after each MD/Opt step
df9cb2e (-1284)OKcorrect: 3807 / 3807; 26minAlfio LazzaroUpdate DBCSR to v2.3.0
f72f471 (-1285)OKcorrect: 3807 / 3807; 22minMatthias KrackAdd QS/regtest-gapw_xc to keepalive blacklist
ef048ce (-1286)Matthias KrackAdd requirement libint for regtest-tddfpt
35df5c5 (-1287)OKcorrect: 3807 / 3807; 26minJuerg HutterAdd missing electron count to I-q26 and At-q26 potentials (#2182)
f515968 (-1288)OKcorrect: 3807 / 3807; 22minJuerg HutterGAPW/GAPW_XC regtest margin and code conventions (#2181)
30093aa (-1289)FAILEDcorrect: 3803 / 3807; wrong: 4; 26minOle SchüttDBM: Speedup GPU kernel for tall and skinny blocks
b1c14e6 (-1290)FAILEDcorrect: 3803 / 3807; wrong: 4; 23minJuerg HutterGAPW/GPAW_XC (#2178)
cc2b7bf (-1291)OKcorrect: 3767 / 3767; 22minMatthias KrackRemove obsolete auxiliary math routines
8cd0e9d (-1292)Matthias KrackCheck vector length
8e1146a (-1293)Matthias KrackInitialize energy components
fb5b8f2 (-1294)OKcorrect: 3767 / 3767; 26minMatthias KrackPrint input selection for PERIODIC_EFIELD in output
32ccd55 (-1295)OKcorrect: 3767 / 3767; 26minOle SchüttFix name collision due to dbm_tests
80ba986 (-1296)OKcorrect: 3767 / 3767; 26minOle SchuettDBM: Call MPI_Dims_create in dbm_miniapp
b8ba7d1 (-1297)Ole SchuettDBM: Fix missing hashtable fields in dbm_copy
220241f (-1298)Ole SchüttDBM: Add LIBTEST for dbm_multiply
db61127 (-1299)OKcorrect: 3761 / 3761; 25minMatthias KrackUpdate arch files
0d952f3 (-1300)Matthias Kracklibvori 220607 -> 220621
4346551 (-1301)FAILEDcorrect: 3760 / 3761; wrong: 1; 29minMartin BrehmVoronoi Update
2a94081 (-1302)OKcorrect: 3761 / 3761; 24minMatthias KrackRead cell parameters from REFTRAJ file generated with dumpdcd
74a3d43 (-1303)Matthias KrackFix typos
dd075f9 (-1304)Matthias KrackWrite comment line compliant with REFTRAJ format
86abca1 (-1305)OKcorrect: 3761 / 3761; 29minOle SchüttDBM: Make CUDA kernel slightly less naive
3b3e914 (-1306)Ole SchüttDBM: Fix printf of int64_t
9e83e04 (-1307)OKcorrect: 3761 / 3761; 29minOle SchüttDBM: Reduce hash table collisions
80b61f0 (-1308)Ole SchüttDBM: Over-allocate GPU buffers
642ca35 (-1309)Ole SchüttDBM: Transpose blocks to favor outer-product style multiplication
beca748 (-1310)Ole SchüttDBM: Turn miniapp into useful benchmark
982fd8e (-1311)Ole SchüttDBM: Add statistics about block multiplications
0dcb854 (-1312)OKcorrect: 3761 / 3761; 30minMatthias KrackUpdate arch file
da6a0b7 (-1313)FAILEDcorrect: 3759 / 3761; failed: 2; 30minabussyRPA| low-scaling: change in batching strategy
7794d63 (-1314)FAILEDcorrect: 3759 / 3761; failed: 2; 24minSergey ChulkovFix missing MPI collectives in k-points DOS routine. Add NDIGITS keyword to control DOS precision
2b8d33e (-1315)FAILEDcorrect: 3759 / 3761; failed: 2; 24minAlfio LazzaroProtect again empty blocks
0ec9408 (-1316)FAILEDcorrect: 3759 / 3761; failed: 2; 21minAlfio LazzaroUpdate DBCSR
67345dd (-1317)Alfio LazzaroPretty
c44b370 (-1318)Alfio LazzaroUse dgemm instead of intrinsics
316fbd5 (-1319)Alfio LazzaroRemove Experimental HIP
063141d (-1320)FAILEDcorrect: 3759 / 3761; failed: 2; 21minMatthias Kracklibvori 210412 -> 220607
afe23c7 (-1321)Harald Forbertfix memory leak in new localization
2b3941e (-1322)FAILEDcorrect: 3758 / 3761; failed: 3; 21minHolly JudgeAdd get_cell and get_qmmm_cell to libcp2k
6c59600 (-1323)FAILEDcorrect: 3758 / 3761; failed: 3; 21minOle SchüttSpeedup NEWTON-X regtests
2a93ef0 (-1324)FAILEDcorrect: 3758 / 3761; failed: 3; 22minHarald Forbertfix conventions
9b7da12 (-1325)FAILEDcorrect: 3758 / 3761; failed: 3; 25minabussyRPA| small i/o changes
8f7e570 (-1326)FAILEDcorrect: 3758 / 3761; failed: 3; 26minMatthias KrackPreserve suppression of keepalive mode after split of test directories
278fffb (-1327)FAILEDcorrect: 3758 / 3761; failed: 3; 22minhforbertLocpowf (#2154)
aaa3bad (-1328)FAILEDcorrect: 3759 / 3760; failed: 1; 25minMatthias KrackAdjust format for aligned printout
835e49a (-1329)FAILEDcorrect: 3759 / 3760; failed: 1; 21minFrederick SteinAdd accidentally fully removed test directory (#2152)
103e470 (-1330)FAILEDcorrect: 3748 / 3749; failed: 1; 21minMatthias KrackDefine missing keyword (#2150)
c95bc90 (-1331)FAILEDcorrect: 3748 / 3749; failed: 1; 21minOle SchüttShell: Extend input buffer to 1024 characters
745c77d (-1332)FAILEDcorrect: 3748 / 3749; failed: 1; 24minHans Pabstocl: removed installation warning about OpenCL backend (#2148)
9bef181 (-1333)FAILEDcorrect: 3748 / 3749; failed: 1; 25minFrederick SteinSplit test directory (#2147)
c0d14fd (-1334)FAILEDcorrect: 3748 / 3749; failed: 1; 24minFrederick SteinWFC: Some refactorings (#2143)
0246766 (-1335)FAILEDcorrect: 3770 / 3771; failed: 1; 25minJan Wilhelm4-center Hartree-Fock and ADMM for exchange self-energy in GW+kpoints
a1b2a5c (-1336)Anna HehnPrintout for INITCOND for NEWTONX
bcc0575 (-1337)FAILEDcorrect: 3766 / 3768; failed: 2; 26minOle SchuettDocker: Fix Error message on i-pi test
cde3636 (-1338)Ole SchuettDocker: Fix revision on coverage test
0893e75 (-1339)FAILEDcorrect: 3766 / 3768; failed: 2; 25minabussyRPA| Low-scaling gradients
dfd5341 (-1340)FAILEDcorrect: 3749 / 3751; failed: 2; 21minFrederick SteinMP2: Add more solvers (#2142)
cea7bbc (-1341)FAILEDcorrect: 3744 / 3745; failed: 1; 25minMatthias KrackUse optional argument only if present
f72b3b9 (-1342)Matthias KrackReplace CPASSERT by CPABORT
96161d2 (-1343)Matthias KrackFix garbage print
1b05dea (-1344)FAILEDcorrect: 3744 / 3745; failed: 1; 29minAlfio LazzaroRemove RMA tests
54a8466 (-1345)FAILEDcorrect: 3746 / 3747; failed: 1; 25minAlfio LazzaroEnable RMA tests for any number of ranks (#2129)
e1ebf74 (-1346)FAILEDcorrect: 3730 / 3731; failed: 1; 25minPibemandenAdded Mulliken and Hirshfeld charges to the results framework
433c71f (-1347)Frederick SteinMP2: Improve communication and memory management (#2137)
45b7174 (-1348)FAILEDcorrect: 3730 / 3731; failed: 1; 21minJan Wilhelmonly sum over neighbor cells if periodic boundary conditions are (#2136)
c5bc1da (-1349)FAILEDcorrect: 3729 / 3730; failed: 1; 21minOle SchüttDBT: Fix array bounds in dbt_reshape
9cdd11d (-1350)FAILEDcorrect: 3729 / 3730; failed: 1; 21minOle SchüttDBT: Rewrite dbt_reshape for OpenMP
3c62357 (-1351)Ole SchüttFix OpenMP of dbt_reserve_blocks calls
cf49497 (-1352)Ole SchüttDocker: Touch up caching
403de91 (-1353)Ole SchüttToolchain: Ignore Intel compiler warning #279
fedce27 (-1354)FAILEDcorrect: 3729 / 3730; failed: 1; 21minOle SchüttAdd OpenMP to most of the tensor code
88f495e (-1355)Ole SchuettReplace clock_gettime() with omp_get_wtime()
3d29584 (-1356)FAILEDcorrect: 3729 / 3730; failed: 1; 24minMatthias KrackAdd serial arch file for Darwin arm64 (Apple M1)
2b4c62a (-1357)FAILEDcorrect: 3729 / 3730; failed: 1; 24minMatthias KrackLIBXC 5.2.2 -> 5.2.3
9c6eb67 (-1358)FAILEDcorrect: 3729 / 3730; failed: 1; 29minOle SchüttDocker: Fix PostgreSQL install for AiiDA test
9ec910f (-1359)Ole SchüttDocker: Switch Gromacs branch master -> main
12340c4 (-1360)Ole SchüttToolchain: Use append_path with MPICH for compatibility with Shifter
699554e (-1361)FAILEDcorrect: 3729 / 3730; failed: 1; 25minchrisahartCDFT: Fix uninitialized variables dr_pw and origin
4bf0fc6 (-1362)FAILEDcorrect: 3729 / 3730; failed: 1; 27minMatthias KrackDo not generate arch files if requested
a35688f (-1363)Matthias KrackAdaptations for Darwin
e368cf3 (-1364)FAILEDcorrect: 3729 / 3730; failed: 1; 23minJuerg HutterOPTBAS: use cimpatible fm_struct (#2115)
d19b00a (-1365)FAILEDcorrect: 3729 / 3730; failed: 1; 25minchrisahartCDFT forces based on Hirshfeld partitioning of the electron density (#2111)
6fcab5a (-1366)Matthias KrackUpdate arch files
5e7252e (-1367)FAILEDcorrect: 3727 / 3728; failed: 1; 24minOle SchüttDocker: Set unlimited stack size only for Intel compiler
8879fa2 (-1368)Ole SchüttFix conventions
406ed2e (-1369)Ole SchüttDocker: Fix libmpi check
4db2fe8 (-1370)Ole SchüttAdjust tolerance of H2O_pao_exp_cluster_MD.inp
c9ac585 (-1371)FAILEDcorrect: 3727 / 3728; failed: 1; 24minMatthias KrackSpFFT 1.0.5 -> 1.0.6
b4c08d0 (-1372)Matthias KrackSpLA 1.5.3 -> 1.5.4
bcfc1c8 (-1373)FAILEDcorrect: 3727 / 3728; failed: 1; 21minOle SchüttDocker: Add script for building Docker Hub images
7cc9bee (-1374)Ole SchüttToolchain: Link MPI dynamically
895ec07 (-1375)Ole Schüttprecommit: Upgrade to Ubuntu 22.04
fd9656a (-1376)Ole SchüttDocker: Upgrade to Ubuntu 22.04
2f521c8 (-1377)OKcorrect: 3728 / 3728; 20minMatthias KrackAdjust tolerances
5c7db59 (-1378)Matthias KrackGCC 11.2 -> 12.1
13fcfd8 (-1379)OKcorrect: 3728 / 3728; 26minJuerg HutterOptbas bug fix (#2105)
cdf7183 (-1380)OKcorrect: 3726 / 3726; 26minOle SchüttDashboard: Add test for Intel oneAPI
7b909a0 (-1381)Ole SchüttDocker: Add test for Intel oneAPI
ccdbba7 (-1382)Ole Schüttregtesting: Add --skipdir option to do_regtest.py
b4c4f02 (-1383)OKcorrect: 3726 / 3726; 22minJuerg HutterOptBas fix work matrix blacs context (#2102)
c9160ba (-1384)OKcorrect: 3725 / 3725; 22minabussyLaplace MP2| Small bug fix with stress tensor + refactoring
4eb5f9a (-1385)OKcorrect: 3725 / 3725; 26minMatthias KrackAdjust tolerance
493e0c1 (-1386)OKcorrect: 3725 / 3725; 24minTaillefumier MathieuMP2: Release SPLA memory and always use generic integrate/collocate for distributed grids
532c618 (-1387)OKcorrect: 3725 / 3725; 26minOle SchüttDocker: Re-enable keepalive mode for GPU regtest
cbe38c2 (-1388)OKcorrect: 3725 / 3725; 26minAlfio LazzaroUpdate DBCSR to v2.3.0-rc1
701e9bc (-1389)OKcorrect: 3725 / 3725; 22minFrederick SteinFix passed bounds (#2094)
4e8ae07 (-1390)OKcorrect: 3725 / 3725; 22minJuerg HutterRemove unused code in xTB response force (#2092)
f369a0f (-1391)OKcorrect: 3725 / 3725; 26minMatthias KrackAdd unit option
f709b9e (-1392)Matthias KrackUpdate description
d806034 (-1393)OKcorrect: 3725 / 3725; 26minFrederick SteinFix MP2 gradients with different block sizes (#2089)
2d15f91 (-1394)OKcorrect: 3724 / 3724; 26minFrederick SteinCleanup offload_gemm (#2086)
2fc723e (-1395)OKcorrect: 3724 / 3724; 26minOle SchüttFix conventions
57db85b (-1396)OKcorrect: 3724 / 3724; 26minOle SchüttFix HIP on CUDA build
9eaad38 (-1397)OKcorrect: 3724 / 3724; 26minOle SchüttDocker: Use system gcc except for test_openmpi-psmp
2d8b2ec (-1398)OKcorrect: 3724 / 3724; 26minMatthias KrackRemove arch file
2a62c94 (-1399)OKcorrect: 3724 / 3724; 24minOle SchüttDocker: Add workaround for HIP installer
a166711 (-1400)OKcorrect: 3724 / 3724; 24minOle SchüttToolchain: Fix caching in install_elpa.sh
452edd3 (-1401)Ole SchüttPW: Fix filename of gpu kernels
6872f7d (-1402)Ole SchüttBuild CUDA and HIP with -Wall -Wextra -Werror
04bdf03 (-1403)OKcorrect: 3724 / 3724; 26minzc62Correct the description of `whittaker_c0a` (#2078)
7c0d5bc (-1404)OKcorrect: 3724 / 3724; 25minabussySOS-MP2| Small bug fix + performance opt
85288d7 (-1405)FAILEDcorrect: 3723 / 3724; wrong: 1; 26minHans PabstUpdated section about OpenCL Devices (#2075)
f37954c (-1406)OKcorrect: 3724 / 3724; 26minJan Wilhelmk-points for the GW self-energy (#2073)
f7c1f9c (-1407)OKcorrect: 3723 / 3723; 25minHans PabstGenerate ARCH-files with OpenCL enabled (#2065)
7d56303 (-1408)OKcorrect: 3723 / 3723; 22minabussyTDDFPT| fix HFX energy and forces
a7bcd4e (-1409)OKcorrect: 3723 / 3723; 22minJuerg HutterBasis optimization refactoring (#2071)
6f2c231 (-1410)FAILEDcorrect: 3723 / 3724; failed: 1; 26minMatthias KrackUpdate arch files: PLUMED 2.7.2 -> 2.8.0
c97a8d2 (-1411)FAILEDcorrect: 3723 / 3724; failed: 1; 26minOle SchüttToolchain: Upgrade to Plumed 2.8.0
b5e7ecb (-1412)FAILEDcorrect: 3723 / 3724; failed: 1; 29minOle SchüttStabilize Fist/regtest-plumed2/water.inp
e97efa5 (-1413)FAILEDcorrect: 3723 / 3724; failed: 1; 29minJuerg HutterRefactoring of basis set optimization code (#2068)
42d4634 (-1414)OKcorrect: 3724 / 3724; 25minHans Pabstc11 vs gnu11 drops certain definitions (CLOCK_REALTIME) and function prototypes (#2066)
a1dac8c (-1415)OKcorrect: 3724 / 3724; 26minOle SchüttDocker: Enable test_cp2k_dcd.py in ASE
b91a412 (-1416)Hans PabstRelated to #2055: omit include path which can cause wrong MPI.mod with GNU Fortran (#2064)
cc2ee1b (-1417)OKcorrect: 3724 / 3724; 24minabussyFix MP2 io
1cf8ef6 (-1418)OKcorrect: 3724 / 3724; 24minHans Pabsttoolchain: support Intel MPI with GNU Compiler Collection (#2055)
baec815 (-1419)OKcorrect: 3724 / 3724; 26minHans PabstFixed directory path (#2052)
62bb9b2 (-1420)OKcorrect: 3724 / 3724; 27minMatthias KrackSelect legacy device
44630b5 (-1421)Matthias KrackToolchain: MPICH 3.3.2 -> 3.4.3
9d664f5 (-1422)OKcorrect: 3724 / 3724; 28minOle SchüttRemove support for libsmm as it was superseded by libxsmm
2121b17 (-1423)Ole SchüttToolchain: Remove deprecated libxsmm_generator (thanks zc62)
3f9ddcb (-1424)Ole SchüttToolchain: Fix typo in install_elpa.sh (thanks zc62)
0c53677 (-1425)Ole SchüttConventions: Suppress false warnings about uninitialized usage
ace8820 (-1426)Ole SchüttAdjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp
aa9c8d9 (-1427)OKcorrect: 3724 / 3724; 29minFrederick SteinFix threshold (#2042)
a8f3eab (-1428)abussyRI_HFX| correct small bug in batched contraction
932cbd0 (-1429)OKcorrect: 3724 / 3724; 26minFrederick SteinFix coding conventions (#2040)
719a107 (-1430)OKcorrect: 3724 / 3724; 28minOle SchüttDashboard: Add test for generic toolchain
8e162c4 (-1431)Ole SchüttDocker: Add generic test and prod files
8579f4e (-1432)OKcorrect: 3724 / 3724; 28minFrederick SteinRemove unnecessary MARK_USED macros (#2038)
c73f66f (-1433)OKcorrect: 3724 / 3724; 28minFrederick SteinAdd stress tensor terms with 2nd order Laplace functionals (#2037)
721f5f9 (-1434)OKcorrect: 3722 / 3722; 28minabussyImplementation of low-scaling SOS-Laplace MP2 forces
02040bf (-1435)OKcorrect: 3716 / 3716; 28minFrederick SteinFix thresholds (#2036)
d14dce1 (-1436)OKcorrect: 3716 / 3716; 28minHans PabstDBM: improved miniapp makefile (#2035)
d38e67f (-1437)OKcorrect: 3716 / 3716; 28minHans PabstPrettify (#2034)
1336b54 (-1438)OKcorrect: 3716 / 3716; 26minMatthias KrackFix work array size
94f77d7 (-1439)FAILEDcorrect: 1428 / 1479; failed: 51; 48minOle SchüttOffload: Move includes to fix __OFFLOAD
ab3d7a3 (-1440)OKcorrect: 3716 / 3716; 26minFrederick SteinAdd wb97x2 (Anna Hehn) (#2030)
c1a0131 (-1441)OKcorrect: 3714 / 3714; 28minAlfio LazzaroUpdate DBCSR v2.3.0-rc0 (#2011)
956b57e (-1442)FAILEDcorrect: 3713 / 3714; failed: 1; 26minOle SchüttARCH: Migrate CRAY-XC50-gnu.psmp to -D__OFFLOAD_CUDA
0384af6 (-1443)FAILEDcorrect: 3713 / 3714; failed: 1; 26minOle SchüttMigrate to centralized __OFFLOAD_CUDA/HIP flags
f81289a (-1444)dependabot[bot]Bump minimist from 1.2.5 to 1.2.6 in /tools/precommit
bfa5be9 (-1445)OKcorrect: 3714 / 3714; 26minMatthias KrackDo not use PW_CUDA
479c46c (-1446)OKcorrect: 3714 / 3714; 26minOle SchüttToolchain: Stop linking libgslcblas
ddacd51 (-1447)OKcorrect: 3714 / 3714; 28minMatthias KrackDrop libgslcblas
32b7924 (-1448)OKcorrect: 3714 / 3714; 28minMatthias KrackUpdate link order (#1826)
ae9f668 (-1449)OKcorrect: 3714 / 3714; 28minMatthias KrackOpenBLAS 0.3.19 -> 0.3.20
9f6ed41 (-1450)OKcorrect: 3714 / 3714; 28minHarald Forbertfix intent in dgemm offloading
9901c36 (-1451)OKcorrect: 3714 / 3714; 29minabussyRI_HFX| fix stress tensor bug
349cba1 (-1452)OKcorrect: 3714 / 3714; 28minHans PabstOffload: account for OpenCL (#2016)
2efd1c6 (-1453)OKcorrect: 3714 / 3714; 28minOle Schüttgrid: Make GPU backend also available for HIP
a8ecf2a (-1454)Ole Schüttgrid: Migrate GPU backend to offload_runtime.h
bd97964 (-1455)OKcorrect: 3714 / 3714; 28minOle SchüttMakefile: Use .cu extension also for HIP kernels
dc175cd (-1456)Ole SchüttDashboard: Fix host of hip-rocm-build test
ea5bbbc (-1457)OKcorrect: 3714 / 3714; 28minOle SchüttDashboard: Add HIP ROCm build test
4cf822d (-1458)Ole SchüttDocker: Add build test for HIP-ROCm
3280015 (-1459)OKcorrect: 3714 / 3714; 27minHans Pabstdbcsr-acc: allow unknown gpu (#2012)
86ecd84 (-1460)OKcorrect: 3714 / 3714; 27minHans Pabstdbcsr-acc: revised build_dbcsr (#2010)
75771c7 (-1461)OKcorrect: 3714 / 3714; 29minJuerg HutterCP2K_FLAGS output regularized (#2009)
0ecbbe5 (-1462)OKcorrect: 3714 / 3714; 27minOle SchüttDBM: Fix resizing logic for device buffers
820d80c (-1463)OKcorrect: 3714 / 3714; 28minabussyRI_HFX| much better sparsity management in RHO flavor forces
8eb97d5 (-1464)OKcorrect: 3714 / 3714; 28minHans Pabstdbm: minor correction related to miniapp (#2004)
0178be2 (-1465)OKcorrect: 3714 / 3714; 28minFrederick SteinRefactor xc package (#2003)
074125a (-1466)OKcorrect: 3714 / 3714; 28minMatthias KrackUpdate arch file (use cuda)
003e52f (-1467)OKcorrect: 3714 / 3714; 28minOle SchüttPW: Avoid confusing make with empty pw_gpu module
ff401dc (-1468)OKcorrect: 3714 / 3714; 28minOle SchüttMotion: Simplify NPT_IA ensemble
a564af0 (-1469)Clabaut PaulMotion: Barostat npt for frozen atoms in absolute coordinate
b084517 (-1470)OKcorrect: 3713 / 3713; 28minOle SchüttDBM: Fix CUDA performance regression
8525f18 (-1471)OKcorrect: 3713 / 3713; 27minMert-csrgUpdate input_cp2k_qmmm.F
a400cd2 (-1472)OKcorrect: 3713 / 3713; 28minOle SchüttTDDFT: Fix single precision float
4cbb324 (-1473)Ole SchüttDBM: Add HIP backend
85bb107 (-1474)Ole SchüttDBM: Migrate to offload_runtime.h
05cf8f2 (-1475)Ole SchüttOffload: Rename offload_set_device -> offload_activate_chosen_device
6a44e63 (-1476)Ole SchüttOffload: Rename offload_operations.h offload_runtime.h
37ad26f (-1477)OKcorrect: 3713 / 3713; 29minOle SchüttToolchain: Disable DBCSR_ACC for HIP/ROCm
66eea6d (-1478)Ole SchüttFix HIP/ROCm compilation some more
e563fa0 (-1479)OKcorrect: 3713 / 3713; 29minTaillefumier Mathieucompilation fixes (#1987)
cc8ca8c (-1480)OKcorrect: 3713 / 3713; 26minOle SchüttDocker: Postpone hip/rocm regtests until container execution
391b09e (-1481)Ole SchüttDocker: Remove libvori from i386 test
74473a6 (-1482)Ole SchüttDocker: User build context for precommit test
e861a83 (-1483)Ole SchüttDocker: Move install dir to /opt/cp2k
3c36206 (-1484)OKcorrect: 3713 / 3713; 26minMatthias KrackRecover LIBS lines
2a6a959 (-1485)Juerg HutterTDDFT: enable state following using transition charge finger print (#1991)
03d3595 (-1486)OKcorrect: 3712 / 3712; 26minMatthias KrackFix link order
df37791 (-1487)Matthias KrackUpdate arch files for regression testing
9977bfd (-1488)FAILEDCompilation failedOle SchüttOffload: Add offload_fft.h and migrate pw/gpu
9e2127c (-1489)Ole SchüttOffload: Simplify offload_operations.h
4444c6a (-1490)Ole SchüttMakefile: Extend file naming convention to include HIP
f45c38a (-1491)FAILEDCompilation failedHans PabstDBCSR: generate dependency depending on GPUVER (#1986)
76175a8 (-1492)FAILEDCompilation failedOle SchüttDBM: Implement retain_sparsity for dbm_multiply
95ff93a (-1493)FAILEDCompilation failedTaillefumier MathieuUse SPLA for offloading dgemm on GPUs in the mp2 module
f24ffc5 (-1494)Juerg HutterOutput dipole method for TDDFT (#1981)
e47857c (-1495)OKcorrect: 3712 / 3712; 28minFrederick SteinFix dashboard (#1980)
710c922 (-1496)OKcorrect: 3712 / 3712; 28minOle Schüttbenchmarks: Enable ELPA for RI-MP2_ammonia.inp
9212315 (-1497)OKcorrect: 3712 / 3712; 26minJuerg HutterFix TDDFPT dipole form input (#1977)
98ecb99 (-1498)OKcorrect: 3711 / 3711; 28minFrederick SteinAdjust tolerances
2e336d1 (-1499)Frederick SteinAccelerate regtests
059c785 (-1500)Frederick SteinFix Memory leaks in psmp
5d1aa75 (-1501)Frederick SteinFix new regtests for psmp
b126326 (-1502)Frederick SteinEnable 1st order stress tensors and 2nd order forces with Laplace-dependent functionals
2823e7c (-1503)Frederick SteinSimplify the code
839adb6 (-1504)Frederick SteinAdd tau-dependent 2nd derivatives
5d3faee (-1505)Frederick SteinUse Fypp to create code for 2nd derivatives XC automatically
fdd6874 (-1506)OKcorrect: 3696 / 3696; 26minOle SchüttDashboard: Revive generate_regtest_survey.py
18911e0 (-1507)OKcorrect: 3696 / 3696; 28minFrederick SteinFix preprocessor macros (#1976)
96926d9 (-1508)OKcorrect: 3696 / 3696; 26minJuerg HutterTDDFPT transition dipole calculation: (#1975)
e3747cb (-1509)OKcorrect: 3696 / 3696; 28minFrederick SteinAdd LibXC equivalents to ADMM exchange potentials (#1972)
3ae2ef7 (-1510)OKcorrect: 3688 / 3688; 28minOle Schüttbenchmarks: Tune RI-MP2_ammonia.inp to emphasis dgemms
8301c52 (-1511)OKcorrect: 3688 / 3688; 27minMatthias KrackFacilitate build of a (generic) statically linked CP2k binary
2e63670 (-1512)Juerg HutterMOLOPT Basis for Au q19, fix Pt q18 (#1969)
22356be (-1513)OKcorrect: 3688 / 3688; 29minMatthias KrackRename arch file and make it sourceable
887bb64 (-1514)Matthias KrackRename arch file and make it sourceable
f01ae06 (-1515)Matthias KrackRemove outdated arch file
b4b7b1d (-1516)OKcorrect: 3688 / 3688; 26minOle SchüttDocker: Run performance tests with -bind-to socket
ed7d596 (-1517)Ole Schüttbenchmarks: Add RI-MP2_ammonia.inp (Frederick Stein)
d8fb891 (-1518)Ole SchüttDocker: Add --shm-size=1g to readme
9f8b4e1 (-1519)OKcorrect: 3688 / 3688; 26minOle Schüttregtesting: Print test values again to restore survey
d1d1b08 (-1520)OKcorrect: 3688 / 3688; 27minOle SchüttLink to docker from top level readme and INSTALL.md
0090174 (-1521)OKcorrect: 3688 / 3688; 26minOle SchüttDocker: Add README and small tweaks
e385615 (-1522)OKcorrect: 3688 / 3688; 28minMatthias KrackUpdate arch files
38cbf0e (-1523)OKcorrect: 3688 / 3688; 28minMatthias KrackUpdate ELPA version in CRAY arch file
52a7d92 (-1524)OKcorrect: 3688 / 3688; 27minOle SchüttDocker: Add production images
f276815 (-1525)Ole SchüttDocker: User build context for all images
75fc08f (-1526)OKcorrect: 3688 / 3688; 26minOle SchüttToolchain: Upgrade to ELPA 2021.11.002
d40d240 (-1527)OKcorrect: 3688 / 3688; 25minhforbertadd CMD to PINT from richard beckman (#1957)
f2b1148 (-1528)OKcorrect: 3686 / 3686; 26minmarcellaAdded option in TP-XAS: write a full restart file from the XAS-SCF (#1958)
afe1d75 (-1529)OKcorrect: 3686 / 3686; 25minFrederick SteinMake calculation of total density in calculate_rho_elec optional (#1955)
8fcb233 (-1530)OKcorrect: 3686 / 3686; 28minMatthias KrackUpdate dashboard
d0d3b43 (-1531)Matthias KrackUpdate CRAY-XC50 arch file after Piz Daint maintenance
dc0cc33 (-1532)OKcorrect: 3686 / 3686; 28minMatthias KrackUpdate dashboard
c4c10da (-1533)OKcorrect: 3686 / 3686; 28minMatthias KrackUpdate CRAY-XC40 arch file after Piz Daint maintenance
2052087 (-1534)OKcorrect: 3686 / 3686; 28minOle Schüttgrid: Avoid name collision of C-bound procedures
903cfe9 (-1535)OKcorrect: 3686 / 3686; 28minJuerg HutterSet defaults method dependent for sTDA MN exponents (#1946)
2f1076a (-1536)OKcorrect: 3685 / 3685; 28minOle SchüttDocker: Install CP2K from docker build context
219eac8 (-1537)Ole SchüttDocker: Move check of benchmark inputs into test_performance.sh
059e8ef (-1538)Ole SchüttRemove old dockerignore file
b290291 (-1539)OKcorrect: 3685 / 3685; 26minJuerg HutterRemove KERNEL FLEX option (#1939)
73726b2 (-1540)OKcorrect: 3685 / 3685; 28minJuerg HutterChange units for IR intensities in MODE_SELECTIVE calculations (#1938)
6e81554 (-1541)OKcorrect: 3685 / 3685; 28minOle SchüttAdjust threshold of H2O-gapw-all_localize_crazy_noortho.inp
ef0058a (-1542)Frederick SteinFix dgemm counters in MP2 (#1934)
a177d9e (-1543)OKcorrect: 3685 / 3685; 28minMatthias KrackNo keepalive mode for tests using libvori
6f4da46 (-1544)FAILEDCompilation failedOle SchüttShell: Bump version to signify changed LIBXC section
7d5a36e (-1545)FAILEDCompilation failedAlfio LazzaroFix Flops rate for output and enable output flush (#1931)
e974820 (-1546)Ole Schuettprecommit: Add simple Makefile formatter
5c1a921 (-1547)OKcorrect: 3685 / 3685; 28minOle SchüttDocker: Fix convention test
4013113 (-1548)Ole SchüttRemove old Dockerfiles
614d78c (-1549)OKcorrect: 3685 / 3685; 28minMatthias KrackUpdate to LIBXC 5.2.2
85e7b7d (-1550)OKcorrect: 3685 / 3685; 28minEisuke KawashimaPython: PEP8 fixes (#1926)
2e46d64 (-1551)OKcorrect: 3685 / 3685; 28minOle SchüttDocker: Generate dockerfiles for remaining CI tests
b639cfd (-1552)OKcorrect: 3685 / 3685; 27minFrederick SteinBump LibXC to version 5.2.2 (#1924)
1e1c6d4 (-1553)OKcorrect: 3685 / 3685; 29minFrederick SteinFix unused variable (#1923)
38b4e3b (-1554)Frederick SteinRemove deprecated sections LIBXC and KE_LIBXC (#1921)
f0d6ce0 (-1555)OKcorrect: 3686 / 3686; 28minOle SchüttDocker: Fix arch of CUDA and HIP tests
7ca881c (-1556)OKcorrect: 3686 / 3686; 28minJuerg HutterGAPW Voronoi integration (#1919)
56719ef (-1557)OKcorrect: 3684 / 3684; 28minAlfio LazzaroRemove deprecated HIP functions (#1918)
13e1999 (-1558)OKcorrect: 3684 / 3684; 28minOle SchüttDocker: Generate dockerfiles for testing CUDA and HIP
ff874fc (-1559)OKcorrect: 3684 / 3684; 28minJuerg HutterSeveral small updates (#1916)
2efb191 (-1560)OKcorrect: 3698 / 3698; 27minOle SchüttDocker: Towards generated Dockerfiles
0076270 (-1561)Ole SchüttToolchain: Fix install_cmake.sh for unsupported architectures
3325af6 (-1562)FAILEDcorrect: 3697 / 3698; failed: 1; 27minOle SchüttDBT: Workaround CCE error
21c490e (-1563)OKcorrect: 3698 / 3698; 28minDr. Mathieu TaillefumierFix for fft performance regression
2124558 (-1564)OKcorrect: 3698 / 3698; 26minDr. Mathieu Taillefumieropenmp compilation fix
19aad5a (-1565)OKcorrect: 3698 / 3698; 25minEisuke KawashimaFix various shellcheck warnings
8f2b88f (-1566)Eisuke KawashimaUpdate Fugaku arch file and remove K
42ca893 (-1567)OKcorrect: 3698 / 3698; 28minabussyRI_HFX| Simplification/optimization of trace for force evaluations
4308454 (-1568)OKcorrect: 3698 / 3698; 28minMatthias KrackUpdate toolchain for Cray
a823e6e (-1569)Matthias KrackUpdate dashboard
e508eff (-1570)Matthias KrackUpdate gcc compile flags
80edca3 (-1571)Matthias KrackUpdate gcc compile flags
e905fd4 (-1572)Matthias KrackRemove unused compile flag settings
6ed042c (-1573)OKcorrect: 3698 / 3698; 25minAlfio LazzaroProtect against when GPU compilation is requested, but no PW (#1905)
1ff4b5a (-1574)OKcorrect: 3698 / 3698; 29minFrederick SteinBump LibXC to version 5.2.0 (#1899)
7c4b398 (-1575)Matthias KrackUpdate dashboard
cf06797 (-1576)Matthias KrackUpdate GNU and Intel arch files
f309fd5 (-1577)Matthias KrackUse POSIX compliant syntax
22173ba (-1578)OKcorrect: 3698 / 3698; 30minHans PabstIssue #1889: revised PR #1879 (#1898)
17efb48 (-1579)OKcorrect: 3698 / 3698; 29minEisuke KawashimaFix INTENT of calc_energy_func_der
d199860 (-1580)OKcorrect: 3698 / 3698; 57minMatthias KrackAdd arch file for GNU aarch64 (arm64)
afcbbb4 (-1581)OKcorrect: 3698 / 3698; 27minMatthias KrackFix logic for ARM
6312ee1 (-1582)Matthias KrackConsider arch for cmake installation
95f1c5a (-1583)Matthias KrackConsider arch for cmake installation
bcdfd7a (-1584)OKcorrect: 3698 / 3698; 28minEisuke KawashimaFix typos
7c9ba87 (-1585)Dr. Mathieu TaillefumierUpdate rocm dockerfile
b39dffa (-1586)Dr. Mathieu TaillefumierAdd hip support for fft on gpu (generic interface)
2113ae8 (-1587)OKcorrect: 3698 / 3698; 28minMatthias KrackRetire ARMv7l regression tester
5f1ba90 (-1588)OKcorrect: 3698 / 3698; 28minMatthias KrackUpdate dashboard
2ce3ac7 (-1589)OKcorrect: 3698 / 3698; 28minDr. Mathieu TaillefumierNew version of sirius

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Page last updated: 2024-05-17T02:20:16