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CommitStatusSummaryAuthorCommit Message
cb2f154 / 18588 (0)OKcorrect: 3085 / 3085; 32minJuerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-1)OKcorrect: 3085 / 3085; 43minAlfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-2)OKcorrect: 3085 / 3085; 30minIain BethuneFix intent
cc5bda0 / 18585 (-3)OKcorrect: 3085 / 3085; 30minAlfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-4)OKcorrect: 3085 / 3085; 48minSergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-5)OKcorrect: 3085 / 3085; 51minJuerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-6)OKcorrect: 3085 / 3085; 31minOle SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-7)OKcorrect: 3085 / 3085; 29minOle SchuettInput Description Change (Jinggang)
0a94ae0 / 18580 (-8)Ole SchuettFix url for DFT-D3
9a3aa42 / 18579 (-9)OKcorrect: 3085 / 3085; 48minOle Schuettlibcusmm: Add kernel parameters (Fabian Ducry)
0dac9b3 / 18578 (-10)OKcorrect: 3085 / 3085; 29minOle Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-11)OKcorrect: 3085 / 3085; 29minAlfio LazzaroUpdate the name of the test on the dashboard
4292ee0 / 18576 (-12)Alfio LazzaroFix ID of the dashboard test
d940153 / 18575 (-13)Alfio LazzaroAdd regtest with Intel 18.0.3 on Swan
3fd8b76 / 18574 (-14)OKcorrect: 3085 / 3085; 29minAlfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-15)Alfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-16)OKcorrect: 3085 / 3085; 28minHarald Forbertbugfix and cleanup [Felix Uhl]
89e9f9d / 18571 (-17)Ole Schuettdashboard: fix plot parsing
29ef78c / 18570 (-18)Ole Schuettdocker: add revision to coverage report
f12b6e8 / 18569 (-19)Ole Schuettdashboard: enable plots also for regtest reports
5488995 / 18568 (-20)FAILEDcorrect: 3077 / 3085; wrong: 8; 30minHarald ForbertUsing a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
8b9675c / 18567 (-21)OKcorrect: 3084 / 3084; 30minOle Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-22)OKcorrect: 3084 / 3084; 28minOle Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-23)Ole SchuettFix coverage tests.
52d741e / 18564 (-24)OKcorrect: 3084 / 3084; 29minAlfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-25)OKcorrect: 3084 / 3084; 29minOle SchuettFix conventions
4b03f7d / 18562 (-26)OKcorrect: 3084 / 3084; 30minOle SchuettFix aiida-cp2k test
3219362 / 18561 (-27)OKcorrect: 3084 / 3084; 30minAlfio LazzaroRemove unsed variable
70635e4 / 18560 (-28)OKcorrect: 3084 / 3084; 29minAlfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-29)OKcorrect: 3084 / 3084; 28minOle Schuettadjust tolerances
77fec4f / 18558 (-30)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-31)Ole SchuettWorkaround for uninitialized warning
8d14e14 / 18556 (-32)OKcorrect: 3084 / 3084; 31minOle Schuetttoolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
c31529a / 18555 (-33)OKcorrect: 3084 / 3084; 29minJuerg HutterFirst step towards CP2K-SIRIUS interface Making PW DFT calculations available in CP2K (Mathieu Taillefumier and JGH)
bad037f / 18554 (-34)OKcorrect: 3084 / 3084; 29minOle Schuetttoolchain: Update to GCC 8.2.0
394b4b2 / 18553 (-35)OKcorrect: 3084 / 3084; 31minOle Schuettadjust tolerances
dd58135 / 18552 (-36)OKcorrect: 3084 / 3084; 30minJan Wilhelmfix
72fbda8 / 18551 (-37)Ole Schuettmanual: Remove revision from subpages
981d54f / 18550 (-38)Ole Schuettadjust tolerances
3045542 / 18549 (-39)FAILEDcorrect: 3065 / 3084; failed: 19; memleaks: 174; 29minJan Wilhelmk-points for low-scaling RPA. Todo before useful: (1) kpoints in HFX (2) Integrals for RI with attenuated Coulomb metric. Next plan: kpoints for low-scaling GW
4bd0020 / 18548 (-40)OKcorrect: 3082 / 3082; 29minOle SchuettDashboard: Add manual test.
e505045 / 18547 (-41)OKcorrect: 3082 / 3082; 29minOle SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-42)OKcorrect: 3082 / 3082; 28minOle Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-43)OKcorrect: 3082 / 3082; 27minOle Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-44)OKcorrect: 3082 / 3082; 28minOle Schuettdocker: harmonize working dirs
3f73782 / 18543 (-45)OKcorrect: 3082 / 3082; 27minOle Schuettdocker: Update toolchain also in non-regtest tests.
554fd37 / 18542 (-46)Ole Schuettdocker: Update toolchain before running tests.
43469e9 / 18541 (-47)Ole Schuettdo_regtest: Use normal copy when inside Docker
1dd5d65 / 18540 (-48)OKcorrect: 3082 / 3082; 28minOle Schuetttoolchain: Check age of lock file.
4e6ab2b / 18539 (-49)OKcorrect: 3082 / 3082; 28minOle Schuetttoolchain: Move package versions into install scripts.
0ed3158 / 18538 (-50)OKcorrect: 3082 / 3082; 30minOle Schuetttoolchain: always link libint statically
cd4d240 / 18537 (-51)Sergey ChulkovAbort with a meaningful message in case of int_8 overflow during ERI's compression
4213500 / 18536 (-52)OKcorrect: 3082 / 3082; 30minOle Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-53)OKcorrect: 3082 / 3082; 28minIain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-54)OKcorrect: 3082 / 3082; 29minAlfio LazzaroIncrease tol
1e138dd / 18533 (-55)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-56)OKcorrect: 3082 / 3082; 30minMatthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-57)OKcorrect: 3082 / 3082; 29minMatthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-58)OKcorrect: 3082 / 3082; 46minMatthias KrackAdd git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
cada0bb / 18529 (-59)OKcorrect: 3082 / 3082; 30minIain BethuneTurn off WF_INTERPOLATION to stabilise regtest in parallel
676831f / 18528 (-60)OKcorrect: 3082 / 3082; 34minAlfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-61)OKcorrect: 3082 / 3082; 29minJuerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-62)OKcorrect: 3082 / 3082; 32minJuerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-63)OKcorrect: 3082 / 3082; 29minMatthias KrackUpdate description
6cbcb50 / 18524 (-64)OKcorrect: 3074 / 3082; new: 8; 30minMatthias KrackFix typos
a7379bb / 18523 (-65)OKcorrect: 3082 / 3082; 30minAlfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-66)OKcorrect: 3077 / 3077; 28minIain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-67)OKcorrect: 3077 / 3077; 57minAlfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-68)OKcorrect: 3082 / 3082; 52minAlfio LazzaroUpdate tests and references to get stable results when multiple >2 ranks are used (thanks to Marcella I.)
d97a567 / 18519 (-69)FAILEDcorrect: 3081 / 3082; failed: 1; memleaks: 1; 29minMarcella Mauri-Iannuzzidebug statement removed
5332106 / 18518 (-70)Alfio LazzaroRestrict QS/regtest-ot-1-vib to nranks<4
0cb4207 / 18517 (-71)OKcorrect: 3082 / 3082; 29minAlfio LazzaroAdd unit in Write
de63139 / 18516 (-72)OKcorrect: 3082 / 3082; 29minOle Schuetttoolchain: various small fixes
15a5f35 / 18515 (-73)OKcorrect: 3082 / 3082; 28minMarcella Mauri-Iannuzzi Regtests for the extension to the XAS code, by Axel Erbing.
282deac / 18514 (-74)Marcella Mauri-IannuzziExtension to the XAS code based on the Slater transition potential method. The extension allows multiple initial core excited states, of any type (s, p, d, ..). Code by Axel Erbung (Dep. Physics Stockholm)
86d8248 / 18513 (-75)OKcorrect: 3080 / 3080; 28minMatthias KrackSuppress useless output
71f7336 / 18512 (-76)FAILEDcorrect: 3077 / 3080; failed: 3; memleaks: 6; 29minAlfio LazzaroMore tol tuning
b5d1838 / 18511 (-77)FAILEDcorrect: 3077 / 3080; failed: 3; memleaks: 6; 29minAlfio LazzaroOne more tol tuning
65d78a7 / 18510 (-78)FAILEDcorrect: 3077 / 3080; failed: 3; memleaks: 6; 28minMatthias KrackAdd reset file
bf943b4 / 18509 (-79)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-80)FAILEDcorrect: 3077 / 3080; failed: 3; memleaks: 6; 29minMatthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-81)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-82)Alfio LazzaroFix conventions
93f5b25 / 18505 (-83)OKcorrect: 3080 / 3080; 28minAlfio LazzaroFix memory leaks
5f1635a / 18504 (-84)OKcorrect: 3080 / 3080; 27minIain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-85)OKcorrect: 3080 / 3080; 27minAlfio LazzaroTuning tol
bf122aa / 18502 (-86)Alfio LazzaroFix memory leak
2f15d4d / 18501 (-87)Alfio LazzaroAdjust tol
8c2f6d0 / 18500 (-88)OKcorrect: 3080 / 3080; 25minAlfio LazzaroAvoid crash when the array is not allocated
602067d / 18499 (-89)OKcorrect: 3080 / 3080; 27minMatthias Krackpretty
1511971 / 18498 (-90)OKcorrect: 3080 / 3080; 25minMatthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-91)OKcorrect: 3079 / 3079; 25minTiziano MuellerDrop unused preprocessor flag __HAS_NO_SHARED_GLIBC
ee15f75 / 18496 (-92)Juerg HutterAdjust tolerances
6129163 / 18495 (-93)OKcorrect: 3079 / 3079; 26minJuerg HutterAdjust tolerance
6576753 / 18494 (-94)Juerg HutterAdjust tolerance
288da62 / 18493 (-95)Juerg HutterALMO Bug fix: correct badly designed if-clause
14b1aaf / 18492 (-96)Juerg HutterAdjust RMA-3D test result
0f76c2e / 18491 (-97)FAILEDcorrect: 3054 / 3079; failed: 25; 24minSergey ChulkovFix the ADMM correction term in TDDFPT
9a27610 / 18490 (-98)Juerg HutterCoding conventions: CPABORT
d0952b5 / 18489 (-99)Juerg HutterALMO Update (Rustam Khalliulin) * ALMO SCF for strongly-interacting fragments * Langevin AIMD based on under-converged ALMOs for weakly-interacting fragments * ALMO code for zero-electron fragments and charged fragments * wider variety of ALMO options * major refactoring of the ALMO code for the current and future developments * some new regtests, some changes in regtest values

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Page last updated: 2018-08-18T12:40:28