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CommitStatusSummaryAuthorCommit Message
cb2f154 / 18588 (0)OKFound 0 issues (381 suppressed)Juerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-1)OKFound 0 issues (381 suppressed)Alfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-2)OKFound 0 issues (381 suppressed)Iain BethuneFix intent
cc5bda0 / 18585 (-3)OKFound 0 issues (381 suppressed)Alfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-4)OKFound 0 issues (381 suppressed)Sergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-5)OKFound 0 issues (381 suppressed)Juerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-6)OKFound 0 issues (381 suppressed)Ole SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-7)FAILEDFound 2 issues (381 suppressed)Ole SchuettInput Description Change (Jinggang)
0a94ae0 / 18580 (-8)Ole SchuettFix url for DFT-D3
9a3aa42 / 18579 (-9)Ole Schuettlibcusmm: Add kernel parameters (Fabian Ducry)
0dac9b3 / 18578 (-10)FAILEDFound 2 issues (381 suppressed)Ole Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-11)FAILEDFound 2 issues (381 suppressed)Alfio 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)FAILEDFound 2 issues (381 suppressed)Alfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-15)Alfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-16)FAILEDFound 2 issues (381 suppressed)Harald Forbertbugfix and cleanup [Felix Uhl]
89e9f9d / 18571 (-17)FAILEDFound 3 issues (381 suppressed)Ole Schuettdashboard: fix plot parsing
29ef78c / 18570 (-18)FAILEDFound 3 issues (381 suppressed)Ole Schuettdocker: add revision to coverage report
f12b6e8 / 18569 (-19)Ole Schuettdashboard: enable plots also for regtest reports
5488995 / 18568 (-20)Harald ForbertUsing a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
8b9675c / 18567 (-21)FAILEDFound 2 issues (381 suppressed)Ole Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-22)FAILEDFound 2 issues (381 suppressed)Ole Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-23)FAILEDFound 2 issues (381 suppressed)Ole SchuettFix coverage tests.
52d741e / 18564 (-24)FAILEDFound 2 issues (381 suppressed)Alfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-25)FAILEDFound 2 issues (381 suppressed)Ole SchuettFix conventions
4b03f7d / 18562 (-26)FAILEDFound 9 issues (382 suppressed)Ole SchuettFix aiida-cp2k test
3219362 / 18561 (-27)FAILEDFound 9 issues (382 suppressed)Alfio LazzaroRemove unsed variable
70635e4 / 18560 (-28)Alfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-29)FAILEDFound 9 issues (382 suppressed)Ole Schuettadjust tolerances
77fec4f / 18558 (-30)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-31)FAILEDFound 61 issues (382 suppressed)Ole SchuettWorkaround for uninitialized warning
8d14e14 / 18556 (-32)Ole Schuetttoolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
c31529a / 18555 (-33)FAILEDCompilation failed.Juerg HutterFirst step towards CP2K-SIRIUS interface Making PW DFT calculations available in CP2K (Mathieu Taillefumier and JGH)
bad037f / 18554 (-34)Ole Schuetttoolchain: Update to GCC 8.2.0
394b4b2 / 18553 (-35)OKFound 0 issues (382 suppressed)Ole Schuettadjust tolerances
dd58135 / 18552 (-36)OKFound 0 issues (382 suppressed)Jan Wilhelmfix
72fbda8 / 18551 (-37)FAILEDFound 1 issues (382 suppressed)Ole Schuettmanual: Remove revision from subpages
981d54f / 18550 (-38)Ole Schuettadjust tolerances
3045542 / 18549 (-39)FAILEDFound 1 issues (382 suppressed)Jan 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)OKFound 0 issues (382 suppressed)Ole SchuettDashboard: Add manual test.
e505045 / 18547 (-41)OKFound 0 issues (382 suppressed)Ole SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-42)Ole Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-43)OKFound 0 issues (382 suppressed)Ole Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-44)Ole Schuettdocker: harmonize working dirs
3f73782 / 18543 (-45)OKFound 0 issues (382 suppressed)Ole Schuettdocker: Update toolchain also in non-regtest tests.
554fd37 / 18542 (-46)OKFound 0 issues (382 suppressed)Ole Schuettdocker: Update toolchain before running tests.
43469e9 / 18541 (-47)Ole Schuettdo_regtest: Use normal copy when inside Docker
1dd5d65 / 18540 (-48)Ole Schuetttoolchain: Check age of lock file.
4e6ab2b / 18539 (-49)Ole Schuetttoolchain: Move package versions into install scripts.
0ed3158 / 18538 (-50)OKFound 0 issues (382 suppressed)Ole 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)OKFound 0 issues (382 suppressed)Ole Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-53)OKFound 0 issues (382 suppressed)Iain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-54)OKFound 0 issues (382 suppressed)Alfio LazzaroIncrease tol
1e138dd / 18533 (-55)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-56)OKFound 0 issues (382 suppressed)Matthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-57)OKFound 0 issues (382 suppressed)Matthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-58)OKFound 0 issues (382 suppressed)Matthias KrackAdd git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
cada0bb / 18529 (-59)Iain BethuneTurn off WF_INTERPOLATION to stabilise regtest in parallel
676831f / 18528 (-60)OKFound 0 issues (382 suppressed)Alfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-61)OKFound 0 issues (382 suppressed)Juerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-62)OKFound 0 issues (382 suppressed)Juerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-63)OKFound 0 issues (382 suppressed)Matthias KrackUpdate description
6cbcb50 / 18524 (-64)OKFound 0 issues (382 suppressed)Matthias KrackFix typos
a7379bb / 18523 (-65)OKFound 0 issues (382 suppressed)Alfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-66)OKFound 0 issues (382 suppressed)Iain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-67)OKFound 0 issues (382 suppressed)Alfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-68)OKFound 0 issues (382 suppressed)Alfio LazzaroUpdate tests and references to get stable results when multiple >2 ranks are used (thanks to Marcella I.)
d97a567 / 18519 (-69)Marcella Mauri-Iannuzzidebug statement removed
5332106 / 18518 (-70)Alfio LazzaroRestrict QS/regtest-ot-1-vib to nranks<4
0cb4207 / 18517 (-71)OKFound 0 issues (382 suppressed)Alfio LazzaroAdd unit in Write
de63139 / 18516 (-72)FAILEDFound 1 issues (382 suppressed)Ole Schuetttoolchain: various small fixes
15a5f35 / 18515 (-73)FAILEDFound 1 issues (382 suppressed)Marcella 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)OKFound 0 issues (382 suppressed)Matthias KrackSuppress useless output
71f7336 / 18512 (-76)OKFound 0 issues (382 suppressed)Alfio LazzaroMore tol tuning
b5d1838 / 18511 (-77)OKFound 0 issues (382 suppressed)Alfio LazzaroOne more tol tuning
65d78a7 / 18510 (-78)OKFound 0 issues (382 suppressed)Matthias KrackAdd reset file
bf943b4 / 18509 (-79)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-80)Matthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-81)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-82)Alfio LazzaroFix conventions
93f5b25 / 18505 (-83)FAILEDFound 5 issues (380 suppressed)Alfio LazzaroFix memory leaks
5f1635a / 18504 (-84)FAILEDFound 5 issues (380 suppressed)Iain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-85)FAILEDFound 5 issues (380 suppressed)Alfio LazzaroTuning tol
bf122aa / 18502 (-86)Alfio LazzaroFix memory leak
2f15d4d / 18501 (-87)Alfio LazzaroAdjust tol
8c2f6d0 / 18500 (-88)Alfio LazzaroAvoid crash when the array is not allocated
602067d / 18499 (-89)FAILEDFound 5 issues (380 suppressed)Matthias Krackpretty
1511971 / 18498 (-90)FAILEDFound 5 issues (380 suppressed)Matthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-91)FAILEDFound 5 issues (380 suppressed)Tiziano MuellerDrop unused preprocessor flag __HAS_NO_SHARED_GLIBC
ee15f75 / 18496 (-92)FAILEDFound 5 issues (380 suppressed)Juerg HutterAdjust tolerances
6129163 / 18495 (-93)Juerg 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)Sergey ChulkovFix the ADMM correction term in TDDFPT
9a27610 / 18490 (-98)FAILEDFound 5 issues (380 suppressed)Juerg HutterCoding conventions: CPABORT
d0952b5 / 18489 (-99)FAILEDCompilation failed.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