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CommitStatusSummaryAuthorCommit Message
cb2f154 / 18588 (0)OKChecked 1278 files.Juerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-1)OKChecked 1278 files.Alfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-2)OKChecked 1278 files.Iain BethuneFix intent
cc5bda0 / 18585 (-3)OKChecked 1278 files.Alfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-4)OKChecked 1278 files.Sergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-5)OKChecked 1278 files.Juerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-6)OKChecked 1278 files.Ole SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-7)OKChecked 1278 files.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)OKChecked 1278 files.Ole Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-11)OKChecked 1278 files.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)OKChecked 1278 files.Alfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-15)Alfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-16)OKChecked 1278 files.Harald Forbertbugfix and cleanup [Felix Uhl]
89e9f9d / 18571 (-17)OKChecked 1278 files.Ole Schuettdashboard: fix plot parsing
29ef78c / 18570 (-18)OKChecked 1278 files.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)OKChecked 1278 files.Ole Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-22)OKChecked 1278 files.Ole Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-23)OKChecked 1278 files.Ole SchuettFix coverage tests.
52d741e / 18564 (-24)OKChecked 1278 files.Alfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-25)OKChecked 1278 files.Ole SchuettFix conventions
4b03f7d / 18562 (-26)OKChecked 1278 files.Ole SchuettFix aiida-cp2k test
3219362 / 18561 (-27)OKChecked 1278 files.Alfio LazzaroRemove unsed variable
70635e4 / 18560 (-28)Alfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-29)OKChecked 1278 files.Ole Schuettadjust tolerances
77fec4f / 18558 (-30)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-31)OKChecked 1278 files.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)OKChecked 1278 files.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)OKChecked 1274 files.Ole Schuettadjust tolerances
dd58135 / 18552 (-36)OKChecked 1274 files.Jan Wilhelmfix
72fbda8 / 18551 (-37)OKChecked 1274 files.Ole Schuettmanual: Remove revision from subpages
981d54f / 18550 (-38)Ole Schuettadjust tolerances
3045542 / 18549 (-39)OKChecked 1274 files.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)OKChecked 1273 files.Ole SchuettDashboard: Add manual test.
e505045 / 18547 (-41)OKChecked 1273 files.Ole SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-42)Ole Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-43)OKChecked 1273 files.Ole Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-44)Ole Schuettdocker: harmonize working dirs
3f73782 / 18543 (-45)OKChecked 1273 files.Ole Schuettdocker: Update toolchain also in non-regtest tests.
554fd37 / 18542 (-46)OKChecked 1273 files.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)OKChecked 1273 files.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)OKChecked 1273 files.Ole Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-53)OKChecked 1273 files.Iain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-54)OKChecked 1273 files.Alfio LazzaroIncrease tol
1e138dd / 18533 (-55)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-56)OKChecked 1273 files.Matthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-57)OKChecked 1273 files.Matthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-58)OKChecked 1273 files.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)OKChecked 1273 files.Alfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-61)OKChecked 1273 files.Juerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-62)OKChecked 1273 files.Juerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-63)OKChecked 1273 files.Matthias KrackUpdate description
6cbcb50 / 18524 (-64)OKChecked 1273 files.Matthias KrackFix typos
a7379bb / 18523 (-65)OKChecked 1273 files.Alfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-66)OKChecked 1273 files.Iain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-67)OKChecked 1273 files.Alfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-68)OKChecked 1273 files.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)OKChecked 1273 files.Alfio LazzaroAdd unit in Write
de63139 / 18516 (-72)OKChecked 1273 files.Ole Schuetttoolchain: various small fixes
15a5f35 / 18515 (-73)OKChecked 1273 files.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)OKChecked 1273 files.Matthias KrackSuppress useless output
71f7336 / 18512 (-76)OKChecked 1273 files.Alfio LazzaroMore tol tuning
b5d1838 / 18511 (-77)OKChecked 1273 files.Alfio LazzaroOne more tol tuning
65d78a7 / 18510 (-78)OKChecked 1273 files.Matthias KrackAdd reset file
bf943b4 / 18509 (-79)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-80)OKChecked 1273 files.Matthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-81)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-82)Alfio LazzaroFix conventions
93f5b25 / 18505 (-83)OKChecked 1273 files.Alfio LazzaroFix memory leaks
5f1635a / 18504 (-84)OKChecked 1273 files.Iain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-85)OKChecked 1273 files.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)OKChecked 1273 files.Matthias Krackpretty
1511971 / 18498 (-90)FAILEDCode not invariant under "make pretty"Matthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-91)OKChecked 1273 files.Tiziano MuellerDrop unused preprocessor flag __HAS_NO_SHARED_GLIBC
ee15f75 / 18496 (-92)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)OKChecked 1273 files.Sergey ChulkovFix the ADMM correction term in TDDFPT
9a27610 / 18490 (-98)OKChecked 1273 files.Juerg HutterCoding conventions: CPABORT
d0952b5 / 18489 (-99)OKChecked 1273 files.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: 2018-08-18T12:40:27