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H2O-32.inp

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CommitStatusSummaryAuthorCommit Message
cb2f154 / 18588 (0)OKRuntime varied by 18.5% (threshold: 30.0%)Juerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-1)OKRuntime varied by 16.0% (threshold: 30.0%)Alfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-2)OKRuntime varied by 15.7% (threshold: 30.0%)Iain BethuneFix intent
cc5bda0 / 18585 (-3)Alfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-4)Sergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-5)OKRuntime varied by 17.2% (threshold: 30.0%)Juerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-6)OKRuntime varied by 16.1% (threshold: 30.0%)Ole SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-7)OKRuntime varied by 16.0% (threshold: 30.0%)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)OKRuntime varied by 17.3% (threshold: 30.0%)Ole Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-11)OKRuntime varied by 14.2% (threshold: 30.0%)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)Alfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-15)Alfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-16)OKRuntime varied by 13.9% (threshold: 30.0%)Harald 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)Harald ForbertUsing a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
8b9675c / 18567 (-21)Ole Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-22)OKRuntime varied by 14.2% (threshold: 30.0%)Ole Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-23)Ole SchuettFix coverage tests.
52d741e / 18564 (-24)Alfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-25)OKRuntime varied by 13.2% (threshold: 30.0%)Ole SchuettFix conventions
4b03f7d / 18562 (-26)Ole SchuettFix aiida-cp2k test
3219362 / 18561 (-27)Alfio LazzaroRemove unsed variable
70635e4 / 18560 (-28)Alfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-29)OKRuntime varied by 14.9% (threshold: 30.0%)Ole Schuettadjust tolerances
77fec4f / 18558 (-30)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-31)OKRuntime varied by 20.9% (threshold: 30.0%)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)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)OKRuntime varied by 15.0% (threshold: 30.0%)Ole Schuettadjust tolerances
dd58135 / 18552 (-36)OKRuntime varied by 13.6% (threshold: 30.0%)Jan Wilhelmfix
72fbda8 / 18551 (-37)Ole Schuettmanual: Remove revision from subpages
981d54f / 18550 (-38)Ole Schuettadjust tolerances
3045542 / 18549 (-39)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)OKRuntime varied by 15.0% (threshold: 30.0%)Ole SchuettDashboard: Add manual test.
e505045 / 18547 (-41)OKRuntime varied by 22.7% (threshold: 30.0%)Ole SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-42)Ole Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-43)OKRuntime varied by 16.2% (threshold: 30.0%)Ole Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-44)Ole Schuettdocker: harmonize working dirs
3f73782 / 18543 (-45)OKRuntime varied by 17.5% (threshold: 30.0%)Ole 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)Ole Schuetttoolchain: Check age of lock file.
4e6ab2b / 18539 (-49)Ole Schuetttoolchain: Move package versions into install scripts.
0ed3158 / 18538 (-50)OKRuntime varied by 17.6% (threshold: 30.0%)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)Ole Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-53)Iain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-54)OKRuntime varied by 13.7% (threshold: 30.0%)Alfio LazzaroIncrease tol
1e138dd / 18533 (-55)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-56)Matthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-57)OKRuntime varied by 16.5% (threshold: 30.0%)Matthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-58)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)OKRuntime varied by 22.9% (threshold: 30.0%)Alfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-61)OKRuntime varied by 23.6% (threshold: 30.0%)Juerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-62)OKRuntime varied by 14.7% (threshold: 30.0%)Juerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-63)OKRuntime varied by 20.8% (threshold: 30.0%)Matthias KrackUpdate description
6cbcb50 / 18524 (-64)Matthias KrackFix typos
a7379bb / 18523 (-65)OKRuntime varied by 16.8% (threshold: 30.0%)Alfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-66)Iain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-67)Alfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-68)OKRuntime varied by 15.3% (threshold: 30.0%)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)Alfio LazzaroAdd unit in Write
de63139 / 18516 (-72)Ole Schuetttoolchain: various small fixes
15a5f35 / 18515 (-73)OKRuntime varied by 15.8% (threshold: 30.0%)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)Matthias KrackSuppress useless output
71f7336 / 18512 (-76)Alfio LazzaroMore tol tuning
b5d1838 / 18511 (-77)OKRuntime varied by 15.6% (threshold: 30.0%)Alfio LazzaroOne more tol tuning
65d78a7 / 18510 (-78)OKRuntime varied by 16.1% (threshold: 30.0%)Matthias KrackAdd reset file
bf943b4 / 18509 (-79)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-80)OKRuntime varied by 14.6% (threshold: 30.0%)Matthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-81)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-82)Alfio LazzaroFix conventions
93f5b25 / 18505 (-83)OKRuntime varied by 14.4% (threshold: 30.0%)Alfio LazzaroFix memory leaks
5f1635a / 18504 (-84)OKRuntime varied by 15.1% (threshold: 30.0%)Iain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-85)OKRuntime varied by 14.5% (threshold: 30.0%)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)OKRuntime varied by 16.5% (threshold: 30.0%)Matthias Krackpretty
1511971 / 18498 (-90)OKRuntime varied by 16.1% (threshold: 30.0%)Matthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-91)OKRuntime varied by 14.6% (threshold: 30.0%)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)OKRuntime varied by 14.8% (threshold: 30.0%)Sergey 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: 2018-08-18T12:40:31