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CommitStatusSummaryAuthorCommit Message
cb2f154 / 18588 (0)OKcorrect: 3069 / 3069; 8minJuerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-1)OKcorrect: 3069 / 3069; 9minAlfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-2)OKcorrect: 3069 / 3069; 8minIain BethuneFix intent
cc5bda0 / 18585 (-3)OKcorrect: 3069 / 3069; 8minAlfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-4)OKcorrect: 3069 / 3069; 9minSergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-5)OKcorrect: 3069 / 3069; 10minJuerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-6)OKcorrect: 3069 / 3069; 8minOle SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-7)OKcorrect: 3069 / 3069; 8minOle 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)OKcorrect: 3069 / 3069; 8minOle Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-11)OKcorrect: 3069 / 3069; 8minAlfio LazzaroUpdate the name of the test on the dashboard
4292ee0 / 18576 (-12)Alfio LazzaroFix ID of the dashboard test
d940153 / 18575 (-13)OKcorrect: 3069 / 3069; 8minAlfio LazzaroAdd regtest with Intel 18.0.3 on Swan
3fd8b76 / 18574 (-14)OKcorrect: 3069 / 3069; 9minAlfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-15)OKcorrect: 3069 / 3069; 10minAlfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-16)OKcorrect: 3069 / 3069; 8minHarald Forbertbugfix and cleanup [Felix Uhl]
89e9f9d / 18571 (-17)OKcorrect: 3069 / 3069; 8minOle Schuettdashboard: fix plot parsing
29ef78c / 18570 (-18)OKcorrect: 3069 / 3069; 8minOle Schuettdocker: add revision to coverage report
f12b6e8 / 18569 (-19)Ole Schuettdashboard: enable plots also for regtest reports
5488995 / 18568 (-20)OKcorrect: 3069 / 3069; 8minHarald ForbertUsing a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
8b9675c / 18567 (-21)OKcorrect: 3068 / 3068; 8minOle Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-22)OKcorrect: 3068 / 3068; 8minOle Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-23)OKcorrect: 3068 / 3068; 8minOle SchuettFix coverage tests.
52d741e / 18564 (-24)OKcorrect: 3068 / 3068; 10minAlfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-25)OKcorrect: 3068 / 3068; 8minOle SchuettFix conventions
4b03f7d / 18562 (-26)OKcorrect: 3068 / 3068; 8minOle SchuettFix aiida-cp2k test
3219362 / 18561 (-27)OKcorrect: 3068 / 3068; 8minAlfio LazzaroRemove unsed variable
70635e4 / 18560 (-28)OKcorrect: 3068 / 3068; 8minAlfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-29)OKcorrect: 3068 / 3068; 8minOle Schuettadjust tolerances
77fec4f / 18558 (-30)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-31)OKcorrect: 3068 / 3068; 8minOle SchuettWorkaround for uninitialized warning
8d14e14 / 18556 (-32)OKcorrect: 3068 / 3068; 8minOle Schuetttoolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
c31529a / 18555 (-33)OKcorrect: 3068 / 3068; 11minJuerg HutterFirst step towards CP2K-SIRIUS interface Making PW DFT calculations available in CP2K (Mathieu Taillefumier and JGH)
bad037f / 18554 (-34)OKcorrect: 3068 / 3068; 8minOle Schuetttoolchain: Update to GCC 8.2.0
394b4b2 / 18553 (-35)OKcorrect: 3068 / 3068; 8minOle Schuettadjust tolerances
dd58135 / 18552 (-36)OKcorrect: 3068 / 3068; 9minJan Wilhelmfix
72fbda8 / 18551 (-37)OKcorrect: 3068 / 3068; 8minOle Schuettmanual: Remove revision from subpages
981d54f / 18550 (-38)Ole Schuettadjust tolerances
3045542 / 18549 (-39)OKcorrect: 3068 / 3068; 10minJan 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)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle SchuettDashboard: Add manual test.
e505045 / 18547 (-41)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-42)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-43)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-44)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuettdocker: harmonize working dirs
3f73782 / 18543 (-45)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuettdocker: Update toolchain also in non-regtest tests.
554fd37 / 18542 (-46)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuettdocker: Update toolchain before running tests.
43469e9 / 18541 (-47)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuettdo_regtest: Use normal copy when inside Docker
1dd5d65 / 18540 (-48)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: Check age of lock file.
4e6ab2b / 18539 (-49)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: Move package versions into install scripts.
0ed3158 / 18538 (-50)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: always link libint statically
cd4d240 / 18537 (-51)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minSergey ChulkovAbort with a meaningful message in case of int_8 overflow during ERI's compression
4213500 / 18536 (-52)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minOle Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-53)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minIain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-54)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minAlfio LazzaroIncrease tol
1e138dd / 18533 (-55)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-56)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minMatthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-57)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minMatthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-58)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minMatthias 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)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minAlfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-61)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minJuerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-62)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minJuerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-63)FAILEDcorrect: 3065 / 3066; wrong: 1; 8minMatthias KrackUpdate description
6cbcb50 / 18524 (-64)OKcorrect: 3066 / 3066; 8minMatthias KrackFix typos
a7379bb / 18523 (-65)OKcorrect: 3066 / 3066; 8minAlfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-66)OKcorrect: 3061 / 3061; 8minIain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-67)OKcorrect: 3061 / 3061; 8minAlfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-68)OKcorrect: 3066 / 3066; 8minAlfio 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)OKcorrect: 3066 / 3066; 8minAlfio LazzaroRestrict QS/regtest-ot-1-vib to nranks<4
0cb4207 / 18517 (-71)OKcorrect: 3066 / 3066; 8minAlfio LazzaroAdd unit in Write
de63139 / 18516 (-72)OKcorrect: 3066 / 3066; 8minOle Schuetttoolchain: various small fixes
15a5f35 / 18515 (-73)OKcorrect: 3066 / 3066; 10minMarcella 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: 3064 / 3064; 8minMatthias KrackSuppress useless output
71f7336 / 18512 (-76)OKcorrect: 3064 / 3064; 8minAlfio LazzaroMore tol tuning
b5d1838 / 18511 (-77)OKcorrect: 3064 / 3064; 8minAlfio LazzaroOne more tol tuning
65d78a7 / 18510 (-78)OKcorrect: 3064 / 3064; 8minMatthias KrackAdd reset file
bf943b4 / 18509 (-79)OKcorrect: 3064 / 3064; 8minAlfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-80)OKcorrect: 3064 / 3064; 8minMatthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-81)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-82)Alfio LazzaroFix conventions
93f5b25 / 18505 (-83)OKcorrect: 3064 / 3064; 8minAlfio LazzaroFix memory leaks
5f1635a / 18504 (-84)OKcorrect: 3064 / 3064; 8minIain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-85)OKcorrect: 3064 / 3064; 8minAlfio LazzaroTuning tol
bf122aa / 18502 (-86)FAILEDcorrect: 3063 / 3064; wrong: 1; 8minAlfio LazzaroFix memory leak
2f15d4d / 18501 (-87)Alfio LazzaroAdjust tol
8c2f6d0 / 18500 (-88)OKcorrect: 3064 / 3064; 8minAlfio LazzaroAvoid crash when the array is not allocated
602067d / 18499 (-89)OKcorrect: 3064 / 3064; 8minMatthias Krackpretty
1511971 / 18498 (-90)OKcorrect: 3064 / 3064; 10minMatthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-91)OKcorrect: 3063 / 3063; 8minTiziano MuellerDrop unused preprocessor flag __HAS_NO_SHARED_GLIBC
ee15f75 / 18496 (-92)OKcorrect: 3063 / 3063; 8minJuerg HutterAdjust tolerances
6129163 / 18495 (-93)OKcorrect: 3063 / 3063; 9minJuerg 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)OKcorrect: 3063 / 3063; 8minSergey ChulkovFix the ADMM correction term in TDDFPT
9a27610 / 18490 (-98)OKcorrect: 3063 / 3063; 10minJuerg 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: 2018-08-18T12:40:29