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CommitStatusSummaryAuthorCommit Message
676831f / 18528 (0)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-1)OKaiida-cp2k commit a198841 works fine.Juerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-2)OKaiida-cp2k commit a198841 works fine.Juerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-3)OKaiida-cp2k commit a198841 works fine.Matthias KrackUpdate description
6cbcb50 / 18524 (-4)Matthias KrackFix typos
a7379bb / 18523 (-5)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-6)Iain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-7)Alfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-8)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroUpdate tests and references to get stable results when multiple >2 ranks are used (thanks to Marcella I.)
d97a567 / 18519 (-9)Marcella Mauri-Iannuzzidebug statement removed
5332106 / 18518 (-10)Alfio LazzaroRestrict QS/regtest-ot-1-vib to nranks<4
0cb4207 / 18517 (-11)Alfio LazzaroAdd unit in Write
de63139 / 18516 (-12)Ole Schuetttoolchain: various small fixes
15a5f35 / 18515 (-13)OKaiida-cp2k commit a198841 works fine.Marcella Mauri-Iannuzzi Regtests for the extension to the XAS code, by Axel Erbing.
282deac / 18514 (-14)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 (-15)Matthias KrackSuppress useless output
71f7336 / 18512 (-16)Alfio LazzaroMore tol tuning
b5d1838 / 18511 (-17)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroOne more tol tuning
65d78a7 / 18510 (-18)Matthias KrackAdd reset file
bf943b4 / 18509 (-19)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-20)OKaiida-cp2k commit a198841 works fine.Matthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-21)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-22)Alfio LazzaroFix conventions
93f5b25 / 18505 (-23)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroFix memory leaks
5f1635a / 18504 (-24)OKaiida-cp2k commit a198841 works fine.Iain BethuneMake test directory copy work on Mac
3d10555 / 18503 (-25)Alfio LazzaroTuning tol
bf122aa / 18502 (-26)Alfio LazzaroFix memory leak
2f15d4d / 18501 (-27)Alfio LazzaroAdjust tol
8c2f6d0 / 18500 (-28)Alfio LazzaroAvoid crash when the array is not allocated
602067d / 18499 (-29)OKaiida-cp2k commit a198841 works fine.Matthias Krackpretty
1511971 / 18498 (-30)OKaiida-cp2k commit a198841 works fine.Matthias KrackIntegrate polar_env into qs_env; enable linres restart for polar; new regression test input added
f0cdbfb / 18497 (-31)OKaiida-cp2k commit a198841 works fine.Tiziano MuellerDrop unused preprocessor flag __HAS_NO_SHARED_GLIBC
ee15f75 / 18496 (-32)Juerg HutterAdjust tolerances
6129163 / 18495 (-33)Juerg HutterAdjust tolerance
6576753 / 18494 (-34)Juerg HutterAdjust tolerance
288da62 / 18493 (-35)Juerg HutterALMO Bug fix: correct badly designed if-clause
14b1aaf / 18492 (-36)Juerg HutterAdjust RMA-3D test result
0f76c2e / 18491 (-37)OKaiida-cp2k commit a198841 works fine.Sergey ChulkovFix the ADMM correction term in TDDFPT
9a27610 / 18490 (-38)Juerg HutterCoding conventions: CPABORT
d0952b5 / 18489 (-39)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
9389dad / 18488 (-40)Juerg HutterBug fix for atomic Slater density (Rustam Khaliullin) Reset about 300 regtests.
a95c655 / 18487 (-41)OKaiida-cp2k commit a198841 works fine.Ole Schuettadjust tolerance
48218cf / 18486 (-42)OKaiida-cp2k commit a198841 works fine.Juerg HutterAtom output: align values
48d6556 / 18485 (-43)OKaiida-cp2k commit a198841 works fine.Vladimir Rybkinembedding: cleanup and defaults
de029cf / 18484 (-44)Harald ForbertFix for crash if incompatible options are given to PIMD code [Felix Uhl, Harald Forbert, Christoph Schran, Fabien Brieu, Ondrej Marsalek]
4f300e1 / 18483 (-45)Vladimir Rybkinregularization on the grid added and unused keyword removed
ac96696 / 18482 (-46)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroAvoid error when the reference is zero
1c7cf9c / 18481 (-47)OKaiida-cp2k commit a198841 works fine.Ole SchuettHandle missing default logger and timer_env gracefully
9054989 / 18480 (-48)Alfio Lazzarorevert commit by reintroducing comm count check in MPI (Ole's request)
5cfcde9 / 18479 (-49)Alfio LazzaroRemove checks on number of communicators, we cannot assume that mpiwrap is always used
ae31788 / 18478 (-50)OKaiida-cp2k commit a198841 works fine.Ole Schuetttypo
1ca4735 / 18477 (-51)Ole Schuettmanual: change links to github
0d890f2 / 18476 (-52)Sergey ChulkovTDDFPT oscillator strengths based on Berry phase formula
fe99b3f / 18475 (-53)Matthias KrackUpdate arch files to libxsmm 1.9
7909585 / 18471 (-54)OKaiida-cp2k commit a198841 works fine.Matthias KrackIncrement CP2K development version number
8a4e30e / 18469 (-55)Matthias KrackUpdate arch files for static compilation
18c586e / 18468 (-56)Matthias KrackUpdate release number
eb1a625 / 18466 (-57)Matthias KrackAdd option for new manual
30dcd3d / 18461 (-58)OKaiida-cp2k commit a198841 works fine.Ole Schuettdocker: fix aiida test (2nd attempt)
29fb00d / 18460 (-59)FAILEDSomething is wrong with aiida-cp2k commit a198841.Ole Schuettdocker: allow passing TESTOPTS
82693ee / 18459 (-60)Ole Schuettdocker: fix aiida test
7f81bb0 / 18458 (-61)FAILEDSomething is wrong with aiida-cp2k commit a198841.Alfio LazzaroAdd private to dbcsr_tensor_api
17944ec / 18457 (-62)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroUpdate dbcsr_tensor_api with missing modules
cbd2c61 / 18456 (-63)Patrick SeewaldDBCSR tensors: API module
c16b260 / 18455 (-64)Patrick SeewaldDBCSR tensors: support splitting of blocks
1fd11c0 / 18454 (-65)OKaiida-cp2k commit a198841 works fine.Alfio LazzaroFix bug #55 reported by Vittorio Zecca
3c875b8 / 18453 (-66)OKaiida-cp2k commit a198841 works fine.Ole Schuettpexsi: ignore floating point exceptions
90a9df5 / 18452 (-67)Ole Schuettadjust tolerance
fb3f8c8 / 18451 (-68)OKaiida-cp2k commit a198841 works fine.Ole Schuetttoolchain: remove shifter compatibility attempts
ae0f6de / 18450 (-69)Ole Schuettadjust tolerances
0895fbe / 18449 (-70)Ole Schuettdo_regtest: fix farming
6e37622 / 18448 (-71)Ole Schuettadjust tolerance
2607bc2 / 18447 (-72)Ole Schuettfix flaky test
7301e70 / 18446 (-73)OKaiida-cp2k commit a198841 works fine.Matthias KrackAdd dirout flag and fix fallback to normal copy
51220c4 / 18445 (-74)OKaiida-cp2k commit a198841 works fine.Alfio Lazzaroupdate makefile dep to P100 kernels
475997c / 18444 (-75)OKaiida-cp2k commit a198841 works fine.Alfio Lazzaroupdate pexpsi in toolchain
7ac915c / 18443 (-76)Ole Schuettadjust tolerance
3a8a345 / 18442 (-77)Ole Schuetttoolchain: Add LeakSanitizer suppression rule for SuperLU
f8c8081 / 18441 (-78)OKaiida-cp2k commit a198841 works fine.Alfio Lazzaroinclude GCC 8.1 checksum
72f4816 / 18440 (-79)OKaiida-cp2k commit a198841 works fine.Ole Schuetttoolchain: Reduce performance hit from LeakSanitizer fast_unwind_on_malloc=0
90a68df / 18439 (-80)Ole Schuettdocker: Fix AiiDA test
108e6f0 / 18438 (-81)Ole Schuettdocker: Fix ThreadSanitizer
a85b493 / 18437 (-82)Ole Schuetttoolchain: Add LeakSanitizer suppression rule for bug in GCC 7.3
e0e77e3 / 18436 (-83)Ole SchuettConventions: adapt to GCC 7.3
80c1e59 / 18435 (-84)Ole Schuetttoolchain: Except make from docker imgage because of glibc issue.
2b7a921 / 18434 (-85)Alfio Lazzaroupdate toolchain, including GCC 7.3, libxsmm-1.9
fdd67b0 / 18433 (-86)Alfio Lazzaroavoid unsed parameters for __NO_STATM_ACCESS
70e9cc9 / 18432 (-87)OKaiida-cp2k commit a198841 works fine.Ole Schuettfix typo in dashboard.conf
cbaaf2d / 18431 (-88)Ole Schuetti-Pi: Use only IPv4
afdc0c2 / 18430 (-89)Iain BethuneBugfix wrong intent (#54, Vittorio Zecca) and fix some comment typos
d3574e6 / 18429 (-90)OKaiida-cp2k commit a198841 works fine.Ole Schuettadjust tolerances
b9a2c38 / 18428 (-91)Juerg HutterAtom pseudopotential fit: reduce output
5530b55 / 18427 (-92)Ole Schuettdo_regtest: use nproc instead of nproc --all as default
612ddf8 / 18426 (-93)Ole SchuettMakefile: move compilation for foreground test into do_regtest
a3dc15d / 18425 (-94)Vladimir Rybkinenable energy calculation with external embedding potential
0b1d4cf / 18424 (-95)FAILEDSomething is wrong with aiida-cp2k commit 1361e23.Ole SchuettDashboard: Move some of s03 tests to GCP, disable rest for now.
cf50b84 / 18423 (-96)Iain BethuneUpdate reference values to account for previous fix
c210a60 / 18422 (-97)Iain BethuneBugfix (Vittorio Zecca, #53)
03c83de / 18421 (-98)FAILEDSomething is wrong with aiida-cp2k commit 1361e23.Samuel Andermattmake handling of steps/max_steps consistent between rtp and MD
d42503a / 18420 (-99)Juerg HutterAtom pseudopotential fit output: additional info

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Page last updated: 2018-07-17T09:40:28