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CommitStatusSummaryAuthorCommit Message
1403853 / 18605 (0)OKASE commit 1cb19799 works fine.Juerg HutterDisable k-point extrapolation tests
42853e6 / 18604 (-1)OKASE commit 53e3f4e5 works fine.Iain BethuneRemove iceberg from the dashboard
519992a / 18603 (-2)OKASE commit 53e3f4e5 works fine.Ole Schuettdocker: fix python test
3c5c073 / 18602 (-3)OKASE commit e56959f4 works fine.Nico HolmbergCube I/O: Prettify
b91fef2 / 18601 (-4)Nico HolmbergCube I/O: Add input option to disable MPI I/O
eaf6c94 / 18600 (-5)OKASE commit e56959f4 works fine.Ole SchuettDashboard: Reduce retrieval traffic further
52cf0c0 / 18599 (-6)Ole SchuettDashboard: Retrieve reports with ETag conditional request.
23828cf / 18598 (-7)OKASE commit d441dd6a works fine.Alfio LazzaroUpdate FreeBSD arch files, PR on Github #14 by yurivict
d12e780 / 18597 (-8)Alfio LazzaroAdd missing -lfftw3_omp to arch/FreeBSD-libint-gfortran.ssmp, Github PR #13 by yurivict
9283e14 / 18596 (-9)OKASE commit 580cc5c5 works fine.Andreas GloeßRegtests: Remove duplicated test.
c57f293 / 18595 (-10)Andreas GloeßBugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance.
68d8f3b / 18594 (-11)OKASE commit 60d155b5 works fine.Juerg HutterExtrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P, USE_PREV_RHO_R; 4 new regtests
1fb80a7 / 18593 (-12)OKASE commit d023c1be works fine.Alfio LazzaroTune tol
68a5c31 / 18592 (-13)OKASE commit d023c1be works fine.Alfio LazzaroAdjust tol
d41ced1 / 18591 (-14)Vladimir Rybkincoding standards
bbbbbde / 18590 (-15)OKASE commit d023c1be works fine.Vladimir Rybkinprettify
40ca79f / 18589 (-16)Vladimir Rybkinembedding potential as simple grid in output
cb2f154 / 18588 (-17)OKASE commit 405daa3f works fine.Juerg HutterMore STO expansions: now covers all ADF basis sets
0f4c2aa / 18587 (-18)OKASE commit 7c10ca84 works fine.Alfio LazzaroDBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library
7b75bc1 / 18586 (-19)OKASE commit 6dd3a240 works fine.Iain BethuneFix intent
cc5bda0 / 18585 (-20)Alfio LazzaroRemove Intel 17.0.1 regtest from the dashboard
5274fae / 18584 (-21)Sergey ChulkovFix TDDFPT oscillator strengths and print them in scientific format
d8e3e5b / 18583 (-22)OKASE commit 325fb35a works fine.Juerg HutterQuickstep: STO-NG basis sets
17b929e / 18582 (-23)OKASE commit 9af7b13c works fine.Ole SchuettDocument new SIRIUS and JSON flags.
d8fb9ce / 18581 (-24)OKASE commit 86e46c8f works fine.Ole SchuettInput Description Change (Jinggang)
0a94ae0 / 18580 (-25)Ole SchuettFix url for DFT-D3
9a3aa42 / 18579 (-26)Ole Schuettlibcusmm: Add kernel parameters (Fabian Ducry)
0dac9b3 / 18578 (-27)OKASE commit dbfa1926 works fine.Ole Schuettcuda: fix parameters_K20X.txt
32681a9 / 18577 (-28)OKASE commit eb7d2a95 works fine.Alfio LazzaroUpdate the name of the test on the dashboard
4292ee0 / 18576 (-29)Alfio LazzaroFix ID of the dashboard test
d940153 / 18575 (-30)Alfio LazzaroAdd regtest with Intel 18.0.3 on Swan
3fd8b76 / 18574 (-31)Alfio LazzaroOne more fix to make Intel 18.0.3 working
8b576cc / 18573 (-32)Alfio LazzaroFix a bug in dbcsr API
ea254c0 / 18572 (-33)OKASE commit eb7d2a95 works fine.Harald Forbertbugfix and cleanup [Felix Uhl]
89e9f9d / 18571 (-34)Ole Schuettdashboard: fix plot parsing
29ef78c / 18570 (-35)Ole Schuettdocker: add revision to coverage report
f12b6e8 / 18569 (-36)Ole Schuettdashboard: enable plots also for regtest reports
5488995 / 18568 (-37)Harald ForbertUsing a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl]
8b9675c / 18567 (-38)Ole Schuettdashboard: add plot to coverage test
8e6351d / 18566 (-39)OKASE commit a04f6d70 works fine.Ole Schuettdashboard: re-enable coverage-pdbg, remove old entries
75a44a6 / 18565 (-40)Ole SchuettFix coverage tests.
52d741e / 18564 (-41)Alfio LazzaroRemove specific CP2K functions from the DBCSR API
f0b2905 / 18563 (-42)OKASE commit 87f4b6b3 works fine.Ole SchuettFix conventions
4b03f7d / 18562 (-43)Ole SchuettFix aiida-cp2k test
3219362 / 18561 (-44)Alfio LazzaroRemove unsed variable
70635e4 / 18560 (-45)Alfio LazzaroFix bug due to misuse of MINLOC
a0dd7cb / 18559 (-46)OKASE commit 87f4b6b3 works fine.Ole Schuettadjust tolerances
77fec4f / 18558 (-47)Ole Schuettconventions: ignore realloc-lhs warnings
cd1d425 / 18557 (-48)OKASE commit 87f4b6b3 works fine.Ole SchuettWorkaround for uninitialized warning
8d14e14 / 18556 (-49)Ole Schuetttoolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0
c31529a / 18555 (-50)Juerg HutterFirst step towards CP2K-SIRIUS interface Making PW DFT calculations available in CP2K (Mathieu Taillefumier and JGH)
bad037f / 18554 (-51)Ole Schuetttoolchain: Update to GCC 8.2.0
394b4b2 / 18553 (-52)OKASE commit 45960b63 works fine.Ole Schuettadjust tolerances
dd58135 / 18552 (-53)OKASE commit 45960b63 works fine.Jan Wilhelmfix
72fbda8 / 18551 (-54)Ole Schuettmanual: Remove revision from subpages
981d54f / 18550 (-55)Ole Schuettadjust tolerances
3045542 / 18549 (-56)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 (-57)OKASE commit 45960b63 works fine.Ole SchuettDashboard: Add manual test.
e505045 / 18547 (-58)OKASE commit 61cea202 works fine.Ole SchuettDashboard: Add Ubuntu test.
b5ace9a / 18546 (-59)Ole Schuetttoolchain: assume system openblas is threaded, part 2
7f4f431 / 18545 (-60)OKASE commit 6cbe7ac6 works fine.Ole Schuetttoolchain: assume system openblas is threaded
40e9df6 / 18544 (-61)Ole Schuettdocker: harmonize working dirs
3f73782 / 18543 (-62)OKASE commit 6cbe7ac6 works fine.Ole Schuettdocker: Update toolchain also in non-regtest tests.
554fd37 / 18542 (-63)Ole Schuettdocker: Update toolchain before running tests.
43469e9 / 18541 (-64)Ole Schuettdo_regtest: Use normal copy when inside Docker
1dd5d65 / 18540 (-65)Ole Schuetttoolchain: Check age of lock file.
4e6ab2b / 18539 (-66)Ole Schuetttoolchain: Move package versions into install scripts.
0ed3158 / 18538 (-67)OKASE commit 6cbe7ac6 works fine.Ole Schuetttoolchain: always link libint statically
cd4d240 / 18537 (-68)Sergey ChulkovAbort with a meaningful message in case of int_8 overflow during ERI's compression
4213500 / 18536 (-69)Ole Schuetttoolchain: remove static libxsmm kernels
854c371 / 18535 (-70)Iain BethuneEnable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt)
00707cf / 18534 (-71)OKASE commit dafe93ee works fine.Alfio LazzaroIncrease tol
1e138dd / 18533 (-72)Alfio LazzaroRevert address_kind to file_offset for MPI-file related functions
2c4d43c / 18532 (-73)Matthias KrackConsider the case that git is not installed
f7c98fa / 18531 (-74)OKASE commit ce85eb65 works fine.Matthias KrackPrint info if git version is too old
e9c6d58 / 18530 (-75)Matthias KrackAdd git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
cada0bb / 18529 (-76)Iain BethuneTurn off WF_INTERPOLATION to stabilise regtest in parallel
676831f / 18528 (-77)OKASE commit f8e6b7f9 works fine.Alfio LazzaroExclude test wB97X-V is libxc is not available
2e0f0ae / 18527 (-78)OKASE commit f8e6b7f9 works fine.Juerg HutterCorrect mixed up scaling parameters in wB97X-V functional
8659334 / 18526 (-79)OKASE commit f8e6b7f9 works fine.Juerg HutterCorrect definition of wB97X-V functional in test (Yuezhi Mao)
578fe21 / 18525 (-80)OKASE commit 00cb2cd8 works fine.Matthias KrackUpdate description
6cbcb50 / 18524 (-81)Matthias KrackFix typos
a7379bb / 18523 (-82)OKASE commit 49baa067 works fine.Alfio LazzaroRestore QS/regtest-ot-1-vib test to be executed with multiple mpiranks
f6a52b3 / 18522 (-83)Iain BethuneRemove Juqueen regtest, machine has been decommissioned...
4f545e6 / 18521 (-84)Alfio Lazzarorestrict test to run in sequential only
7febd4a / 18520 (-85)OKASE commit 49baa067 works fine.Alfio LazzaroUpdate tests and references to get stable results when multiple >2 ranks are used (thanks to Marcella I.)
d97a567 / 18519 (-86)Marcella Mauri-Iannuzzidebug statement removed
5332106 / 18518 (-87)Alfio LazzaroRestrict QS/regtest-ot-1-vib to nranks<4
0cb4207 / 18517 (-88)Alfio LazzaroAdd unit in Write
de63139 / 18516 (-89)Ole Schuetttoolchain: various small fixes
15a5f35 / 18515 (-90)OKASE commit 49baa067 works fine.Marcella Mauri-Iannuzzi Regtests for the extension to the XAS code, by Axel Erbing.
282deac / 18514 (-91)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 (-92)Matthias KrackSuppress useless output
71f7336 / 18512 (-93)Alfio LazzaroMore tol tuning
b5d1838 / 18511 (-94)OKASE commit 49baa067 works fine.Alfio LazzaroOne more tol tuning
65d78a7 / 18510 (-95)OKASE commit c3c38aac works fine.Matthias KrackAdd reset file
bf943b4 / 18509 (-96)Alfio LazzaroFix divisions by zero
11cd3a3 / 18508 (-97)OKASE commit c3c38aac works fine.Matthias KrackDrop -static flag to enable leak checking again
3bae093 / 18507 (-98)Alfio LazzaroAdjust tol
ed25be8 / 18506 (-99)Alfio LazzaroFix conventions

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Page last updated: 2018-09-21T09:30:35