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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| 4b3dcc0 / 18607 (0) | Ole Schuett | Adjust tolerances, stabilize PIMD test. | ||
| 1ab4611 / 18606 (-1) | Ole Schuett | PAO: Add citation | ||
| 1403853 / 18605 (-2) | OK | correct: 3025 / 3025; 179min | Juerg Hutter | Disable k-point extrapolation tests |
| 42853e6 / 18604 (-3) | FAILED | correct: 3025 / 3028; wrong: 3; 98min | Iain Bethune | Remove iceberg from the dashboard |
| 519992a / 18603 (-4) | Ole Schuett | docker: fix python test | ||
| 3c5c073 / 18602 (-5) | Nico Holmberg | Cube I/O: Prettify | ||
| b91fef2 / 18601 (-6) | Nico Holmberg | Cube I/O: Add input option to disable MPI I/O | ||
| eaf6c94 / 18600 (-7) | FAILED | correct: 3026 / 3028; wrong: 2; 107min | Ole Schuett | Dashboard: Reduce retrieval traffic further |
| 52cf0c0 / 18599 (-8) | Ole Schuett | Dashboard: Retrieve reports with ETag conditional request. | ||
| 23828cf / 18598 (-9) | FAILED | correct: 3026 / 3028; wrong: 2; 100min | Alfio Lazzaro | Update FreeBSD arch files, PR on Github #14 by yurivict |
| d12e780 / 18597 (-10) | Alfio Lazzaro | Add missing -lfftw3_omp to arch/FreeBSD-libint-gfortran.ssmp, Github PR #13 by yurivict | ||
| 9283e14 / 18596 (-11) | FAILED | correct: 3026 / 3028; wrong: 2; 100min | Andreas Gloeß | Regtests: Remove duplicated test. |
| c57f293 / 18595 (-12) | Andreas Gloeß | BugFix: Avoid conditional jump on uninitialized variable and adjust test tolerance. | ||
| 68d8f3b / 18594 (-13) | FAILED | correct: 3026 / 3028; wrong: 2; 122min | Juerg Hutter | Extrapolation methods for k-points: USE_GUESS, LINEAR_P, USE_PREV_P, USE_PREV_RHO_R; 4 new regtests |
| 1fb80a7 / 18593 (-14) | FAILED | correct: 3021 / 3023; wrong: 2; 114min | Alfio Lazzaro | Tune tol |
| 68a5c31 / 18592 (-15) | Alfio Lazzaro | Adjust tol | ||
| d41ced1 / 18591 (-16) | Vladimir Rybkin | coding standards | ||
| bbbbbde / 18590 (-17) | OK | correct: 3023 / 3023; 106min | Vladimir Rybkin | prettify |
| 40ca79f / 18589 (-18) | Vladimir Rybkin | embedding potential as simple grid in output | ||
| cb2f154 / 18588 (-19) | OK | correct: 3023 / 3023; 115min | Juerg Hutter | More STO expansions: now covers all ADF basis sets |
| 0f4c2aa / 18587 (-20) | Alfio Lazzaro | DBCSR-Tensor: Make consistent release of the MPI comm within the DBCSR library | ||
| 7b75bc1 / 18586 (-21) | OK | correct: 3023 / 3023; 223min | Iain Bethune | Fix intent |
| cc5bda0 / 18585 (-22) | OK | correct: 3023 / 3023; 200min | Alfio Lazzaro | Remove Intel 17.0.1 regtest from the dashboard |
| 5274fae / 18584 (-23) | Sergey Chulkov | Fix TDDFPT oscillator strengths and print them in scientific format | ||
| d8e3e5b / 18583 (-24) | Juerg Hutter | Quickstep: STO-NG basis sets | ||
| 17b929e / 18582 (-25) | OK | correct: 3023 / 3023; 215min | Ole Schuett | Document new SIRIUS and JSON flags. |
| d8fb9ce / 18581 (-26) | OK | correct: 3023 / 3023; 156min | Ole Schuett | Input Description Change (Jinggang) |
| 0a94ae0 / 18580 (-27) | Ole Schuett | Fix url for DFT-D3 | ||
| 9a3aa42 / 18579 (-28) | Ole Schuett | libcusmm: Add kernel parameters (Fabian Ducry) | ||
| 0dac9b3 / 18578 (-29) | OK | correct: 3023 / 3023; 99min | Ole Schuett | cuda: fix parameters_K20X.txt |
| 32681a9 / 18577 (-30) | OK | correct: 3023 / 3023; 102min | Alfio Lazzaro | Update the name of the test on the dashboard |
| 4292ee0 / 18576 (-31) | Alfio Lazzaro | Fix ID of the dashboard test | ||
| d940153 / 18575 (-32) | Alfio Lazzaro | Add regtest with Intel 18.0.3 on Swan | ||
| 3fd8b76 / 18574 (-33) | Alfio Lazzaro | One more fix to make Intel 18.0.3 working | ||
| 8b576cc / 18573 (-34) | Alfio Lazzaro | Fix a bug in dbcsr API | ||
| ea254c0 / 18572 (-35) | Harald Forbert | bugfix and cleanup [Felix Uhl] | ||
| 89e9f9d / 18571 (-36) | Ole Schuett | dashboard: fix plot parsing | ||
| 29ef78c / 18570 (-37) | Ole Schuett | docker: add revision to coverage report | ||
| f12b6e8 / 18569 (-38) | Ole Schuett | dashboard: enable plots also for regtest reports | ||
| 5488995 / 18568 (-39) | Harald Forbert | Using a thermal gaussian free particle distribution for initializing helium coordinates [Felix Uhl] | ||
| 8b9675c / 18567 (-40) | Ole Schuett | dashboard: add plot to coverage test | ||
| 8e6351d / 18566 (-41) | Ole Schuett | dashboard: re-enable coverage-pdbg, remove old entries | ||
| 75a44a6 / 18565 (-42) | Ole Schuett | Fix coverage tests. | ||
| 52d741e / 18564 (-43) | Alfio Lazzaro | Remove specific CP2K functions from the DBCSR API | ||
| f0b2905 / 18563 (-44) | Ole Schuett | Fix conventions | ||
| 4b03f7d / 18562 (-45) | Ole Schuett | Fix aiida-cp2k test | ||
| 3219362 / 18561 (-46) | OK | correct: 3022 / 3022; 105min | Alfio Lazzaro | Remove unsed variable |
| 70635e4 / 18560 (-47) | Alfio Lazzaro | Fix bug due to misuse of MINLOC | ||
| a0dd7cb / 18559 (-48) | Ole Schuett | adjust tolerances | ||
| 77fec4f / 18558 (-49) | Ole Schuett | conventions: ignore realloc-lhs warnings | ||
| cd1d425 / 18557 (-50) | Ole Schuett | Workaround for uninitialized warning | ||
| 8d14e14 / 18556 (-51) | OK | correct: 3022 / 3022; 110min | Ole Schuett | toolchain: remove -Werror=realloc-lhs-all from optimized builds as with GCC 8 it requires -finline-matmul-limit=0 |
| c31529a / 18555 (-52) | Juerg Hutter | First step towards CP2K-SIRIUS interface Making PW DFT calculations available in CP2K (Mathieu Taillefumier and JGH) | ||
| bad037f / 18554 (-53) | Ole Schuett | toolchain: Update to GCC 8.2.0 | ||
| 394b4b2 / 18553 (-54) | Ole Schuett | adjust tolerances | ||
| dd58135 / 18552 (-55) | Jan Wilhelm | fix | ||
| 72fbda8 / 18551 (-56) | Ole Schuett | manual: Remove revision from subpages | ||
| 981d54f / 18550 (-57) | Ole Schuett | adjust tolerances | ||
| 3045542 / 18549 (-58) | Jan Wilhelm | k-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 (-59) | Ole Schuett | Dashboard: Add manual test. | ||
| e505045 / 18547 (-60) | Ole Schuett | Dashboard: Add Ubuntu test. | ||
| b5ace9a / 18546 (-61) | Ole Schuett | toolchain: assume system openblas is threaded, part 2 | ||
| 7f4f431 / 18545 (-62) | Ole Schuett | toolchain: assume system openblas is threaded | ||
| 40e9df6 / 18544 (-63) | Ole Schuett | docker: harmonize working dirs | ||
| 3f73782 / 18543 (-64) | Ole Schuett | docker: Update toolchain also in non-regtest tests. | ||
| 554fd37 / 18542 (-65) | OK | correct: 3020 / 3020; 116min | Ole Schuett | docker: Update toolchain before running tests. |
| 43469e9 / 18541 (-66) | Ole Schuett | do_regtest: Use normal copy when inside Docker | ||
| 1dd5d65 / 18540 (-67) | Ole Schuett | toolchain: Check age of lock file. | ||
| 4e6ab2b / 18539 (-68) | Ole Schuett | toolchain: Move package versions into install scripts. | ||
| 0ed3158 / 18538 (-69) | OK | correct: 3020 / 3020; 121min | Ole Schuett | toolchain: always link libint statically |
| cd4d240 / 18537 (-70) | Sergey Chulkov | Abort with a meaningful message in case of int_8 overflow during ERI's compression | ||
| 4213500 / 18536 (-71) | Ole Schuett | toolchain: remove static libxsmm kernels | ||
| 854c371 / 18535 (-72) | FAILED | correct: 3019 / 3020; wrong: 1; 108min | Iain Bethune | Enable all XC_GRID smoothing schemes for 2nd deriv calculations (polarisation, tddfpt) |
| 00707cf / 18534 (-73) | Alfio Lazzaro | Increase tol | ||
| 1e138dd / 18533 (-74) | Alfio Lazzaro | Revert address_kind to file_offset for MPI-file related functions | ||
| 2c4d43c / 18532 (-75) | OK | correct: 3020 / 3020; 105min | Matthias Krack | Consider the case that git is not installed |
| f7c98fa / 18531 (-76) | OK | correct: 3020 / 3020; 182min | Matthias Krack | Print info if git version is too old |
| e9c6d58 / 18530 (-77) | Matthias Krack | Add git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull) | ||
| cada0bb / 18529 (-78) | Iain Bethune | Turn off WF_INTERPOLATION to stabilise regtest in parallel | ||
| 676831f / 18528 (-79) | OK | correct: 3020 / 3020; 119min | Alfio Lazzaro | Exclude test wB97X-V is libxc is not available |
| 2e0f0ae / 18527 (-80) | OK | correct: 3020 / 3020; 112min | Juerg Hutter | Correct mixed up scaling parameters in wB97X-V functional |
| 8659334 / 18526 (-81) | FAILED | correct: 3017 / 3020; failed: 3; 189min | Juerg Hutter | Correct definition of wB97X-V functional in test (Yuezhi Mao) |
| 578fe21 / 18525 (-82) | OK | correct: 3020 / 3020; 141min | Matthias Krack | Update description |
| 6cbcb50 / 18524 (-83) | OK | correct: 3020 / 3020; 114min | Matthias Krack | Fix typos |
| a7379bb / 18523 (-84) | OK | correct: 3020 / 3020; 119min | Alfio Lazzaro | Restore QS/regtest-ot-1-vib test to be executed with multiple mpiranks |
| f6a52b3 / 18522 (-85) | OK | correct: 3020 / 3020; 109min | Iain Bethune | Remove Juqueen regtest, machine has been decommissioned... |
| 4f545e6 / 18521 (-86) | Alfio Lazzaro | restrict test to run in sequential only | ||
| 7febd4a / 18520 (-87) | OK | correct: 3020 / 3020; 105min | Alfio Lazzaro | Update tests and references to get stable results when multiple >2 ranks are used (thanks to Marcella I.) |
| d97a567 / 18519 (-88) | Marcella Mauri-Iannuzzi | debug statement removed | ||
| 5332106 / 18518 (-89) | Alfio Lazzaro | Restrict QS/regtest-ot-1-vib to nranks<4 | ||
| 0cb4207 / 18517 (-90) | Alfio Lazzaro | Add unit in Write | ||
| de63139 / 18516 (-91) | FAILED | correct: 3018 / 3020; wrong: 2; 95min | Ole Schuett | toolchain: various small fixes |
| 15a5f35 / 18515 (-92) | FAILED | correct: 3018 / 3020; wrong: 2; 101min | Marcella Mauri-Iannuzzi | Regtests for the extension to the XAS code, by Axel Erbing. |
| 282deac / 18514 (-93) | Marcella Mauri-Iannuzzi | Extension 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 (-94) | Matthias Krack | Suppress useless output | ||
| 71f7336 / 18512 (-95) | OK | correct: 3018 / 3018; 103min | Alfio Lazzaro | More tol tuning |
| b5d1838 / 18511 (-96) | FAILED | correct: 2643 / 3018; failed: 1; 136min | Alfio Lazzaro | One more tol tuning |
| 65d78a7 / 18510 (-97) | Matthias Krack | Add reset file | ||
| bf943b4 / 18509 (-98) | Alfio Lazzaro | Fix divisions by zero | ||
| 11cd3a3 / 18508 (-99) | Matthias Krack | Drop -static flag to enable leak checking again |
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Page last updated: 2018-09-21T10:15:25