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| Commit | Status | Summary | Author | Commit Message |
|---|---|---|---|---|
| cbdecb8 / 18394 (0) | OK | correct: 2938 / 2938; 16min | H. Bani-Hashemian | csr matrices in terms of pao basis. |
| b8e139c / 18393 (-1) | OK | correct: 2938 / 2938; 16min | Vladimir Rybkin | RESP charges with MP2 |
| 6ec9c3f / 18392 (-2) | Ole Schuett | Update Iain's email | ||
| 88940f6 / 18391 (-3) | OK | correct: 2938 / 2938; 16min | Alfio Lazzaro | update ref for CCE tests |
| 3017536 / 18390 (-4) | Ole Schuett | Dashboard: One more notification fix | ||
| eba01ef / 18389 (-5) | Ole Schuett | Dashboard: Fix notifications | ||
| 49ef875 / 18388 (-6) | Ole Schuett | Dashboard: Ensure reports have any commit info | ||
| d1189ee / 18387 (-7) | Ole Schuett | Dashboard: Tidy up formatting | ||
| 02931fb / 18386 (-8) | Ole Schuett | Dashboard: Fix parsing of git sha | ||
| b06c8cb / 18385 (-9) | Ole Schuett | infra: speedup test by precomputing during docker build | ||
| 5ebf8ac / 18384 (-10) | OK | correct: 2938 / 2938; 16min | Nico Holmberg | Input: Fix generation of HTML |
| 63b47de / 18383 (-11) | OK | correct: 2938 / 2938; 16min | Ole Schuett | Dashboard: Fix decoding issues |
| feacb01 / 18382 (-12) | Ole Schuett | Dashboard: Add git support | ||
| d62ec62 / 18381 (-13) | OK | correct: 2938 / 2938; 16min | Matthias Krack | Add new keyword for occupation control with DFT+U |
| 34da686 / 18380 (-14) | OK | correct: 2938 / 2938; 16min | Alfio Lazzaro | Remove old description of dbcsr_testing.py |
| 1b9f704 / 18379 (-15) | Alfio Lazzaro | Fix Makefile problem for .f90 files | ||
| cbf6ea7 / 18378 (-16) | Vladimir Rybkin | update test in embedding | ||
| 728bdfa / 18377 (-17) | Vladimir Rybkin | fix embedding with valgrind | ||
| 2033fc8 / 18376 (-18) | OK | correct: 2938 / 2938; 16min | Vladimir Rybkin | one more test corrected |
| 40329a5 / 18375 (-19) | Vladimir Rybkin | correct embed tests | ||
| be352e3 / 18374 (-20) | Vladimir Rybkin | prettify | ||
| ad03f3c / 18373 (-21) | Vladimir Rybkin | conventions | ||
| b19446f / 18372 (-22) | Vladimir Rybkin | added more optimizers to embedding and reset the tests | ||
| af5737a / 18371 (-23) | OK | correct: 2936 / 2936; 16min | Ole Schuett | fix |
| 996d3ef / 18370 (-24) | Ole Schuett | fprettify: Python 2.7 compatibility | ||
| 1a80cd2 / 18369 (-25) | Ole Schuett | infra: add python tests | ||
| 10b7e5b / 18368 (-26) | OK | correct: 2936 / 2936; 16min | Ole Schuett | Remove weird whitespaces |
| 43d80bd / 18367 (-27) | OK | correct: 2936 / 2936; 16min | Matthias Krack | Add set of P100 CUDA kernels |
| e3fa826 / 18366 (-28) | Nico Holmberg | CDFT: Move settings of CDFT only optimizers to a new type. Fix behavior of scheme that handles when an existing Jacobian matrix is reused. Make Jacobian step size a vector. Fix MD simulation crash with multiple constraints. Add new tests for fixed features. | ||
| 4714fdf / 18365 (-29) | OK | correct: 2931 / 2931; 16min | Alfio Lazzaro | allow compilation Intel+CUDA, adding LDFLAGS_C for .cu files |
| faf021e / 18364 (-30) | OK | correct: 2931 / 2931; 16min | Alfio Lazzaro | protect tests from running with 3 ranks |
| 9bdd64c / 18363 (-31) | Iain Bethune | Resolve several issues identified by the NAG compiler (Fixes issue #52) | ||
| 8f1fe41 / 18362 (-32) | OK | correct: 2937 / 2937; 16min | Samuel Andermatt | energy windows: allow filtering |
| 7364ad8 / 18361 (-33) | OK | correct: 2937 / 2937; 16min | Alfio Lazzaro | DBCSR: fix bug when memory pool is used |
| 7f90cf4 / 18360 (-34) | H. Bani-Hashemian | write an adjacency (interaction) matrix. | ||
| 81bff78 / 18359 (-35) | Iain Bethune | Tolerance tweak | ||
| c09b9e0 / 18358 (-36) | H. Bani-Hashemian | fix keyword check. | ||
| 1e9ef10 / 18357 (-37) | H. Bani-Hashemian | csr binary write. | ||
| 28a0bfc / 18356 (-38) | Alfio Lazzaro | introduce a maxbuildtasks for compilation (default = maxtasks) | ||
| c3576a9 / 18355 (-39) | OK | correct: 2937 / 2937; 16min | Patrick Seewald | fixed (old) prettify bug, leading to mistakenly removed USE (commit r18352) |
| 98310e0 / 18354 (-40) | Tiziano Mueller | conventions: suppress warnings for GOTO in libcp2k | ||
| 0485b68 / 18353 (-41) | Tiziano Mueller | libcp2k: use a 'long int' for buffer sizes | ||
| f264228 / 18352 (-42) | Tiziano Mueller | libcp2k: add missing USE, mistakenly stripped by 'make pretty' | ||
| 9fd3c7f / 18351 (-43) | Matthias Krack | Apply maxtasks to compilation step | ||
| 1471a47 / 18350 (-44) | Tiziano Mueller | libcp2k: add Active Space functions | ||
| cfd71c2 / 18349 (-45) | Iain Bethune | IBM compiler should treat CP2K code as F2003 | ||
| 0e6f5c7 / 18348 (-46) | OK | correct: 2937 / 2937; 16min | Iain Bethune | Rename EPCC intel regtesters in the dashboard |
| eedfdb7 / 18347 (-47) | OK | correct: 2937 / 2937; 15min | Alfio Lazzaro | New update of the Linux-Intel for MPI |
| 3030209 / 18346 (-48) | Alfio Lazzaro | change arch files for Linux to use Intel compiler directly | ||
| 491bbbd / 18345 (-49) | Alfio Lazzaro | change arch files for Linux to use GCC compiler directly | ||
| ee92d3c / 18344 (-50) | Tiziano Mueller | qs_a_s_types: fix order of doxygen note | ||
| aa827a2 / 18343 (-51) | Tiziano Mueller | qs_a_s_methods/types: fix MPI hang and invalid access | ||
| b8726f7 / 18342 (-52) | Tiziano Mueller | qs_a_s_methods/types: fix forgotten doxification | ||
| 9a920e1 / 18341 (-53) | OK | correct: 2937 / 2937; 16min | Ole Schuett | Update email in addressbook.dat |
| 375dd11 / 18340 (-54) | Ole Schuett | Remove empty line from addressbook.dat | ||
| 6d7d12e / 18339 (-55) | Ole Schuett | Add Tiziano to addressbook.dat | ||
| 4e2a84f / 18338 (-56) | Tiziano Mueller | qs_a_s_methods: use nested-index functions from qs_a_s_types instead | ||
| 84138d1 / 18337 (-57) | Tiziano Mueller | qs_active_space: factor out "ERI foreach" | ||
| c183759 / 18336 (-58) | Patrick Seewald | Updating fypp to version 2.1.1 | ||
| dc5342d / 18335 (-59) | Patrick Seewald | forgot to remove old file of prettify | ||
| 1d1c39a / 18334 (-60) | Patrick Seewald | Include fprettify v0.3.2 into CP2K. | ||
| dde9c68 / 18333 (-61) | Alfio Lazzaro | Activate pretty for .f90 files | ||
| eed1e13 / 18332 (-62) | Samuel Andermatt | fix integer overflow for large, very sparse matrices on few ranks | ||
| 21dd556 / 18331 (-63) | OK | correct: 2937 / 2937; 16min | Alfio Lazzaro | DBCSR: rename hash table files |
| cc0a542 / 18330 (-64) | Tiziano Mueller | BASIS_pob-TZVP: fix misplaced 0 | ||
| 930b744 / 18329 (-65) | Alfio Lazzaro | DOXIFY included files | ||
| 266f600 / 18328 (-66) | Patrick Seewald | fix prettify bug | ||
| d9026ab / 18327 (-67) | Tiziano Mueller | libcp2k: document which kind of MPI comm is needed | ||
| 114ba9e / 18326 (-68) | OK | correct: 2937 / 2937; 16min | Tiziano Mueller | BASIS_MOLOPT_UCL: add aliases with valence-electron count |
| 2523d58 / 18325 (-69) | Alfio Lazzaro | add Intel regtest on Swan | ||
| d37d6a1 / 18324 (-70) | Tiziano Mueller | kpoint_methods: be more specific in abort messages | ||
| 48587a3 / 18323 (-71) | Tiziano Mueller | libcp2k: target string does not have to be larger than n+1 | ||
| 3b4d6d4 / 18322 (-72) | Tiziano Mueller | libcp2k.h: fix function definition for get_result | ||
| b9c83cf / 18321 (-73) | Alfio Lazzaro | Fix clear0 for densification on GPU | ||
| 467362c / 18320 (-74) | Alfio Lazzaro | more arch files cleanup | ||
| a614abc / 18319 (-75) | OK | correct: 2937 / 2937; 16min | Alfio Lazzaro | Update Intel arch files popt and psmp |
| 5ff0150 / 18318 (-76) | OK | correct: 2937 / 2937; 16min | Alfio Lazzaro | Update Intel arch files |
| 0804320 / 18317 (-77) | Alfio Lazzaro | remove some old arch files for Cray systems | ||
| 0d5967e / 18316 (-78) | OK | correct: 2937 / 2937; 16min | Juerg Hutter | doxify: use \return for return values (Tiziano Mueller) |
| e04a8f9 / 18315 (-79) | OK | correct: 2937 / 2937; 16min | Alfio Lazzaro | Add new arch file for CCE |
| 3ec6223 / 18314 (-80) | Alfio Lazzaro | Update arch file for CCE | ||
| 0c16620 / 18313 (-81) | Alfio Lazzaro | Update arch files for CCE | ||
| 03757a4 / 18312 (-82) | Alfio Lazzaro | Fix typo in the CCE report directory name | ||
| 03cfef4 / 18311 (-83) | Alfio Lazzaro | Add CCE regtest to dashboard | ||
| f9222f9 / 18310 (-84) | Alfio Lazzaro | Update target toolsversion toolversions for CCE and XLF compilers | ||
| 27b9995 / 18309 (-85) | Alfio Lazzaro | Use all available cores for compilation; introducing -svnrev flag | ||
| 5e020df / 18308 (-86) | Juerg Hutter | Add some comments | ||
| 545aec8 / 18307 (-87) | Ole Schuett | cp2k_shell: Increase version to indicate changed libxc input | ||
| 9fca470 / 18306 (-88) | Ole Schuett | libxc: Allow only one functional per input section | ||
| c5f88a6 / 18305 (-89) | Ole Schuett | Add missing TEST_FILES_RESET files | ||
| 6046911 / 18304 (-90) | OK | correct: 2937 / 2937; 16min | Juerg Hutter | Reduce max derviatve of Ylm needed. |
| f8fc007 / 18303 (-91) | Juerg Hutter | Make dummy routine dcy_lm standard compatible | ||
| 142c17e / 18302 (-92) | Juerg Hutter | Update derivatives of spherical harmonics: corrects GAPW meta functional error (1 regtest) | ||
| 8718999 / 18301 (-93) | Nico Holmberg | CDFT: Move auxiliary routines to separate module | ||
| 3994ddc / 18300 (-94) | OK | correct: 2937 / 2937; 16min | Sergey Chulkov | Initial Maximum Overlap Method |
| 88fe6ee / 18299 (-95) | Alfio Lazzaro | fix warnings from CCE compiler | ||
| 7f1bd35 / 18298 (-96) | Nico Holmberg | Vibrational analysis: Fix molden file parser | ||
| a00c23c / 18297 (-97) | Nico Holmberg | Vibrational analysis: Add Atoms section to molden output | ||
| e034b5a / 18296 (-98) | OK | correct: 2937 / 2937; 16min | Harald Forbert | adjusting accuracy and default parameters [Fabien Brieuc] |
| 1c73236 / 18295 (-99) | OK | correct: 2937 / 2937; 16min | Dorothea Golze | XAS: enable excitation for beta spin channel |
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Page last updated: 2018-04-24T19:55:25