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CommitStatusSummaryAuthorCommit Message
cbdecb8 / 18394 (0)OKcorrect: 3055 / 3055; 9minH. Bani-Hashemiancsr matrices in terms of pao basis.
b8e139c / 18393 (-1)OKcorrect: 3055 / 3055; 8minVladimir RybkinRESP charges with MP2
6ec9c3f / 18392 (-2)OKcorrect: 3055 / 3055; 8minOle SchuettUpdate Iain's email
88940f6 / 18391 (-3)OKcorrect: 3055 / 3055; 8minAlfio Lazzaroupdate ref for CCE tests
3017536 / 18390 (-4)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: One more notification fix
eba01ef / 18389 (-5)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: Fix notifications
49ef875 / 18388 (-6)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: Ensure reports have any commit info
d1189ee / 18387 (-7)Ole SchuettDashboard: Tidy up formatting
02931fb / 18386 (-8)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: Fix parsing of git sha
b06c8cb / 18385 (-9)OKcorrect: 3055 / 3055; 8minOle Schuettinfra: speedup test by precomputing during docker build
5ebf8ac / 18384 (-10)OKcorrect: 3055 / 3055; 8minNico HolmbergInput: Fix generation of HTML
63b47de / 18383 (-11)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: Fix decoding issues
feacb01 / 18382 (-12)OKcorrect: 3055 / 3055; 8minOle SchuettDashboard: Add git support
d62ec62 / 18381 (-13)OKcorrect: 3055 / 3055; 10minMatthias KrackAdd new keyword for occupation control with DFT+U
34da686 / 18380 (-14)OKcorrect: 3055 / 3055; 8minAlfio LazzaroRemove old description of dbcsr_testing.py
1b9f704 / 18379 (-15)OKcorrect: 3055 / 3055; 8minAlfio LazzaroFix Makefile problem for .f90 files
cbf6ea7 / 18378 (-16)OKcorrect: 3055 / 3055; 8minVladimir Rybkinupdate test in embedding
728bdfa / 18377 (-17)OKcorrect: 3055 / 3055; 8minVladimir Rybkinfix embedding with valgrind
2033fc8 / 18376 (-18)OKcorrect: 3055 / 3055; 10minVladimir Rybkinone more test corrected
40329a5 / 18375 (-19)Vladimir Rybkincorrect embed tests
be352e3 / 18374 (-20)Vladimir Rybkinprettify
ad03f3c / 18373 (-21)Vladimir Rybkinconventions
b19446f / 18372 (-22)Vladimir Rybkinadded more optimizers to embedding and reset the tests
af5737a / 18371 (-23)OKcorrect: 3053 / 3053; 8minOle Schuettfix
996d3ef / 18370 (-24)OKcorrect: 3053 / 3053; 9minOle Schuettfprettify: Python 2.7 compatibility
1a80cd2 / 18369 (-25)Ole Schuettinfra: add python tests
10b7e5b / 18368 (-26)OKcorrect: 3053 / 3053; 18minOle SchuettRemove weird whitespaces
43d80bd / 18367 (-27)OKcorrect: 3053 / 3053; 19minMatthias KrackAdd set of P100 CUDA kernels
e3fa826 / 18366 (-28)OKcorrect: 3053 / 3053; 14minNico HolmbergCDFT: 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)OKcorrect: 3048 / 3048; 8minAlfio Lazzaroallow compilation Intel+CUDA, adding LDFLAGS_C for .cu files
faf021e / 18364 (-30)OKcorrect: 3048 / 3048; 9minAlfio Lazzaroprotect tests from running with 3 ranks
9bdd64c / 18363 (-31)OKcorrect: 3048 / 3048; 14minIain BethuneResolve several issues identified by the NAG compiler (Fixes issue #52)
8f1fe41 / 18362 (-32)OKcorrect: 3048 / 3048; 19minSamuel Andermattenergy windows: allow filtering
7364ad8 / 18361 (-33)OKcorrect: 3048 / 3048; 16minAlfio LazzaroDBCSR: fix bug when memory pool is used
7f90cf4 / 18360 (-34)OKcorrect: 3048 / 3048; 8minH. Bani-Hashemianwrite an adjacency (interaction) matrix.
81bff78 / 18359 (-35)OKcorrect: 3048 / 3048; 8minIain BethuneTolerance tweak
c09b9e0 / 18358 (-36)H. Bani-Hashemianfix keyword check.
1e9ef10 / 18357 (-37)H. Bani-Hashemiancsr binary write.
28a0bfc / 18356 (-38)OKcorrect: 3048 / 3048; 8minAlfio Lazzarointroduce a maxbuildtasks for compilation (default = maxtasks)
c3576a9 / 18355 (-39)OKcorrect: 3048 / 3048; 8minPatrick Seewaldfixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
98310e0 / 18354 (-40)OKcorrect: 3048 / 3048; 8minTiziano Muellerconventions: suppress warnings for GOTO in libcp2k
0485b68 / 18353 (-41)OKcorrect: 3048 / 3048; 8minTiziano Muellerlibcp2k: use a 'long int' for buffer sizes
f264228 / 18352 (-42)Tiziano Muellerlibcp2k: add missing USE, mistakenly stripped by 'make pretty'
9fd3c7f / 18351 (-43)FAILEDCompilation failed.Matthias KrackApply maxtasks to compilation step
1471a47 / 18350 (-44)FAILEDCompilation failed.Tiziano Muellerlibcp2k: add Active Space functions
cfd71c2 / 18349 (-45)OKcorrect: 3048 / 3048; 8minIain BethuneIBM compiler should treat CP2K code as F2003
0e6f5c7 / 18348 (-46)OKcorrect: 3048 / 3048; 8minIain BethuneRename EPCC intel regtesters in the dashboard
eedfdb7 / 18347 (-47)OKcorrect: 3048 / 3048; 8minAlfio LazzaroNew update of the Linux-Intel for MPI
3030209 / 18346 (-48)Alfio Lazzarochange arch files for Linux to use Intel compiler directly
491bbbd / 18345 (-49)Alfio Lazzarochange arch files for Linux to use GCC compiler directly
ee92d3c / 18344 (-50)OKcorrect: 3048 / 3048; 10minTiziano Muellerqs_a_s_types: fix order of doxygen note
aa827a2 / 18343 (-51)Tiziano Muellerqs_a_s_methods/types: fix MPI hang and invalid access
b8726f7 / 18342 (-52)FAILEDcorrect: 3046 / 3048; failed: 2; 28minTiziano Muellerqs_a_s_methods/types: fix forgotten doxification
9a920e1 / 18341 (-53)FAILEDcorrect: 3046 / 3048; failed: 2; 28minOle SchuettUpdate email in addressbook.dat
375dd11 / 18340 (-54)Ole SchuettRemove empty line from addressbook.dat
6d7d12e / 18339 (-55)Ole SchuettAdd Tiziano to addressbook.dat
4e2a84f / 18338 (-56)FAILEDcorrect: 3046 / 3048; failed: 2; 30minTiziano Muellerqs_a_s_methods: use nested-index functions from qs_a_s_types instead
84138d1 / 18337 (-57)Tiziano Muellerqs_active_space: factor out "ERI foreach"
c183759 / 18336 (-58)OKcorrect: 3048 / 3048; 8minPatrick SeewaldUpdating fypp to version 2.1.1
dc5342d / 18335 (-59)Patrick Seewaldforgot to remove old file of prettify
1d1c39a / 18334 (-60)OKcorrect: 3048 / 3048; 9minPatrick SeewaldInclude fprettify v0.3.2 into CP2K.
dde9c68 / 18333 (-61)OKcorrect: 3048 / 3048; 8minAlfio LazzaroActivate pretty for .f90 files
eed1e13 / 18332 (-62)OKcorrect: 3048 / 3048; 8minSamuel Andermattfix integer overflow for large, very sparse matrices on few ranks
21dd556 / 18331 (-63)OKcorrect: 3048 / 3048; 8minAlfio LazzaroDBCSR: rename hash table files
cc0a542 / 18330 (-64)OKcorrect: 3048 / 3048; 8minTiziano MuellerBASIS_pob-TZVP: fix misplaced 0
930b744 / 18329 (-65)OKcorrect: 3048 / 3048; 8minAlfio LazzaroDOXIFY included files
266f600 / 18328 (-66)OKcorrect: 3048 / 3048; 8minPatrick Seewaldfix prettify bug
d9026ab / 18327 (-67)OKcorrect: 3048 / 3048; 8minTiziano Muellerlibcp2k: document which kind of MPI comm is needed
114ba9e / 18326 (-68)OKcorrect: 3048 / 3048; 8minTiziano MuellerBASIS_MOLOPT_UCL: add aliases with valence-electron count
2523d58 / 18325 (-69)Alfio Lazzaroadd Intel regtest on Swan
d37d6a1 / 18324 (-70)OKcorrect: 3048 / 3048; 8minTiziano Muellerkpoint_methods: be more specific in abort messages
48587a3 / 18323 (-71)Tiziano Muellerlibcp2k: target string does not have to be larger than n+1
3b4d6d4 / 18322 (-72)OKcorrect: 3048 / 3048; 8minTiziano Muellerlibcp2k.h: fix function definition for get_result
b9c83cf / 18321 (-73)OKcorrect: 3048 / 3048; 8minAlfio LazzaroFix clear0 for densification on GPU
467362c / 18320 (-74)OKcorrect: 3048 / 3048; 8minAlfio Lazzaromore arch files cleanup
a614abc / 18319 (-75)OKcorrect: 3048 / 3048; 8minAlfio LazzaroUpdate Intel arch files popt and psmp
5ff0150 / 18318 (-76)OKcorrect: 3048 / 3048; 12minAlfio LazzaroUpdate Intel arch files
0804320 / 18317 (-77)OKcorrect: 3048 / 3048; 8minAlfio Lazzaroremove some old arch files for Cray systems
0d5967e / 18316 (-78)OKcorrect: 3048 / 3048; 9minJuerg Hutterdoxify: use \return for return values (Tiziano Mueller)
e04a8f9 / 18315 (-79)OKcorrect: 3048 / 3048; 8minAlfio LazzaroAdd new arch file for CCE
3ec6223 / 18314 (-80)Alfio LazzaroUpdate arch file for CCE
0c16620 / 18313 (-81)Alfio LazzaroUpdate arch files for CCE
03757a4 / 18312 (-82)OKcorrect: 3048 / 3048; 8minAlfio LazzaroFix typo in the CCE report directory name
03cfef4 / 18311 (-83)Alfio LazzaroAdd CCE regtest to dashboard
f9222f9 / 18310 (-84)OKcorrect: 3048 / 3048; 9minAlfio LazzaroUpdate target toolsversion toolversions for CCE and XLF compilers
27b9995 / 18309 (-85)Alfio LazzaroUse all available cores for compilation; introducing -svnrev flag
5e020df / 18308 (-86)OKcorrect: 3048 / 3048; 8minJuerg HutterAdd some comments
545aec8 / 18307 (-87)OKcorrect: 3048 / 3048; 8minOle Schuettcp2k_shell: Increase version to indicate changed libxc input
9fca470 / 18306 (-88)Ole Schuettlibxc: Allow only one functional per input section
c5f88a6 / 18305 (-89)Ole SchuettAdd missing TEST_FILES_RESET files
6046911 / 18304 (-90)OKcorrect: 3048 / 3048; 8minJuerg HutterReduce max derviatve of Ylm needed.
f8fc007 / 18303 (-91)OKcorrect: 3048 / 3048; 8minJuerg HutterMake dummy routine dcy_lm standard compatible
142c17e / 18302 (-92)OKcorrect: 3048 / 3048; 10minJuerg HutterUpdate derivatives of spherical harmonics: corrects GAPW meta functional error (1 regtest)
8718999 / 18301 (-93)OKcorrect: 3048 / 3048; 8minNico HolmbergCDFT: Move auxiliary routines to separate module
3994ddc / 18300 (-94)OKcorrect: 3048 / 3048; 10minSergey ChulkovInitial Maximum Overlap Method
88fe6ee / 18299 (-95)OKcorrect: 3048 / 3048; 9minAlfio Lazzarofix warnings from CCE compiler
7f1bd35 / 18298 (-96)OKcorrect: 3048 / 3048; 8minNico HolmbergVibrational analysis: Fix molden file parser
a00c23c / 18297 (-97)FAILEDcorrect: 3045 / 3048; failed: 3; 8minNico HolmbergVibrational analysis: Add Atoms section to molden output
e034b5a / 18296 (-98)OKcorrect: 3048 / 3048; 8minHarald Forbertadjusting accuracy and default parameters [Fabien Brieuc]
1c73236 / 18295 (-99)OKcorrect: 3048 / 3048; 10minDorothea GolzeXAS: enable excitation for beta spin channel

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Page last updated: 2018-04-24T09:01:22