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CommitStatusSummaryAuthorCommit Message
b8e139c / 18393 (0)OKaiida-cp2k commit 1361e23 works fine.Vladimir RybkinRESP charges with MP2
6ec9c3f / 18392 (-1)Ole SchuettUpdate Iain's email
88940f6 / 18391 (-2)OKaiida-cp2k commit 1361e23 works fine.Alfio Lazzaroupdate ref for CCE tests
3017536 / 18390 (-3)Ole SchuettDashboard: One more notification fix
eba01ef / 18389 (-4)Ole SchuettDashboard: Fix notifications
49ef875 / 18388 (-5)OKaiida-cp2k commit 1361e23 works fine.Ole SchuettDashboard: Ensure reports have any commit info
d1189ee / 18387 (-6)Ole SchuettDashboard: Tidy up formatting
02931fb / 18386 (-7)Ole SchuettDashboard: Fix parsing of git sha
b06c8cb / 18385 (-8)Ole Schuettinfra: speedup test by precomputing during docker build
5ebf8ac / 18384 (-9)OKaiida-cp2k commit 1361e23 works fine.Nico HolmbergInput: Fix generation of HTML
63b47de / 18383 (-10)OKaiida-cp2k commit 1361e23 works fine.Ole SchuettDashboard: Fix decoding issues
feacb01 / 18382 (-11)Ole SchuettDashboard: Add git support
d62ec62 / 18381 (-12)OKaiida-cp2k commit 1361e23 works fine.Matthias KrackAdd new keyword for occupation control with DFT+U
34da686 / 18380 (-13)OKaiida-cp2k commit 1361e23 works fine.Alfio LazzaroRemove old description of
1b9f704 / 18379 (-14)Alfio LazzaroFix Makefile problem for .f90 files
cbf6ea7 / 18378 (-15)Vladimir Rybkinupdate test in embedding
728bdfa / 18377 (-16)Vladimir Rybkinfix embedding with valgrind
2033fc8 / 18376 (-17)OKaiida-cp2k commit 1361e23 works fine.Vladimir Rybkinone more test corrected
40329a5 / 18375 (-18)Vladimir Rybkincorrect embed tests
be352e3 / 18374 (-19)Vladimir Rybkinprettify
ad03f3c / 18373 (-20)Vladimir Rybkinconventions
b19446f / 18372 (-21)Vladimir Rybkinadded more optimizers to embedding and reset the tests
af5737a / 18371 (-22)OKaiida-cp2k commit 1361e23 works fine.Ole Schuettfix
996d3ef / 18370 (-23)Ole Schuettfprettify: Python 2.7 compatibility
1a80cd2 / 18369 (-24)Ole Schuettinfra: add python tests
10b7e5b / 18368 (-25)OKaiida-cp2k commit 1361e23 works fine.Ole SchuettRemove weird whitespaces
43d80bd / 18367 (-26)OKaiida-cp2k commit b89d13d works fine.Matthias KrackAdd set of P100 CUDA kernels
e3fa826 / 18366 (-27)Nico 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 (-28)OKaiida-cp2k commit b89d13d works fine.Alfio Lazzaroallow compilation Intel+CUDA, adding LDFLAGS_C for .cu files
faf021e / 18364 (-29)OKaiida-cp2k commit b89d13d works fine.Alfio Lazzaroprotect tests from running with 3 ranks
9bdd64c / 18363 (-30)Iain BethuneResolve several issues identified by the NAG compiler (Fixes issue #52)
8f1fe41 / 18362 (-31)OKaiida-cp2k commit b89d13d works fine.Samuel Andermattenergy windows: allow filtering
7364ad8 / 18361 (-32)OKaiida-cp2k commit 0806dc4 works fine.Alfio LazzaroDBCSR: fix bug when memory pool is used
7f90cf4 / 18360 (-33)H. Bani-Hashemianwrite an adjacency (interaction) matrix.
81bff78 / 18359 (-34)Iain BethuneTolerance tweak
c09b9e0 / 18358 (-35)H. Bani-Hashemianfix keyword check.
1e9ef10 / 18357 (-36)H. Bani-Hashemiancsr binary write.
28a0bfc / 18356 (-37)Alfio Lazzarointroduce a maxbuildtasks for compilation (default = maxtasks)
c3576a9 / 18355 (-38)OKaiida-cp2k commit 0806dc4 works fine.Patrick Seewaldfixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
98310e0 / 18354 (-39)Tiziano Muellerconventions: suppress warnings for GOTO in libcp2k
0485b68 / 18353 (-40)Tiziano Muellerlibcp2k: use a 'long int' for buffer sizes
f264228 / 18352 (-41)Tiziano Muellerlibcp2k: add missing USE, mistakenly stripped by 'make pretty'
9fd3c7f / 18351 (-42)Matthias KrackApply maxtasks to compilation step
1471a47 / 18350 (-43)Tiziano Muellerlibcp2k: add Active Space functions
cfd71c2 / 18349 (-44)Iain BethuneIBM compiler should treat CP2K code as F2003
0e6f5c7 / 18348 (-45)OKaiida-cp2k commit c909360 works fine.Iain BethuneRename EPCC intel regtesters in the dashboard
eedfdb7 / 18347 (-46)OKaiida-cp2k commit c0f5e7c works fine.Alfio LazzaroNew update of the Linux-Intel for MPI
3030209 / 18346 (-47)Alfio Lazzarochange arch files for Linux to use Intel compiler directly
491bbbd / 18345 (-48)Alfio Lazzarochange arch files for Linux to use GCC compiler directly
ee92d3c / 18344 (-49)Tiziano Muellerqs_a_s_types: fix order of doxygen note
aa827a2 / 18343 (-50)Tiziano Muellerqs_a_s_methods/types: fix MPI hang and invalid access
b8726f7 / 18342 (-51)Tiziano Muellerqs_a_s_methods/types: fix forgotten doxification
9a920e1 / 18341 (-52)Ole SchuettUpdate email in addressbook.dat
375dd11 / 18340 (-53)Ole SchuettRemove empty line from addressbook.dat
6d7d12e / 18339 (-54)Ole SchuettAdd Tiziano to addressbook.dat
4e2a84f / 18338 (-55)Tiziano Muellerqs_a_s_methods: use nested-index functions from qs_a_s_types instead
84138d1 / 18337 (-56)Tiziano Muellerqs_active_space: factor out "ERI foreach"
c183759 / 18336 (-57)Patrick SeewaldUpdating fypp to version 2.1.1
dc5342d / 18335 (-58)Patrick Seewaldforgot to remove old file of prettify
1d1c39a / 18334 (-59)Patrick SeewaldInclude fprettify v0.3.2 into CP2K.
dde9c68 / 18333 (-60)Alfio LazzaroActivate pretty for .f90 files
eed1e13 / 18332 (-61)Samuel Andermattfix integer overflow for large, very sparse matrices on few ranks
21dd556 / 18331 (-62)OKaiida-cp2k commit c0f5e7c works fine.Alfio LazzaroDBCSR: rename hash table files
cc0a542 / 18330 (-63)Tiziano MuellerBASIS_pob-TZVP: fix misplaced 0
930b744 / 18329 (-64)Alfio LazzaroDOXIFY included files
266f600 / 18328 (-65)Patrick Seewaldfix prettify bug
d9026ab / 18327 (-66)Tiziano Muellerlibcp2k: document which kind of MPI comm is needed
114ba9e / 18326 (-67)OKaiida-cp2k commit a48a648 works fine.Tiziano MuellerBASIS_MOLOPT_UCL: add aliases with valence-electron count
2523d58 / 18325 (-68)Alfio Lazzaroadd Intel regtest on Swan
d37d6a1 / 18324 (-69)Tiziano Muellerkpoint_methods: be more specific in abort messages
48587a3 / 18323 (-70)Tiziano Muellerlibcp2k: target string does not have to be larger than n+1
3b4d6d4 / 18322 (-71)Tiziano Muellerlibcp2k.h: fix function definition for get_result
b9c83cf / 18321 (-72)Alfio LazzaroFix clear0 for densification on GPU
467362c / 18320 (-73)Alfio Lazzaromore arch files cleanup
a614abc / 18319 (-74)OKaiida-cp2k commit a48a648 works fine.Alfio LazzaroUpdate Intel arch files popt and psmp
5ff0150 / 18318 (-75)OKaiida-cp2k commit 6180839 works fine.Alfio LazzaroUpdate Intel arch files
0804320 / 18317 (-76)Alfio Lazzaroremove some old arch files for Cray systems
0d5967e / 18316 (-77)OKaiida-cp2k commit 6180839 works fine.Juerg Hutterdoxify: use \return for return values (Tiziano Mueller)
e04a8f9 / 18315 (-78)OKaiida-cp2k commit 6180839 works fine.Alfio LazzaroAdd new arch file for CCE
3ec6223 / 18314 (-79)Alfio LazzaroUpdate arch file for CCE
0c16620 / 18313 (-80)Alfio LazzaroUpdate arch files for CCE
03757a4 / 18312 (-81)Alfio LazzaroFix typo in the CCE report directory name
03cfef4 / 18311 (-82)Alfio LazzaroAdd CCE regtest to dashboard
f9222f9 / 18310 (-83)Alfio LazzaroUpdate target toolsversion toolversions for CCE and XLF compilers
27b9995 / 18309 (-84)Alfio LazzaroUse all available cores for compilation; introducing -svnrev flag
5e020df / 18308 (-85)Juerg HutterAdd some comments
545aec8 / 18307 (-86)Ole Schuettcp2k_shell: Increase version to indicate changed libxc input
9fca470 / 18306 (-87)Ole Schuettlibxc: Allow only one functional per input section
c5f88a6 / 18305 (-88)Ole SchuettAdd missing TEST_FILES_RESET files
6046911 / 18304 (-89)OKaiida-cp2k commit 6180839 works fine.Juerg HutterReduce max derviatve of Ylm needed.
f8fc007 / 18303 (-90)Juerg HutterMake dummy routine dcy_lm standard compatible
142c17e / 18302 (-91)Juerg HutterUpdate derivatives of spherical harmonics: corrects GAPW meta functional error (1 regtest)
8718999 / 18301 (-92)Nico HolmbergCDFT: Move auxiliary routines to separate module
3994ddc / 18300 (-93)Sergey ChulkovInitial Maximum Overlap Method
88fe6ee / 18299 (-94)Alfio Lazzarofix warnings from CCE compiler
7f1bd35 / 18298 (-95)Nico HolmbergVibrational analysis: Fix molden file parser
a00c23c / 18297 (-96)Nico HolmbergVibrational analysis: Add Atoms section to molden output
e034b5a / 18296 (-97)Harald Forbertadjusting accuracy and default parameters [Fabien Brieuc]
1c73236 / 18295 (-98)Dorothea GolzeXAS: enable excitation for beta spin channel
c74589c / 18294 (-99)Juerg Hutterglobal_types: drop unused id_nr and the global last_globenv_id (Tiziano Mueller)

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Page last updated: 2018-04-24T03:35:32