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CommitStatusSummaryAuthorCommit Message
cf50b84 / 18423 (0)Iain BethuneUpdate reference values to account for previous fix
c210a60 / 18422 (-1)Iain BethuneBugfix (Vittorio Zecca, #53)
03c83de / 18421 (-2)Samuel Andermattmake handling of steps/max_steps consistent between rtp and MD
d42503a / 18420 (-3)Juerg HutterAtom pseudopotential fit output: additional info
c083550 / 18419 (-4)Sergey ChulkovNEGF: contact-specific temperature, correct shift and scale factors
611f152 / 18418 (-5)OKDBCSR tarball works.Juerg HutterAdd scaling parameter to input for pseudopotential optimization
f46a915 / 18417 (-6)OKDBCSR tarball works.Vladimir Rybkinembedding restart from cubes
169a6b5 / 18416 (-7)Matthias KrackUpdate PSI regression tester
a43eb9f / 18415 (-8)OKDBCSR tarball works.Ole SchuettInput Description Change (Fabian Belleflamme)
4cf2a02 / 18414 (-9)Ole SchuettInput Description Change (Christoph Gorgulla)
f9e2c6b / 18413 (-10)Ole SchuettInput Description Change (Leopold Talirz)
edaea69 / 18412 (-11)OKDBCSR tarball works.Harald Forbertbug fixes in helium init to avoid undefined behaviour [Felix Uhl]
66ed4fb / 18411 (-12)Alfio Lazzaroincrease tol
032abe5 / 18410 (-13)Harald ForbertUseful initialization for helium droplet simulations, as well as refinement on metropolis acceptance for out of droplet steps [Felix Uhl]
3dbce3f / 18409 (-14)OKDBCSR tarball works.Ole SchuettDocker: Add separate
06cdcfa / 18408 (-15)Ole SchuettDashboard: Fix valgrind test name
c8d5565 / 18407 (-16)Ole SchuettDashboard: ready for git
2473e4e / 18406 (-17)OKDBCSR tarball works.Ole SchuettDocker: Add even more valgrind tests
a7e72d1 / 18405 (-18)Ole SchuettDocker: Add valgrind tests
296eaf4 / 18404 (-19)Ole SchuettDashboard: Add reports cache, fix parsing of multiple status lines
c287d56 / 18403 (-20)Ole Schuettdocker: Add various tests
c0a8fff / 18402 (-21)OKDBCSR tarball works.Matthias KrackAdd math functions Erf and Erfc to fparser
421e381 / 18401 (-22)OKDBCSR tarball works.Ole Schuetti-Pi: Fix memory leak
3e5098d / 18400 (-23)Ole Schuettdocker: fix relative path
07c339a / 18399 (-24)Ole SchuettDashboard: Add simple test for i-Pi (checks only exist codes)
db233a5 / 18398 (-25)Ole SchuettMove infra to tools/docker
7bbe8c6 / 18397 (-26)Ole Schuettinfra: Optimize for docker build cache
774ecd7 / 18396 (-27)Juerg HutterRemove unused parameter
9880f4e / 18395 (-28)Juerg HutterNew objective function for pseudopotential optimization, reset regtests
cbdecb8 / 18394 (-29)H. Bani-Hashemiancsr matrices in terms of pao basis.
b8e139c / 18393 (-30)Vladimir RybkinRESP charges with MP2
6ec9c3f / 18392 (-31)Ole SchuettUpdate Iain's email
88940f6 / 18391 (-32)Alfio Lazzaroupdate ref for CCE tests
3017536 / 18390 (-33)OKDBCSR tarball works.Ole SchuettDashboard: One more notification fix
eba01ef / 18389 (-34)Ole SchuettDashboard: Fix notifications
49ef875 / 18388 (-35)Ole SchuettDashboard: Ensure reports have any commit info
d1189ee / 18387 (-36)Ole SchuettDashboard: Tidy up formatting
02931fb / 18386 (-37)Ole SchuettDashboard: Fix parsing of git sha
b06c8cb / 18385 (-38)Ole Schuettinfra: speedup test by precomputing during docker build
5ebf8ac / 18384 (-39)Nico HolmbergInput: Fix generation of HTML
63b47de / 18383 (-40)Ole SchuettDashboard: Fix decoding issues
feacb01 / 18382 (-41)Ole SchuettDashboard: Add git support
d62ec62 / 18381 (-42)OKDBCSR tarball works.Matthias KrackAdd new keyword for occupation control with DFT+U
34da686 / 18380 (-43)OKDBCSR tarball works.Alfio LazzaroRemove old description of
1b9f704 / 18379 (-44)Alfio LazzaroFix Makefile problem for .f90 files
cbf6ea7 / 18378 (-45)Vladimir Rybkinupdate test in embedding
728bdfa / 18377 (-46)Vladimir Rybkinfix embedding with valgrind
2033fc8 / 18376 (-47)OKDBCSR tarball works.Vladimir Rybkinone more test corrected
40329a5 / 18375 (-48)Vladimir Rybkincorrect embed tests
be352e3 / 18374 (-49)Vladimir Rybkinprettify
ad03f3c / 18373 (-50)Vladimir Rybkinconventions
b19446f / 18372 (-51)Vladimir Rybkinadded more optimizers to embedding and reset the tests
af5737a / 18371 (-52)OKDBCSR tarball works.Ole Schuettfix
996d3ef / 18370 (-53)Ole Schuettfprettify: Python 2.7 compatibility
1a80cd2 / 18369 (-54)Ole Schuettinfra: add python tests
10b7e5b / 18368 (-55)Ole SchuettRemove weird whitespaces
43d80bd / 18367 (-56)OKDBCSR tarball works.Matthias KrackAdd set of P100 CUDA kernels
e3fa826 / 18366 (-57)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 (-58)OKDBCSR tarball works.Alfio Lazzaroallow compilation Intel+CUDA, adding LDFLAGS_C for .cu files
faf021e / 18364 (-59)OKDBCSR tarball works.Alfio Lazzaroprotect tests from running with 3 ranks
9bdd64c / 18363 (-60)Iain BethuneResolve several issues identified by the NAG compiler (Fixes issue #52)
8f1fe41 / 18362 (-61)OKDBCSR tarball works.Samuel Andermattenergy windows: allow filtering
7364ad8 / 18361 (-62)OKDBCSR tarball works.Alfio LazzaroDBCSR: fix bug when memory pool is used
7f90cf4 / 18360 (-63)H. Bani-Hashemianwrite an adjacency (interaction) matrix.
81bff78 / 18359 (-64)Iain BethuneTolerance tweak
c09b9e0 / 18358 (-65)H. Bani-Hashemianfix keyword check.
1e9ef10 / 18357 (-66)H. Bani-Hashemiancsr binary write.
28a0bfc / 18356 (-67)OKDBCSR tarball works.Alfio Lazzarointroduce a maxbuildtasks for compilation (default = maxtasks)
c3576a9 / 18355 (-68)OKDBCSR tarball works.Patrick Seewaldfixed (old) prettify bug, leading to mistakenly removed USE (commit r18352)
98310e0 / 18354 (-69)Tiziano Muellerconventions: suppress warnings for GOTO in libcp2k
0485b68 / 18353 (-70)Tiziano Muellerlibcp2k: use a 'long int' for buffer sizes
f264228 / 18352 (-71)Tiziano Muellerlibcp2k: add missing USE, mistakenly stripped by 'make pretty'
9fd3c7f / 18351 (-72)Matthias KrackApply maxtasks to compilation step
1471a47 / 18350 (-73)Tiziano Muellerlibcp2k: add Active Space functions
cfd71c2 / 18349 (-74)Iain BethuneIBM compiler should treat CP2K code as F2003
0e6f5c7 / 18348 (-75)OKDBCSR tarball works.Iain BethuneRename EPCC intel regtesters in the dashboard
eedfdb7 / 18347 (-76)OKDBCSR tarball works.Alfio LazzaroNew update of the Linux-Intel for MPI
3030209 / 18346 (-77)Alfio Lazzarochange arch files for Linux to use Intel compiler directly
491bbbd / 18345 (-78)Alfio Lazzarochange arch files for Linux to use GCC compiler directly
ee92d3c / 18344 (-79)Tiziano Muellerqs_a_s_types: fix order of doxygen note
aa827a2 / 18343 (-80)Tiziano Muellerqs_a_s_methods/types: fix MPI hang and invalid access
b8726f7 / 18342 (-81)Tiziano Muellerqs_a_s_methods/types: fix forgotten doxification
9a920e1 / 18341 (-82)OKDBCSR tarball works.Ole SchuettUpdate email in addressbook.dat
375dd11 / 18340 (-83)Ole SchuettRemove empty line from addressbook.dat
6d7d12e / 18339 (-84)Ole SchuettAdd Tiziano to addressbook.dat
4e2a84f / 18338 (-85)Tiziano Muellerqs_a_s_methods: use nested-index functions from qs_a_s_types instead
84138d1 / 18337 (-86)Tiziano Muellerqs_active_space: factor out "ERI foreach"
c183759 / 18336 (-87)Patrick SeewaldUpdating fypp to version 2.1.1
dc5342d / 18335 (-88)Patrick Seewaldforgot to remove old file of prettify
1d1c39a / 18334 (-89)Patrick SeewaldInclude fprettify v0.3.2 into CP2K.
dde9c68 / 18333 (-90)Alfio LazzaroActivate pretty for .f90 files
eed1e13 / 18332 (-91)Samuel Andermattfix integer overflow for large, very sparse matrices on few ranks
21dd556 / 18331 (-92)OKDBCSR tarball works.Alfio LazzaroDBCSR: rename hash table files
cc0a542 / 18330 (-93)Tiziano MuellerBASIS_pob-TZVP: fix misplaced 0
930b744 / 18329 (-94)Alfio LazzaroDOXIFY included files
266f600 / 18328 (-95)Patrick Seewaldfix prettify bug
d9026ab / 18327 (-96)Tiziano Muellerlibcp2k: document which kind of MPI comm is needed
114ba9e / 18326 (-97)OKDBCSR tarball works.Tiziano MuellerBASIS_MOLOPT_UCL: add aliases with valence-electron count
2523d58 / 18325 (-98)Alfio Lazzaroadd Intel regtest on Swan
d37d6a1 / 18324 (-99)Tiziano Muellerkpoint_methods: be more specific in abort messages

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Page last updated: 2018-05-14T13:20:33