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14,486 Commits 5 Branches 23 Tags 570 MiB
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14486 Commits

Author SHA1 Message Date
M. Scot Breitenfeld 447770b782 added MPIEXEC_PREFLAGS for passing flags to MPIEXEC directly before the executable to run 2019-11-25 13:55:20 -07:00
Paul R. C. Kent a576785f80
Merge pull request #1992 from anbenali/PeriodicLCAOwKPTS 
Periodic gaussian complex k-point support
 2019-10-17 09:57:12 -04:00
anbenali d0b5735597 Merge branch 'PeriodicLCAOwKPTS' of https://github.com/anbenali/qmcpack into PeriodicLCAOwKPTS 2019-10-17 00:06:44 -05:00
anbenali bff37c6f7d Fixing tests 2019-10-17 00:06:27 -05:00
Ye Luo 84e1047917 Use static size. 2019-10-16 23:41:56 -05:00
Ye Luo 481fb28241 Kill warnings and skip inappropriate tests. 2019-10-16 23:22:35 -05:00
Anouar Benali 7bb160e4dd
Merge branch 'develop' into PeriodicLCAOwKPTS 2019-10-16 21:26:52 -05:00
Ye Luo eeb53ca8a8
Merge pull request #2008 from grahamlopez/nightly-cuda-summit 
Enable legacy cuda nightlies on summit
 2019-10-16 19:15:05 -05:00
Ye Luo 1b4a48cc2c
Merge branch 'develop' into nightly-cuda-summit 2019-10-16 17:28:27 -05:00
Ye Luo a890a12a1f Update nightly_olcf_summit 2019-10-16 18:21:40 -04:00
Paul R. C. Kent 3ee4f3b5d7
Merge pull request #2010 from ye-luo/fix-ctest 
Fix ctest and cmake
 2019-10-16 17:27:29 -04:00
Paul R. C. Kent 927e6ba848
Tweak wording 2019-10-16 16:53:21 -04:00
Paul R. C. Kent 713ab5c394
Better wording 2019-10-16 16:52:38 -04:00
Paul R. C. Kent ad01d3c2c7
Fix typo 2019-10-16 16:50:17 -04:00
anbenali 7d88083453 update manual for generalized PBC-LCAO 2019-10-16 14:59:48 -05:00
Ye Luo 127092364f kill warning. 2019-10-16 14:58:54 -05:00
Ye Luo 6fbb729abb Fix BGQ. 2019-10-16 14:58:42 -05:00
Ye Luo cd1dc69942 Oops, forgot the define HOSTNAME. 2019-10-16 14:58:34 -05:00
Paul R. C. Kent 3e0b560df8
Merge pull request #1998 from PDoakORNL/finding_missing_nlpp_time 
Fix batch NLPP evaluation in DMC and use thread local random number sequences
 2019-10-16 15:11:21 -04:00
Peter Doak 73197ec41a removing deprecation attribute fomr setNonLocalMoves 
its still deprecated
 2019-10-16 13:44:32 -04:00
Graham Lopez 18d649c1fd changes to enable cuda nightlies on summit 2019-10-16 12:53:48 -04:00
Peter Doak 6cc83130d0 obviously sometimes a QMCHamiltonian has nlpp_ptr = nullptr 2019-10-16 11:20:09 -04:00
Peter Doak f49586db48 Merge branch 'finding_missing_nlpp_time' of github.com:PDoakORNL/qmcpack into finding_missing_nlpp_time 2019-10-16 10:59:37 -04:00
Peter Doak ae79dd0e37 Merge branch 'develop' into finding_missing_nlpp_time 2019-10-16 10:50:20 -04:00
Ye Luo 8cae5a1e84
Merge branch 'develop' into finding_missing_nlpp_time 2019-10-16 09:19:24 -05:00
Ye Luo 6f6ca0826f
Merge pull request #2006 from PDoakORNL/fix_test_DescentEngine 
Fix Unitialized XMLNodePtr in test_DescentEngine
 2019-10-16 09:14:05 -05:00
Ye Luo fb9e025927 More protection on pointers. 2019-10-16 08:27:25 -05:00
Peter Doak 3778eee90f In release this pointer can contain anything! 2019-10-16 08:34:41 -04:00
anbenali 068bb9b314 Complete implementation, including tiling, random kpoints with complex wavefunction and tests 2019-10-15 17:35:22 -05:00
Ye Luo 8efe6877d2
Merge pull request #2003 from ye-luo/fix-restart-miniapp 
Fix restart miniapp
 2019-10-15 16:38:14 -05:00
Peter Doak 9e7316ec17 Merge branch 'finding_missing_nlpp_time' of github.com:PDoakORNL/qmcpack into finding_missing_nlpp_time 2019-10-15 17:18:28 -04:00
Peter Doak eb3dcf514c protected DMCBatch constructor formatting from clang-format 2019-10-15 17:14:57 -04:00
Peter Doak a44a701ff9 Merge branch 'develop' into finding_missing_nlpp_time 2019-10-15 16:44:54 -04:00
Peter Doak a6119313cb actualy turn on branching 2019-10-15 16:44:05 -04:00
Ye Luo 92bfb7ea4e
Merge branch 'develop' into fix-restart-miniapp 2019-10-15 15:41:15 -05:00
Ye Luo 51fa2b5448
Merge pull request #2005 from PDoakORNL/fix_legacy_cuda_newish_clang 
missing includes for NonLocalECPotential_CUDA
 2019-10-15 15:41:03 -05:00
Ye Luo 8d9ffc3dbc
Merge branch 'develop' into fix_legacy_cuda_newish_clang 2019-10-15 14:39:58 -05:00
Paul R. C. Kent a57f38dddf
Merge pull request #2004 from ye-luo/tight-ctest_script 
Update ctest_script
 2019-10-15 14:50:36 -04:00
Peter Doak c97a06cf45 missing includes for NonLocalECPotential_CUDA 2019-10-15 14:29:07 -04:00
Paul R. C. Kent ae1d897502
Merge branch 'develop' into tight-ctest_script 2019-10-15 13:55:56 -04:00
Paul R. C. Kent de45bd6829
Merge pull request #1999 from Hyeondeok-Shin/deterministic_test 
Update references for mixed-precision deterministic test
 2019-10-15 13:53:14 -04:00
Ye Luo c060201dc5 Use more if defined in ctest_script. 2019-10-14 20:29:11 -05:00
Ye Luo d8c8fb9f98
Merge branch 'develop' into deterministic_test 2019-10-14 20:27:44 -04:00
Ye Luo 1151050161
Merge pull request #2001 from prckent/improve_testing 
Update oxygen test configuration and fix setting passing for ctest
 2019-10-14 20:26:04 -04:00
Paul Kent 2e6ad076fb Fix script 2019-10-14 18:38:12 -04:00
Ye Luo c1dde8427e Update README. 2019-10-14 14:33:42 -05:00
Ye Luo 2f5e0b9f3a Fix restart miniapp and other compiling issues. 2019-10-14 14:19:53 -05:00
anbenali 871f795547 Cleaner code 2019-10-14 14:12:43 -05:00
Paul Kent 964cc87d05 Update test configuration and fix setting passing for ctest 2019-10-14 13:49:47 -04:00
anbenali cde58c0679 Forgetting VGL 2019-10-14 11:19:59 -05:00