scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
14,214 Commits 5 Branches 23 Tags 570 MiB
Commit Graph

14214 Commits

Author SHA1 Message Date
Peter Doak 007bf641cb Merge branch 'develop' into UnifiedDriver_branch_engine 2019-10-01 14:28:01 -04:00
Paul R. C. Kent b1ba44ece4
Merge pull request #1957 from markdewing/mpi_sync_updates 
More mpi3 wrapper code copied from gitlab repo
 2019-10-01 13:50:09 -04:00
Paul R. C. Kent a72f65da1e
Merge branch 'develop' into mpi_sync_updates 2019-10-01 13:00:09 -04:00
Paul R. C. Kent 1082afbea6
Merge pull request #1958 from mcbennet/dmc_analyzer_warning_2 
Nexus: Initialization of nblocks_exclude
 2019-10-01 12:59:48 -04:00
Paul R. C. Kent ac27e3d634
Merge branch 'develop' into dmc_analyzer_warning_2 2019-10-01 11:54:03 -04:00
Paul R. C. Kent b515371dca
Merge pull request #1960 from ye-luo/protect-SPOSet 
Move some SPOSet members under protected and remove OptimizableSPOSet
 2019-10-01 11:53:23 -04:00
Paul R. C. Kent 28770dfc9d
Merge branch 'develop' into protect-SPOSet 2019-10-01 10:32:02 -04:00
Ye Luo a15e5d8aed Avoid He opt deterministic test in complex aos 2019-10-01 00:18:59 -05:00
Peter Doak 40a586503f fixed DMCBatched test broken by factoring out SetupDMCtest 2019-09-30 23:21:33 -04:00
Peter Doak f1b32ab6cf added WalkerControlMPI swap test for unified drivers 2019-09-30 23:14:23 -04:00
Ye Luo 5843d896fc Fix AoS build. 2019-09-30 20:38:47 -05:00
M. Chandler Bennett fc799bc0e7 Removing trailing 'W' at end of file 2019-09-30 20:35:39 -04:00
M. Chandler Bennett daa65985b5
Add catch for negative nbe 2019-09-30 20:28:40 -04:00
Paul R. C. Kent ada9fd16fe
Merge branch 'develop' into dmc_analyzer_warning_2 2019-09-30 19:27:12 -04:00
Paul R. C. Kent c5600b1d1e
Merge pull request #1959 from grahamlopez/exit-on-build-failure 
oxygen jenkins exits on configure/build failure
 2019-09-30 19:26:54 -04:00
Ye Luo 57266904a1 Remove OptimizableSPO 2019-09-30 16:48:14 -05:00
Ye Luo 1311805c59 List more items of SPOSet under protect 2019-09-30 16:43:26 -05:00
Graham Lopez 542296a2c8 oxygen jenkins exits on configure/build failure 2019-09-30 17:00:02 -04:00
M. Chandler Bennett 16731916fe Nexus: Initialization of nblocks_exclude 
Setting initialization value to -1 (as it was before #1941),
given that #1956 resolved the underlying issue of the warning.
 2019-09-30 15:32:00 -04:00
Ye Luo 68a0b0e70a
Merge pull request #1956 from jtkrogel/nx_fix_equil_len 
Nexus: fix use of random in equilibration_length
 2019-09-30 12:11:50 -07:00
Mark Dewing 203fcbc820 More mpi3 wrapper code copied from gitlab repo 2019-09-30 13:35:33 -05:00
Jaron Krogel 08edc18245 nexus: fix use of random in equilibration_length 2019-09-30 13:47:39 -04:00
Mark Dewing 4b52e7d761
Merge pull request #1953 from mcbennet/rotate 
Nexus: Add rotate and matrix_transform functions
 2019-09-30 10:52:21 -05:00
M. Chandler Bennett 22a6245c67 Correct matrix_transform recursive call. 
Caught by Jaron Krogel.
 2019-09-30 09:00:23 -04:00
M. Chandler Bennett 6aeba8d9b6 Clean up and correct comments in unit test 2019-09-30 08:46:23 -04:00
M. Chandler Bennett 5149ae6571 Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into rotate 2019-09-30 08:43:13 -04:00
M. Chandler Bennett af894ece47 Add catch if r is given as matrix and rp not None 2019-09-30 08:42:00 -04:00
Mark Dewing 71a5b9dc7a
Merge pull request #1950 from jtkrogel/nx_test_machines 
Nexus: expand tests for machines module
 2019-09-28 14:43:59 -05:00
Peter Doak 30513ef5df continuing population control work 2019-09-28 10:03:54 -04:00
Peter Doak 5653ffacd1 Merge branch 'develop' into UnifiedDriver_branch_engine 2019-09-28 09:34:23 -04:00
Peter Doak 19dfe73d3d continuing work on UnifiedDriver vs. WalkerControl 2019-09-28 09:32:51 -04:00
Mark Dewing 4d0eb2035f
Merge branch 'develop' into nx_test_machines 2019-09-28 08:28:31 -05:00
Mark Dewing f3a1b75667
Merge pull request #1951 from PDoakORNL/fix_1949 
Build fixed but #1949 still serious Oxygen CI suspect
 2019-09-28 08:28:14 -05:00
Peter Doak de100d7778 missing test file 2019-09-28 08:35:47 -04:00
Jaron Krogel eaa8ab9281 nexus: add test for write_job 2019-09-28 08:14:23 -04:00
Ye Luo 4d434c370f
Merge pull request #1935 from markdewing/remove_compare_real_only 
Replace compare_real_only with std::real
 2019-09-27 23:01:16 -07:00
rcclay e5d183d3d1
Merge branch 'develop' into remove_compare_real_only 2019-09-27 15:51:50 -06:00
Paul R. C. Kent d861855051
Merge pull request #1947 from PDoakORNL/Unified_Driver_DMCBatched 
Unified driver dmc batched
 2019-09-28 07:32:36 +10:00
Jaron Krogel 325d7b449e nexus: add supercomputer tests 2019-09-27 17:06:21 -04:00
M. Chandler Bennett 8862b67e59 Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into rotate 2019-09-27 16:58:43 -04:00
M. Chandler Bennett 8de94b148e Adding sphinx docs & Small changes to rotate func 2019-09-27 16:57:44 -04:00
Peter Doak 800ebb8912 first step of Unified Driver with population control 2019-09-27 16:19:48 -04:00
Peter Doak fbc0028da0 Merge branch 'Unified_Driver_DMCBatched' into UnifiedDriver_branch_engine 2019-09-27 10:03:04 -04:00
Peter Doak 16160d5c63 Merge branch 'develop' into Unified_Driver_DMCBatched 2019-09-27 09:59:28 -04:00
Peter Doak fe9cb445f8 test_QMCDriverFactor_CUDA.cpp API bugfix 2019-09-27 09:57:26 -04:00
Jaron Krogel 02cad4cba1 nexus: add workstation tests 2019-09-27 09:27:26 -04:00
Paul R. C. Kent b5813e8c32
Merge pull request #1937 from Hyeondeok-Shin/deterministic_test 
Add deterministic test for Jastrow optimization
 2019-09-27 15:55:08 +08:00
Paul R. C. Kent b3ec726cca
Merge branch 'develop' into deterministic_test 2019-09-27 13:19:33 +08:00
Peter Doak 2573a2f2aa Merge branch 'develop' into Unified_Driver_DMCBatched 2019-09-26 18:58:21 -04:00
Peter Doak 8ab0fc19fa start of work on branch engine 2019-09-26 18:57:01 -04:00