scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
14,486 Commits 5 Branches 23 Tags 570 MiB
Commit Graph

14486 Commits

Author SHA1 Message Date
Paul Young 94be7484b0 add regression unit tests to kspace jastrows 2019-10-02 17:46:09 -05:00
Paul R. C. Kent 69babc0534
Merge branch 'develop' into mpi_sync_communicator 2019-10-02 17:23:22 -04:00
Mark Dewing 61a9a755b1
Merge branch 'develop' into fix_afqmc_examples 2019-10-02 16:08:58 -05:00
Peter Doak e190d5017b moving to summit for ddt 2019-10-02 16:46:27 -04:00
Peter Doak 2c4489184a added equivalent duplicate message test for new swap walkers 2019-10-02 16:23:22 -04:00
Peter Doak d32e5f2de3 more significant test of legacy WalkerControlMPI algo 2019-10-02 15:57:52 -04:00
Paul R. C. Kent 166cb2aaaf
Merge pull request #1968 from ye-luo/remove-ENABLE_SMARTPOINTER 
remove ENABLE_SMARTPOINTER
 2019-10-02 15:40:14 -04:00
Graham Lopez 57e5fabb5e still more -Wmaybe-uninitialized 2019-10-02 14:46:50 -04:00
Graham Lopez 5269794ce4 more maybe-unitialized 2019-10-02 14:46:50 -04:00
Graham Lopez 5c3c93aa19 resolve -Wmaybe-uninitialized 2019-10-02 14:46:50 -04:00
Mark Dewing 50536a9f94 Remove unused include of numa.h 2019-10-02 13:21:11 -05:00
Ye Luo 16b0711188 remove ENABLE_SMARTPOINTER 2019-10-02 12:06:03 -05:00
Fionn Malone 764e3f9fcb Fix name in relative path. 2019-10-02 09:56:01 -07:00
Mark Dewing 677dcb74a0 Sync communicator from gitlab repo 
Update communicator.hpp and shared_communicator.hpp
The shared_window.hpp file needs to be updated, but that requires
resolving an issue with the AFQMC code.
 2019-10-02 11:49:36 -05:00
Fionn Malone ba2a5121a6 Add missing pyscf file. 2019-10-02 09:45:16 -07:00
Fionn Malone 21419c8998 Fix workshop typos in README. 2019-10-02 09:43:39 -07:00
Ye Luo 2a36790c76 Avoid memory leak when recreating VMC drivers. 2019-10-02 11:13:37 -05:00
Mark Dewing c70dfc89c8
Merge pull request #1965 from jtkrogel/pyscf_to_afqmc_finished 
Add a completion message to pyscf_to_afqmc.py
 2019-10-02 10:52:13 -05:00
Peter Doak eae7300ca5 added include required by make/gcc but not ninja/clang 2019-10-02 11:14:21 -04:00
Jaron Krogel a5cad4e210 add a completion message to pyscf_to_afqmc.py 2019-10-02 10:17:10 -04:00
Leon Otis 75853c2199 Fix complex and mixed precision build 2019-10-01 22:39:02 -07:00
Ye Luo db0171f056 Fix CUDA build. 2019-10-01 22:45:17 -05:00
Ye Luo 4684c827c6
Merge pull request #3 from LeonOtis/pr_revisions 
Pr revisions
 2019-10-01 20:20:48 -07:00
Leon Otis 88d25c53c9 Make shorter hybrid test 2019-10-01 15:23:24 -07:00
Leon Otis cfa6679666 Make descent test shorter 2019-10-01 14:30:40 -07:00
Peter Doak 074ef1dac3 Merge branch 'develop' into UnifiedDriver_branch_engine 2019-10-01 17:01:18 -04:00
Peter Doak 23670681fe more builds with all unit tests passing 2019-10-01 16:58:55 -04:00
Ye Luo e8a900e639
Merge pull request #1963 from grahamlopez/small-warnings 
Small warnings
 2019-10-01 13:04:36 -07:00
Graham Lopez 69adb40ea4 format mantissa_component.h for indendation warnings 2019-10-01 14:40:22 -04:00
Graham Lopez 62f5025fa8 resolve -Wcomment 2019-10-01 14:40:22 -04:00
Graham Lopez dc6bc2503b removed VLAs from einspline 2019-10-01 14:40:22 -04:00
Peter Doak 007bf641cb Merge branch 'develop' into UnifiedDriver_branch_engine 2019-10-01 14:28:01 -04:00
Leon Otis 80c32b1fa7 Change types to fix QMC_MIXED_PRECISION=1 build 2019-10-01 11:23:54 -07:00
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
Leon Otis b1e75846a6 Cast types to fix QMC_COMPLEX=1 build 2019-10-01 00:18:52 -07:00
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