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22191 Commits

Author SHA1 Message Date
William F Godoy ffdb0dc672 Set CMake CUDACXX in CUDA CI runners 2022-01-28 13:14:41 -05:00
Paul R. C. Kent b8b6536859
Merge pull request #3778 from williamfgc/ci-self-hosted-config 
Parallelize using multiple runners on the same host (Second attempt)
 2022-01-27 21:44:09 -05:00
William F Godoy ee53ad4428 Trying multiple runners on the same host 
Created 2 separate areas per system
Integrate overall flows
 2022-01-27 21:08:41 -05:00
Paul R. C. Kent 6d64c48acf
Merge pull request #3776 from williamfgc/ci-self-host-refactoring 
Reorganize self-hosted runners
 2022-01-27 18:16:00 -05:00
Ye Luo bb3dcfdf1f
Merge pull request #3775 from mcbennet/cmake_for_ornl_cades_build 
Update cmake in ORNL CADES build script
 2022-01-27 16:55:07 -06:00
Paul R. C. Kent 3909c25365
Merge branch 'develop' into cmake_for_ornl_cades_build 2022-01-27 16:33:10 -05:00
Paul R. C. Kent 46584c605e
Merge pull request #3772 from mcbennet/cmake_for_nersc_cori_build 
Update cmake in NERSC Cori build script
 2022-01-27 16:32:14 -05:00
William F Godoy 2570d8e89d Reorganize self-hosted runners 
Allow for simulataneous runs
Move CUDA jobs from sulfur to nitrogen
 2022-01-27 14:57:17 -05:00
M. Chandler Bennett f8019c6001 Update cmake for ORNL CADES 2022-01-27 13:25:28 -05:00
Ye Luo b0cfd645df
Merge branch 'develop' into cmake_for_nersc_cori_build 2022-01-27 12:24:29 -06:00
Ye Luo 47ba5a5f49
Merge pull request #3773 from ye-luo/longrange-cleanup 
More const in Coulomb related classes
 2022-01-27 11:36:22 -06:00
Ye Luo 15ba96c88c
Update installation.rst 2022-01-27 09:59:13 -06:00
M. Chandler Bennett 7fed7dce70 Update commented modules list 2022-01-27 10:56:28 -05:00
Ye Luo 0c0e86549e More const in Coulomb related classes. 2022-01-27 09:28:11 -06:00
M. Chandler Bennett b3a5e061a1 Change to updated cmake 2022-01-27 10:20:03 -05:00
Paul R. C. Kent a04d2a9201
Merge pull request #3771 from Hyeondeok-Shin/deterministic_test 
Add deterministic test of 2x1x1 diamond for plane-wave
 2022-01-27 09:41:11 -05:00
Paul R. C. Kent 100abc5b8b
Merge branch 'develop' into deterministic_test 2022-01-26 18:49:11 -05:00
Paul R. C. Kent bfc4056f3e
Merge pull request #3770 from ye-luo/remove-diffWFC 
Remove DiffWaveFunctionComponent
 2022-01-26 18:48:55 -05:00
Hyeondeok-Shin 112b423869 Add deterministic test of 2x1x1 diamond for plane-wave 2022-01-26 17:22:59 -06:00
Ye Luo 6fe99efb75
Merge branch 'develop' into remove-diffWFC 2022-01-26 15:34:56 -06:00
Paul R. C. Kent f95ad5e750
Merge pull request #3769 from ye-luo/param-deriv 
NLPP house keeping
 2022-01-26 16:34:20 -05:00
Ye Luo 680d165668 Merge remote-tracking branch 'origin/develop' into param-deriv 2022-01-26 14:15:18 -06:00
Ye Luo fea03c5687
Merge pull request #3763 from ye-luo/fix-ewardref 
Use minimum image of particles in EwaldRef
 2022-01-26 13:58:17 -06:00
Ye Luo 45d730839b
Merge branch 'develop' into fix-ewardref 2022-01-26 12:39:40 -06:00
Ye Luo 62abcbda2b Formatting. 2022-01-26 10:10:05 -06:00
Ye Luo 8c0899b1b4 Apply the same cleanup to other Jastrow. 2022-01-26 09:56:30 -06:00
Ye Luo a26da86ce1 Protect a test which cannot be run by legacy CUDA. 2022-01-26 00:11:56 -06:00
Ye Luo a2ed18f063 Move resize to standalone function. 2022-01-26 00:06:20 -06:00
Ye Luo 7792817253 Add derivatives to J2OMPTarget. 2022-01-25 23:46:37 -06:00
Ye Luo 46f35bbfa8 Remove DiffWaveFunctionComponent 2022-01-25 23:23:04 -06:00
Ye Luo 1ec7cba071 Update tests. 2022-01-25 22:37:06 -06:00
Ye Luo 1c2d298a3e Remove dPsi in J2. 2022-01-25 21:23:21 -06:00
Ye Luo eaa7fa80c4 Move J2 evaluateDerivatives 2022-01-25 21:22:07 -06:00
Paul R. C. Kent 245b753f30
Merge pull request #3766 from ye-luo/move-klist 
Move KLists from StructureFactor to SimulationCell.
 2022-01-25 22:04:34 -05:00
Ye Luo 4f43f8caf8 Expand J2 unit test to derivatives. 2022-01-25 20:07:12 -06:00
Ye Luo bd7f626181 Minor adjust 2022-01-25 17:27:46 -06:00
Ye Luo edcd4cc69f Expand tests. 2022-01-25 17:23:10 -06:00
Ye Luo 73158a414a Move KLists to SimulationCell. 2022-01-25 17:13:00 -06:00
Ye Luo 1aa169a5a6 More compact lines. 2022-01-25 15:56:34 -06:00
Ye Luo 45157f3947 Change vrad to Real. 2022-01-25 14:51:39 -06:00
Ye Luo 4a7007d77a
Merge branch 'develop' into fix-ewardref 2022-01-25 12:19:30 -06:00
Ye Luo 8ab49f5c10
Merge pull request #3764 from williamfgc/ci-sandbox 
Add SANDBOX_ONLY configuration to GitHub Actions CI
 2022-01-25 12:07:54 -06:00
William F Godoy 18cad8cfcc Add SANDBOX_ONLY configuration to CI 
It has a smaller footprint
 2022-01-25 11:32:38 -05:00
Ye Luo fcf42ede17 More unit tests and adjust threading. 2022-01-24 23:26:45 -06:00
Ye Luo dc47d6cba9 Add EwaldRef.cpp and unit tests. 2022-01-24 22:34:53 -06:00
Ye Luo fd407924a9 EwardRef better to start with particles in the cell. 2022-01-24 21:54:12 -06:00
Ye Luo dfdee2272e
Merge pull request #3758 from ye-luo/remove-msd-traditional 
Remove MSD traditional plus Backflow
 2022-01-24 17:55:18 -06:00
Ye Luo eebe49ea8f
Merge branch 'develop' into remove-msd-traditional 2022-01-24 16:30:09 -06:00
Ye Luo 754fbab509
Merge pull request #3759 from ye-luo/fix-inverter 
Fix DiracDeterminant makeCopy.
 2022-01-24 15:25:53 -06:00
Paul Kent 55628bfe7c add doi 2022-01-24 15:48:34 -05:00