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24,113 Commits 5 Branches 23 Tags 570 MiB
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24113 Commits

Author SHA1 Message Date
rcclay a7f6fb5751 Add comments to checker script 2022-09-23 13:36:14 -06:00
rcclay 10836c8c1d Integration tests added for legacy and fast force estimators 2022-09-23 13:29:08 -06:00
rcclay fc481a3f1a Add initital integration test directory and reference files 2022-09-23 11:32:30 -06:00
rcclay 25e54749b6 Add timers to subcomponent computation 2022-09-22 14:11:50 -06:00
rcclay f1c13c8554 Clang format 2022-09-22 11:57:56 -06:00
rcclay 0e060f5f01 Merge branch 'develop' into fast_force_switch 2022-09-22 11:55:26 -06:00
rcclay 260f2d5059 Eliminate debug statement 2022-09-22 11:53:49 -06:00
rcclay 84727f28eb Fix OMP threading bug. Almost ready for final commit 2022-09-22 11:28:22 -06:00
rcclay d718fe544d Forgot to add jastrow contribution to WFGrad. Fixed 2022-09-22 11:09:30 -06:00
rcclay a892addd8d Fix fast force bug. Improper inititalization of wrapper in QMCHamiltonian 2022-09-22 10:35:07 -06:00
Ye Luo 5f5b608847
Merge pull request #4251 from correaa/update_multi_deprecate_size3 
remove auxiliary Sizes function
 2022-09-21 20:10:42 -05:00
Ye Luo d6dbc4eb5b
Merge branch 'develop' into update_multi_deprecate_size3 2022-09-21 17:11:00 -05:00
Ye Luo 4a46c520e0
Merge pull request #4237 from jptowns/orbopt_coefs_fix 
Fixed bug in handling of coefs array.
 2022-09-21 16:43:20 -05:00
Alfredo Correa 93b27ee04e use ptrdiff for size 2022-09-21 13:10:13 -07:00
Alfredo Correa fe0bc143d0 remove more Sizes function calls 2022-09-21 13:05:15 -07:00
Ye Luo 87110af012
Merge branch 'develop' into update_multi_deprecate_size3 2022-09-21 14:22:03 -05:00
Alfredo Correa dbd64b355f remove auxiliary Sizes function 2022-09-21 12:16:33 -07:00
Ye Luo cf4632873d
Merge branch 'develop' into orbopt_coefs_fix 2022-09-21 11:05:33 -05:00
Ye Luo 836803a654
Merge pull request #4250 from correaa/update_multi_deprecate_size2 
remove last deprecated size functions
 2022-09-21 08:29:18 -05:00
Ye Luo bf262582df
Merge branch 'develop' into update_multi_deprecate_size2 2022-09-20 21:50:39 -05:00
Alfredo Correa faf9d13f82 remove last deprecated size functions 2022-09-20 19:42:06 -07:00
Ye Luo 0138a6e3ab
Merge pull request #4248 from correaa/update_multi_deprecate_size 
Update multi deprecated size
 2022-09-20 20:34:35 -05:00
Alfredo Correa 58267508d4 remove size(0) 2022-09-20 16:23:53 -07:00
Paul R. C. Kent 500dcc3a5f
Merge pull request #4243 from jtkrogel/nx_pyscf_qmc_fix 
Nexus: fix convert4qmc hdf5 issue
 2022-09-20 19:03:21 -04:00
Paul R. C. Kent e1456dbc60
Merge branch 'develop' into nx_pyscf_qmc_fix 2022-09-20 12:34:59 -04:00
Jaron Krogel d6a54105a7 nexus: more guards 2022-09-20 10:21:23 -04:00
Paul R. C. Kent e6d0f8ecd0
Merge pull request #4247 from ye-luo/nvcc-cxx17 
Directly set c++17 for nvcc.
 2022-09-19 21:36:57 -04:00
Ye Luo 917ca89f00 Directly set c++17 for nvcc. 2022-09-19 17:45:55 -05:00
Jaron Krogel 127ecd63b8 nexus: add comment 2022-09-19 16:36:48 -04:00
rcclay 0463182966 Merge branch 'develop' into fast_force_switch 2022-09-19 11:10:59 -06:00
rcclay b70308f1d3 Initial but broken implementation of fast force 2022-09-19 11:09:37 -06:00
Paul R. C. Kent 076323b768
Merge branch 'develop' into orbopt_coefs_fix 2022-09-18 17:02:35 -04:00
Paul R. C. Kent a6dd43b08e
Merge pull request #4236 from ye-luo/gcc9 
Raise GCC minimum to 9
 2022-09-18 16:44:54 -04:00
Ye Luo 2eca77335b
Merge branch 'develop' into gcc9 2022-09-16 21:05:39 -05:00
Ye Luo 583596cf69
Merge pull request #4245 from jtkrogel/nx_override_vp1 
Nexus: add override_vp_parameters element
 2022-09-16 20:12:30 -05:00
Paul R. C. Kent 69aa0bca13
Merge branch 'develop' into nx_override_vp1 2022-09-16 18:57:30 -04:00
Paul R. C. Kent e7bb790501
Merge pull request #4244 from williamfgc/ci-sulfur-gcc-9 
Upgrade to Clang15 and GCC9 on self-hosted CI
 2022-09-16 17:46:21 -04:00
Godoy 97a2b7845e Update GCC8 to GCC9 in script 2022-09-16 17:20:02 -04:00
Godoy 58de28ec00 Update GCC8 CI job names to GCC9 2022-09-16 17:07:21 -04:00
Jaron Krogel 23393a5e94 nexus: add override_vp_parameters element 2022-09-16 16:47:04 -04:00
Ye Luo 8b9ab42dc8 Update deterministic-diamondC_2x1x1_pp-delayed_update-vmc_sdj-1-1-nonlocalecp tolerance. 2022-09-16 15:12:33 -05:00
William F Godoy 7bb2ca4a15 Upgrade to Clang15 and GCC9 on CI 
Clang15 only on sulfur
 2022-09-16 13:22:21 -04:00
Jaron Krogel 27a1bb6f21 nexus: make symlink 2022-09-16 11:46:43 -04:00
Ye Luo c6ad1b5fcb
Merge pull request #4241 from correaa/afqmc_add_missing_header_in_test 
[AFQMC] add missing header to test
 2022-09-15 20:30:54 -05:00
Alfredo Correa 2c82859e9e add missing header 2022-09-15 15:03:44 -07:00
Joshua Townsend 534520609a
Merge branch 'develop' into orbopt_coefs_fix 2022-09-15 13:57:32 -06:00
Joshua P Townsend a025b294e2 Replace loop with std::copy() 2022-09-15 13:57:11 -06:00
Ye Luo 237c4580d2
Merge pull request #4238 from quantumsteve/qmc_symlink_test_files 
Fix -DQMC_SYMLINK_TEST_FILES=OFF
 2022-09-15 12:33:00 -05:00
Steven Hahn 7ed33944d2 Comment about using configure_file 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2022-09-15 10:34:21 -04:00
Steven Hahn e63cba0a2b replace _DIR with _FILE 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2022-09-15 10:07:01 -04:00