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24017 Commits

Author SHA1 Message Date
Ye Luo 8b42da1bd5 Add file existence tests. 2022-09-09 12:32:40 -05:00
Steven Hahn f0b740b379 checkpoint=-1 sets dump_config_ = false 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2022-09-09 10:26:39 -04:00
Ye Luo 353654b72c
Merge pull request #4223 from ye-luo/merge-J2 
Fuse J2OrbitalSoA and J2OMPTarget as TwoBodyJastrow
 2022-09-09 02:09:27 -05:00
Ye Luo 4323b6f6c6 Fix resource bugs in test_TrialWaveFunction_He 2022-09-08 13:42:51 -05:00
Ye Luo 540a7e0bea Formatting. 2022-09-08 00:30:31 -05:00
Ye Luo f9f410e86e Remove J2OrbitalSoA and rename J2OMPTarget to TwoBodyJastrow 2022-09-08 00:15:58 -05:00
Ye Luo f8d396ed03 Rename Legacy CUDA Jastrow classes. 2022-09-07 23:56:28 -05:00
Ye Luo fece29e363 Allow on/off offload in J2OMPTarget.h 2022-09-07 23:37:29 -05:00
Ye Luo 57d458e86e
Merge pull request #4221 from markdewing/improve_gradient_test 
Improve gradient test
 2022-09-06 20:00:30 -05:00
Ye Luo cd172b28d2
Merge branch 'develop' into improve_gradient_test 2022-09-06 16:03:36 -05:00
Ye Luo 0cdee962dc
Merge pull request #4222 from ye-luo/move-offload-file-target 
Fermion/MultiDiracDeterminant.2.cpp belongs to an offload target.
 2022-09-06 16:03:15 -05:00
Mark Dewing 1a21c4d36c Use a string view for the Param_Name string 2022-09-06 13:16:57 -05:00
Mark Dewing b05b124df1 Add get_ to name and mark getters const 2022-09-06 13:13:34 -05:00
Mark Dewing 67aa0a5cd9 Fix clang-format comment 2022-09-06 12:56:56 -05:00
Mark Dewing 4b75759452 Add more gradient test docs 
Add the finite_diff_delta parameter.
Add sample output.
 2022-09-06 12:30:04 -05:00
Mark Dewing 5f8857b171 Improve gradient test output 
Allow changing the gradient test finite difference delta from the input file.
Structure the output of the table so the column headers are aligned with the columns.
Increase the precision of the gradients and decrease the precision of
the relative difference.
Add thresholds and print !, !!, or !!! after the relative difference to make it
easier to visually scan for problematic values.
 2022-09-06 12:23:41 -05:00
Mark Dewing b12df92056 Add finite difference delta to input 
Also clean up the output_param_file flag handling by using the bool option to ParameterSet.
 2022-09-06 12:21:47 -05:00
Ye Luo 783d0cacb1 Fermion/MultiDiracDeterminant.2.cpp belongs to an offload target. 2022-09-05 00:09:05 -05:00
Ye Luo 6ec62517fa
Merge pull request #4210 from correaa/afqmc_remove_use_of_multi_deprecated_functions 
remove use of deprecated size function
 2022-09-03 19:40:59 -05:00
Ye Luo 1247b36d8d Merge remote-tracking branch 'origin/develop' into pr/origin-4210 2022-09-03 17:34:06 -05:00
Ye Luo 868ee5f3a4 Add ArraySizeHelper.hpp 2022-09-03 17:33:55 -05:00
Ye Luo 4adde579dd
Merge pull request #4219 from markdewing/default_vp_override 
Enable output of vp file override by default
 2022-09-02 16:09:52 -05:00
Ye Luo a841e12dc7
Merge branch 'develop' into default_vp_override 2022-09-02 11:26:58 -05:00
Mark Dewing f5d935cfc4 Add description of the VP file 2022-09-01 16:01:20 -05:00
Mark Dewing 39584b8f84 Spelling fixes in VP selection section 2022-09-01 14:44:02 -05:00
Mark Dewing f9789a7c62 Enable output of vp file override 
Sets output_vp_override to on by default.
Also fixes the lack of default initialization that would lead
to the tag being output intermittently.
 2022-09-01 11:44:47 -05:00
Paul R. C. Kent d28127d5b7
Merge pull request #4218 from Hyeondeok-Shin/deterministic_test 
Update references for statistical integration test and deterministic test for diamond
 2022-09-01 17:37:02 +01:00
Hyeondeok-Shin 641df152d8 Update references for statistical integration test and deterministic test for 1x1x1 and 2x1x1 diamond 2022-08-31 22:00:22 -05:00
Paul R. C. Kent f86ff27cda
Merge pull request #4217 from ye-luo/update-summit-recipe 
Update OLCF summit recipe
 2022-08-30 21:49:56 -04:00
Paul R. C. Kent c750c0df35
Merge branch 'develop' into update-summit-recipe 2022-08-30 09:35:23 -04:00
Ye Luo 0c27e043e3
Merge pull request #4213 from ye-luo/fix-opt-countingjas 
Fix counting Jas test failure
 2022-08-29 20:36:54 -05:00
Ye Luo 89e65c9ff6 Update OLCF summit recipe 2022-08-29 17:55:46 -04:00
Ye Luo d17e919759
Merge branch 'develop' into fix-opt-countingjas 2022-08-29 15:10:04 -05:00
Paul R. C. Kent dc8a64a10a
Merge pull request #4215 from williamfgc/trigger-llvm15-ci 
Fix LD_LIBRARY_PATH for LLVM15 CI
 2022-08-29 15:54:19 -04:00
Ye Luo 581ef0f9cb Relax deterministic-NiO_a4_e48_pp-vmc_sdj_batched-1-1-localecp 2022-08-29 14:26:36 -05:00
William F Godoy 80aeff3c0d Fix LD_LIBRARY_PATH for LLVM15 CI 2022-08-29 13:45:10 -04:00
Paul R. C. Kent 7cc7b3b14f
Merge branch 'develop' into fix-opt-countingjas 2022-08-29 13:15:23 -04:00
Paul R. C. Kent 4f7415241e
Merge pull request #4214 from williamfgc/ci-sulfur-llvm15-rc3 
Sulfur CI upgrade to LLVM 15 rc3
 2022-08-29 13:14:26 -04:00
William F Godoy 7bc675e28f Sulfur CI upgrade to LLVM 15 rc3 2022-08-29 12:48:28 -04:00
Ye Luo 47c532a247 Fix counting Jas. 2022-08-29 11:44:24 -05:00
Ye Luo 6b4c2c4963
Merge pull request #4128 from walshmm/auto_rebase_reapprove_post_rebase 
Reapprove PR after Auto Rebase Completes
 2022-08-29 11:38:16 -05:00
Ye Luo 2cfa07ba73 Fix csr_matrix_construct 2022-08-26 22:52:52 -05:00
Ye Luo 26daa61cad
Merge branch 'develop' into afqmc_remove_use_of_multi_deprecated_functions 2022-08-26 19:40:07 -05:00
Alfredo Correa 0130fa9d54 more get<N> 2022-08-26 17:13:33 -07:00
Alfredo Correa e781b569b2 delicate generic function generic_size 2022-08-26 15:59:42 -07:00
Alfredo Correa f2cc3666f9 more get<N> 2022-08-26 15:06:17 -07:00
Alfredo Correa 90745d322e more get 2022-08-26 14:47:39 -07:00
Alfredo Correa 12eec1a4d8 more get<N> 2022-08-26 14:47:16 -07:00
Alfredo Correa a410f0dfbb more get<N> 2022-08-26 14:33:22 -07:00
Alfredo Correa 4ed33afe72 remove deprecated size from ma blas extensions 2022-08-26 14:28:21 -07:00