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476 Commits

Author SHA1 Message Date
Paul Kent 53ab9bb98a Checks plus fix 2021-02-26 13:42:10 -05:00
Paul Kent 589d2a7ed3 Reduce soa references 2021-02-16 10:44:45 -05:00
Ye Luo 29991e2e80 Fix no-MPI case. 2021-02-15 14:30:07 -06:00
Ye Luo d8ef236439 Use of GPU resource lock covers legacy CUDA. 2021-02-15 10:49:01 -06:00
Ye Luo 90984c2692 Lock gpu resource when offlaod is enabled. 2021-02-15 09:51:43 -06:00
Ye Luo 020a0fdbd1 Fix serial build running QE workflow. 2021-02-10 18:37:27 -06:00
Ye Luo 85b79c3b41 Update Clang and GNU offload flags. 2021-01-28 20:57:05 -06:00
Mark Dewing fa4c4600ea Add equilibration option to run and check 
Add EQUILIBRATION parameter to the QMC_RUN_AND_CHECK_CUSTOM_SCALARS to
pass through to the check_scalars.py call (the -e option).
To be used with deterministic tests with only one block.

Side note - switching to all named parameters makes changes like this
so much easier.
 2021-01-14 11:57:40 -06:00
Paul Kent c4d6bd7876 Add ccECP 2021-01-04 09:19:04 -05:00
Ye Luo 87ce03de72 One more file. 2020-12-15 18:40:10 -06:00
Ye Luo e4e9f15828 More rename. 2020-12-15 18:40:10 -06:00
Ye Luo 8194e2087e Selective I/O operation in tests. 2020-12-15 18:40:10 -06:00
Ye Luo 696a169481 Print python actions in cmake when verbose printing is requested. 2020-12-11 14:51:43 -06:00
Ye Luo 9e3be42976 Add NVIDIA HPC compiler OpenMP offload options. 2020-12-11 14:51:16 -06:00
Ye Luo d5e336760c Guard Clang C++17 and AFQMC in cmake. 2020-12-07 16:09:25 -06:00
Ye Luo 66eed1ff3f More traps for bad combo of Intel and libstdc++. 2020-11-17 09:33:40 -06:00
Paul R. C. Kent 9828882846
More verbose library not-found messages 2020-11-13 11:34:35 -05:00
Ye Luo 89f5af7913 Minor fix. 2020-11-13 10:22:13 -06:00
Ye Luo d99736b722 Block old libstdc++ for intel. 2020-11-13 10:14:36 -06:00
Ye Luo 7a74902e1d Add C++17 standard library check. 2020-11-12 15:40:24 -06:00
Ye Luo 13e29fc224 Raise GCC minimal to 7.0 2020-11-11 23:33:02 -06:00
Ye Luo 296c09d1ee Raise cmake minimum to 3.12 2020-11-04 19:45:11 -06:00
Ye Luo d3c1cef7d7 Use serial MKL with non Intel compiler by default. 2020-10-30 23:00:04 -05:00
Ye Luo 20c94e70d9
Merge branch 'develop' into better-mkl 2020-10-28 22:25:39 -05:00
Ye Luo 1068556f66 Remove ENABLE_MKL in docs and test scripts. 2020-10-28 22:18:24 -05:00
Jaron Krogel 6778573d2f more compact symbolic linking 2020-10-28 08:31:46 -04:00
Ye Luo 774155b1c1 Minor change. 2020-10-27 21:51:06 -05:00
Ye Luo b3ebc3a74a Simplify MKL header detection. 2020-10-27 19:43:12 -05:00
Ye Luo 3184605c01 Make MKL detection robust. 2020-10-27 19:17:18 -05:00
Ye Luo b1fada428b No need of ENABLE_MKL 2020-10-27 02:25:14 -05:00
Jaron Krogel 71478acac9 final fix to link 2020-10-26 16:37:55 -04:00
Jaron Krogel 4b7526fddc add deterministic test for vmc spin density 2020-10-22 12:45:17 -04:00
Ye Luo 1baf4f9de6 Raise clang minimal version to 7. 2020-10-15 16:06:57 -05:00
Ye Luo 9a5a9732f6 Raise Intel compiler minimal requirments. 2020-10-13 10:44:18 -05:00
Mark Dewing 9aa0781f15 Add initial parameter gradient test 
The system is a Helium atom with a bspline e-e jastrow with 4 parameters.

The test uses a new QMC_RUN_AND_CHECK_CUSTOM_SCALAR function.
This test uses the --name, --ref-value, --ref-error options to
check_scalars.py added in #2640 in order to test arbitrarily named
values.
The new function uses named arguments that are handled with
cmake_parse_arguments. This should make it easier to add new
functionality via new named arguments in the future.
 2020-10-08 14:59:44 -05:00
Ye Luo 7928bb412b Use -Wmisleading-indentation only for clang >=10 2020-09-09 10:06:42 -05:00
Ye Luo bae0f4aabe Update compare_gcov.py 2020-09-08 15:45:22 -05:00
Ye Luo c6060440de Add exceptions to -Wall. 2020-09-07 16:32:04 -05:00
Ye Luo 490544c590 Turn on -Wall in clang. 2020-09-07 13:56:30 -05:00
Ye Luo 80072c28dc Add Clang warning. 2020-09-07 13:31:48 -05:00
Ye Luo 64065cf65a Symlink all files in test folders. No subdirectory. 2020-08-30 14:23:45 -05:00
Ye Luo 616d93dad9 Update docs. 2020-08-21 15:45:38 -05:00
Ye Luo 9c8837df46 Cleaner offload flag. 2020-08-21 14:25:59 -05:00
Ye Luo eac7db7c5e Require high prec sqrt with mixed precision Intel. 2020-07-06 12:29:10 -05:00
Paul R. C. Kent e603033ef8
State reason for addition 2020-06-22 15:33:13 -04:00
Ye Luo fc1d9e1b8c Split MASS and MASSV handling. 2020-06-20 17:36:09 -05:00
Ye Luo 64e58b11e4 Add opt levels in CMake for Clang on Power. 2020-06-20 16:47:04 -05:00
Ye Luo 148bfa08e8 Enable CTEST_USE_LAUNCHERS for nighlty tests. 2020-06-15 15:51:12 -05:00
Ye Luo e75cfc73bd Fix and update Theta. 2020-06-13 01:54:37 -05:00
Ye Luo bf5878806f Change to explicit CrayPE handling. 
via -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment cmake option
 2020-06-12 21:59:58 -05:00