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476 Commits

Author SHA1 Message Date
Ye Luo 6da52f15c6 Better MKL cmake handling. 2020-04-11 15:54:49 -05:00
Ye Luo 2c93b82bb9 Enable USE_OBJECT_TARGET to qmcwfs target. 2020-04-06 13:24:31 -05:00
Ye Luo 3903445c91 Workaround linker using OBJECT target. 2020-03-19 08:09:07 -05:00
Mark Dewing 92b03cd64b
Merge branch 'develop' into math-targets 2020-02-13 18:31:35 -06:00
Ye Luo f28267c1db Change residual MPIEXEC to MPIEXEC_EXECUTABLE. 2020-02-13 12:42:42 +08:00
Ye Luo 02415d9568 Add Math::BLAS_LAPACK/FFTW/scalar_vector_functions. 2020-02-08 19:55:57 +08:00
Ye Luo 65609be789 Use MPI::MPI_CXX target and rely on dependency. 2020-02-06 16:40:13 +08:00
Ye Luo 6343c69c4b Refine cmake dependency of internal targets 2020-02-06 13:05:55 +08:00
Peter Doak c00e0bd5e5 fixes from Deiverged Debugging branch 2020-01-17 15:17:52 -05:00
Peter Doak 9504641828 this takes care of the issue for pw2qmcpack tests 2020-01-10 18:27:40 -05:00
Peter Doak 884ee9a7d7 Merge branch 'develop' into fix_forward_decl 2020-01-10 12:12:37 -05:00
Peter Doak e06967fa3b fixes from reviow 2020-01-10 12:11:21 -05:00
Ye Luo 1f0ee3370a remove python command in CMake/python.cmake 2020-01-09 19:48:17 +08:00
Peter Doak 216517f907 CMake change suggested by @markdewing for easier maintainability 2020-01-08 14:38:55 -05:00
Peter Doak d244921231 Added cmake option to supress expensive system level test installs 
nexus actually surpressed in you don't want it installed
 2020-01-08 13:32:17 -05:00
Ye Luo 61d3bd1192
Merge branch 'develop' into pyscf_workflow 2020-01-04 07:26:02 +08:00
Ye Luo 9e431a04e3 Fix parallel testing on bora. 2019-12-20 23:45:09 -06:00
Hyeondeok-Shin 823e0bc393 Add pyscf workflow test 2019-12-19 16:40:59 -06:00
Ye Luo 7c4cfadd1f Allows serial/parallel HDF5 selection in MPI builds. 2019-12-06 17:15:11 -06:00
Paul R. C. Kent c4fe8d177d
Merge branch 'develop' into develop 2019-11-26 17:05:24 -05:00
Kent 2823c63eca Add flags to test script 2019-11-26 14:42:17 -05:00
M. Scot Breitenfeld 447770b782 added MPIEXEC_PREFLAGS for passing flags to MPIEXEC directly before the executable to run 2019-11-25 13:55:20 -07:00
Ye Luo d12bb221a9 Need to propagate the ENABLE_MKL flag. 2019-11-21 13:44:47 -06:00
Ye Luo e900c32913 Remove clang warning suppression. 2019-11-15 09:23:22 -06:00
Ye Luo e9cd83af1a Replace math.h with cmath 2019-11-13 21:17:53 -05:00
Ye Luo 9550791f35 More changes. 2019-11-13 18:36:02 -05:00
Ye Luo 18fff0d8fe Some fix in FindIBMMass 2019-11-13 18:36:02 -05:00
Peter Doak 12a7658f55 Unified check for sincos. First try at checking for power9 2019-11-13 18:36:01 -05:00
Peter Doak a0585156d8 change FindMass to FindIBMMass to make platform specificity clear 2019-11-13 18:36:01 -05:00
Peter Doak b3f3dda578 getting libmassp9 and and libmassvp9 seems worth a 5x speedup Dtables 2019-11-13 18:35:59 -05:00
Ye Luo 7ed4efd188 Allows using system MKL in FindMKL. 2019-11-03 22:51:44 -06:00
Ye Luo f061090d5d Add KE correction in deterministic test. 2019-10-24 17:54:42 -05:00
Ye Luo cd1dc69942 Oops, forgot the define HOSTNAME. 2019-10-16 14:58:34 -05:00
Ye Luo c060201dc5 Use more if defined in ctest_script. 2019-10-14 20:29:11 -05:00
Paul Kent 2e6ad076fb Fix script 2019-10-14 18:38:12 -04:00
Paul Kent 964cc87d05 Update test configuration and fix setting passing for ctest 2019-10-14 13:49:47 -04:00
Graham Lopez aa0271cbb3 add compiler warnings to gnu cmake 2019-10-09 12:33:46 -04:00
Peter Doak 857ec7960b quality of life improvements mem leak and boost header deprications 2019-09-17 18:33:58 -04:00
Graham Lopez 2bc477d7a0 removed remaining ADIOS code 2019-09-10 18:15:46 -04:00
Fionn Malone 9ba85ef5a9 Update flag. 2019-09-09 14:54:57 -07:00
Ye Luo 641df08122 Reorder test execution put unstable last. 2019-08-27 17:47:29 -05:00
Jaron Krogel 565a4095d8 recomment debug test labeling chatter 2019-08-26 13:09:33 -04:00
Jaron Krogel bcc16bdf50 remove unstable label from parent process 2019-08-23 16:09:42 -04:00
Peter Doak bf4e20df42 auto& was more than gcc6 could deal with. 2019-08-15 17:43:17 -04:00
Peter Doak 1498c39c05 file needed to checkatomic support and for libatomic if needed 2019-08-15 16:34:51 -04:00
Paul Kent adf5c04302 Add verbose message function 2019-07-15 14:16:09 -04:00
Paul Kent 27ac31e1aa Use QMC_VERBOSE_CONFIGURATION instead. Update docs. 2019-07-15 11:27:22 -04:00
Paul Kent 2bc462988c Implement flag for test verbosity 2019-07-12 21:03:53 -04:00
Paul Kent 6a6055c0e7 Use standard find package for libxml2 2019-07-01 17:45:23 -04:00
Paul R. C. Kent 0fab7bae60
Merge branch 'develop' into qe_enforcement 2019-05-30 18:01:38 -04:00
Paul Kent fbef14d0a4 Move qe detection to run_qe 2019-05-30 16:42:14 -04:00
Ye Luo 9c4f0c525b Put correct CXX flag for vla 2019-05-30 10:12:48 -05:00
Ye Luo 2ba48c056f Add vla warning with cxx. 2019-05-24 17:56:12 -05:00
Peter Doak 9170001df7
Merge branch 'develop' into nomore-varray 2019-05-23 11:40:28 -04:00
Paul R. C. Kent c0b32eebcb
Merge branch 'develop' into accurate-stopper 2019-05-13 17:39:07 -04:00
Paul R. C. Kent bc0a63bf37
Update abort message 2019-05-13 10:29:26 -04:00
Ye Luo 28b89a7e1c C part is fully VLA free. Treat as error. 2019-05-12 23:05:41 -05:00
Ye Luo 88dd0cabb0 Move glibc version check to GNU. 2019-05-12 21:22:46 -05:00
Ye Luo 85665b68c2 Minor clean up in CMake/IntelCompilers.cmake 2019-05-12 20:15:34 -05:00
Mark Dewing 23fc9fd83e Fix cached variable types in CMake 
New versions of CMake (3.14 at least) complain about cached variable types
that are not one of the expected types (among them are BOOL and STRING - there
is no specific integer type)
 2019-04-24 17:24:52 -05:00
Ye Luo d31f40db38 Minor change. 2019-03-27 16:58:24 -05:00
TApplencourt 486ea231db Fix indentation 2019-03-27 21:36:37 +00:00
TApplencourt 84a53c8e7f Corner case: Cray 2019-03-27 21:08:10 +00:00
TApplencourt e5447c22fd Update with last version 2019-03-27 20:59:53 +00:00
TApplencourt bfaf4a5a8f --mcpu for arm and powerpc 2019-03-27 20:57:52 +00:00
Ye Luo 2ccc10da04 Add ENABLE_CUDA in ctest_script.cmake 2019-03-26 10:51:05 -05:00
Ye Luo 38eff4b8cf Update ctest_script.cmake 2019-03-25 16:41:03 -05:00
Jaron Krogel cbc791a047 extend labeling to unit tests 2019-03-25 15:18:39 -04:00
Peter Doak 9574ad6328
Merge branch 'develop' into offload-spline 2019-03-20 16:44:19 -04:00
Fionn Malone dede1ddabc Pass ARGN to ADD_UNIT_TEST. 2019-03-18 09:52:14 -07:00
Ye Luo 922e3a778c Add offload settings in clang. 2019-03-15 12:12:40 -05:00
Hyeondeok-Shin aee7bcf549
Flag for MPC test is added. 2019-03-14 21:25:16 -05:00
Ye Luo 75367b8d18 Fix CMake/Testlibstdc++ for cmake<3.8 2019-03-13 19:58:11 -04:00
Ye Luo 37aae0db06 Minor change. 2019-03-13 12:01:05 -05:00
Ye Luo 2b57f28f81 Need the CXX14 flag to test libstdc++. 2019-03-12 21:16:06 -05:00
Ye Luo 62609f99df Add a bit more flexibility. 2019-03-08 16:09:08 -06:00
Ye Luo d7bdfddbf0 Merge remote-tracking branch 'origin/develop' into offload-spline 2019-03-07 08:39:09 -06:00
Ye Luo 30249aad10 Put more clear cmake status message. 2019-03-05 13:52:02 -06:00
Ye Luo 84d4cb0d1d Check compiler and libstdc++ compatibility 2019-03-05 13:52:02 -06:00
Peter Doak 853f9fdc97 removing GPU_XRAY_TRACE macro and cmake option XRAY_GPU_MOST 2019-03-05 10:36:01 -05:00
Ye Luo 8f9a31a3ad Revert the GNU setting changes from a previous PR. 2019-02-28 10:00:40 -06:00
Ye Luo b11347191f Add ENABLE_OFFLOAD 2019-02-04 21:50:09 -06:00
mmorale3 1b795f685a Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into device_implementation 2019-01-23 17:20:15 -08:00
Ye Luo c0cb2675da
Merge branch 'develop' into LLVM_ASAN_SUPPORT 2019-01-22 11:19:53 -06:00
Ye Luo f75140ede8 Clean up XL configuration and workaround a bug. 2019-01-21 04:55:50 -05:00
mmorale3 bd71f15353 working on Propagator, still in progress 2019-01-18 09:48:15 -08:00
Peter Doak 377b8bbd54 Cleanup and text for "Learn how to C++ with QMCPACK" 2019-01-17 21:49:23 -06:00
Peter Doak f9dba1762d removing useless comment 2019-01-17 20:20:11 -06:00
Peter Doak 9881c1d02f support for llvm ASAN use -DLLVM_SANITIZE_ADDRESS=1 
MSAN is also included but
 2019-01-17 17:17:37 -06:00
Fionn Malone 5bbea28e30 Extract AFQMC energy estimator. 2019-01-06 17:52:56 -08:00
Paul Kent 6afa0ff2af Remove more legacY 2018-12-27 09:25:52 -05:00
Ye Luo fe6024d605 Fix Ni and O pseudo softlink. 2018-12-14 00:24:04 -06:00
Mark Dewing 43c38f8963 Fix PGI compiler build with GCC 7 
Move the CMake C++ standard settings before the compiler-specific configuration files.
The compiler configs can then override these settings if necessary.
 2018-12-11 17:15:22 -06:00
Mark Dewing 54c24ebd3d Update minimum version check on GCC and Clang 
Update to the minimum versions that support C++14
 2018-12-10 09:03:07 -06:00
Mark Dewing ca8ba42c7b Update version check in IntelCompilers.cmake 
Remove the Intel compiler version check from the main CMakeLists.txt file and
update the existing version check to 18.0 and higher.
 2018-12-10 08:46:54 -06:00
Ye Luo a4e530e032 Move test scripts from utils to tests/scripts 2018-11-29 11:59:21 -06:00
Ye Luo b27b2cac09 Using 16 cores at maximum for performance tests 2018-11-28 14:37:23 -06:00
Ye Luo d43a651b43 Mark all the steps of QE tests with the converter label. 2018-11-19 16:49:24 -06:00
Ye Luo aa9541e505 Needs to explicitly add default track. 2018-11-19 13:53:38 -06:00
Ye Luo 697e82d63e Add test label converter 2018-11-16 00:48:08 -06:00