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494 Commits

Author SHA1 Message Date
Paul Kent c76676542e Improve QE detection 2021-03-01 16:11:13 -05:00
Mark Dewing 6bb41444ee Fix USE_NVTX_API option 
The CMAKE_DEPENDENT_OPTION macro tokenizes the conditional on spaces, which is
different than how the IF statement tokenizes. In order to handle
parentheses correctly, there must be space between the parenthesis and adjacent text.

That argument joins list elements in an implicit-AND, so it could also
be written as "ENABLE_TIMERS;QMC_CUDA OR ENABLE_CUDA" and avoid
parentheses altogether.

For more discussion, see
https://discourse.cmake.org/t/cmake-dependent-option-with-complex-conditionals/2793
 2021-02-23 10:05:41 -06:00
Paul Kent 589d2a7ed3 Reduce soa references 2021-02-16 10:44:45 -05:00
Ye Luo c41b5e7856 Fix cmake. 2020-12-19 21:17:58 -06:00
Ye Luo 99257d9007 Update VTune handling in cmake. 2020-12-19 15:42:18 -06:00
Ye Luo 696a169481 Print python actions in cmake when verbose printing is requested. 2020-12-11 14:51:43 -06:00
Paul R. C. Kent 3d4d349a49
Stronger warning message 2020-11-13 11:36:58 -05:00
Ye Luo 89f5af7913 Minor fix. 2020-11-13 10:22:13 -06:00
Ye Luo 4ef4186408 Revert to C++14. 2020-11-13 00:33:00 -06:00
Ye Luo 7a74902e1d Add C++17 standard library check. 2020-11-12 15:40:24 -06:00
mmorale3 12725377de
Merge branch 'develop' into cxx17-by-default 2020-11-12 10:04:53 -08:00
Ye Luo b80b9dd774 Use C++17 2020-11-11 23:31:13 -06:00
Mark Dewing c6cd1e3f7e Add NVTX calls for timers 
Use NVTX calls to allow timer regions to show up on NVidia profiling
tools.
These also work with OpenMP offload.  The CMakeLists.txt file has been
updated to allow USE_NVTX_API with ENABLE_OFFLOAD.  This may require
CUDA_TOOLKIT_ROOT_DIR to be specified when running cmake.
 2020-11-11 17:17:05 -06:00
Paul R. C. Kent 5632412374
Update patch number following release 2020-11-10 17:59:15 -05:00
Paul Kent 6b90043f04 Increase version number, update release notes for 3.10.0 2020-11-10 14:47:46 -05:00
Ye Luo 961e1568c9 Require 3.14 if USE_OBJECT_TARGET is in use. 2020-11-04 19:45:18 -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 586105201d More cached bool to OPTION. 2020-10-27 22:05:46 -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
Ye Luo 69ce87fd7f Remove cray-libsci treatment. 2020-10-18 16:46:53 -05:00
Peter Doak daf2082a1d Merge branch 'develop' into dmc_population_cont 2020-09-22 17:03:35 -04:00
Peter Doak 080927b178 cleanup, documentation and limiting of certain checks to develop time 2020-09-21 20:37:08 -04:00
Fionn Malone 263062a71b Link to amdhip64. 2020-09-21 16:36:00 -07:00
Fionn Malone 3f87c96454 Remove -lhip_hcc from CMakeLists for rocm/3.7.0 2020-09-18 15:09:01 -07:00
Fionn Malone 53adcfeb1b Remove __HIP_PLATFORM_HCC__ from CMakeLists 
Causes warnings with hipcc as being redefined.
 2020-09-18 15:04:52 -07:00
Ye Luo e75a9b8045 Build with timers by default but at level none. 2020-09-02 11:32:19 -05:00
Ye Luo 254ccb86a2 Add ENABLE_OFFLOAD to docs. 2020-08-21 14:05:07 -05:00
Ye Luo 0ed2cacf44 Allow MVAPICH2 >=2.4 which fixed the aligned_alloc. 2020-07-29 15:01:01 -05:00
Ye Luo 7deff6cf4f Default CUDA_PROPAGATE_HOST_FLAGS to OFF. 2020-06-26 22:31:36 -05:00
Ye Luo d80b726059 Remove hard-coded CUDA_PROPAGATE_HOST_FLAGS option 2020-06-26 21:44:05 -05:00
Ye Luo b263c0ea43 Using consistent hip/hip_runtime.h 2020-06-23 00:56:34 -05:00
Ye Luo 4e20e2c5e6 Merge remote-tracking branch 'github/develop' into add_init_hip_cmake 2020-06-23 00:46:02 -05:00
Ye Luo c440d9d7a5 Add ENABLE_HIP and ENABLE_ROCM to cmake. 2020-06-23 00:44:19 -05:00
Ye Luo fc1d9e1b8c Split MASS and MASSV handling. 2020-06-20 17:36:09 -05:00
mmorale3 b8a49077bb
Merge branch 'develop' into add_init_hip_cmake 2020-06-17 21:01:12 -07:00
Fionn Malone d5de6f5aaa ROCM_PATH -> ROCM_ROOT. 2020-06-15 14:40:08 -07:00
Fionn Malone 4db4cbd54a Remove HIP_PATH. 2020-06-15 14:37:56 -07:00
Ye Luo bd42e903ef Check compiler named 'CC' only on CrayPE. 2020-06-15 12:51:58 -05:00
Ye Luo be43256d6a Warn user if CC is not used on a Cray machine. 2020-06-15 11:50:46 -05:00
Ye Luo e75cfc73bd Fix and update Theta. 2020-06-13 01:54:37 -05:00
Fionn Malone 4afd2de366 Update main CMakeLists. 2020-06-12 22:47:36 -07:00
Ye Luo bf5878806f Change to explicit CrayPE handling. 
via -DCMAKE_SYSTEM_NAME=CrayLinuxEnvironment cmake option
 2020-06-12 21:59:58 -05:00
Paul Kent a6ce91d57c Change default CUDA architecture to Volta 2020-06-10 13:49:32 -04:00
Ye Luo a7cf7b8d45 Update USE_OBJECT_TARGET CMakeLists.txt 2020-06-09 10:43:26 -05:00
mmorale3 a90f9d122e working on fixing cuda clang errors 2020-05-25 00:16:44 -07:00
Paul Kent 9d13593fae Friendly PySCF import check 2020-05-14 18:59:20 -04:00
Fionn Malone e1ba0565c1 Remove reference to PYSCF_BIN. 2020-05-13 15:06:21 -07:00