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614 Commits

Author SHA1 Message Date
Ye Luo 35c23e833e Print SYCL message when enabled 2022-05-04 18:12:12 -05:00
Ye Luo 7c8ef1cac3 Raise CMake minimum to 3.17 
Policy CMP0099 is set to NEW by default.
 2022-05-03 08:00:33 -05:00
William F Godoy 47ecb7033c Minor CI and CMake maintenance 
Bump actions versions
Friendly CMake error message as it happens on Summit with nvhpc
 2022-04-28 13:23:32 -04:00
Ye Luo 4f9415309f Merge remote-tracking branch 'origin/develop' into sycl-allocator 2022-04-25 16:47:24 -05:00
Ye Luo eccabb37df Mandate CMake 3.20 when using SYCL and add a compiler workaround. 2022-04-25 15:23:24 -05:00
Ye Luo 67d91a0fa3 Add MKL::sycl and syclBLAS.hpp placeholder 2022-04-24 22:04:55 -05:00
Ye Luo e41530d353 Default CUDA host compiler as CXX compiler. 
1) Require CUDA 11
2) -allow-unsupported-compiler by default.
 2022-04-22 17:26:57 -05:00
Ye Luo d2304738d9 Lift CUDA/HIP standard to C++17. 2022-04-19 11:12:22 -05:00
Ye Luo 4afb46ccfd Remove ROCM/AOMP workaround. 2022-04-11 21:56:23 -05:00
Paul R. C. Kent 8ef5232226
Merge branch 'develop' into sycl-runtime 2022-04-07 19:49:28 -04:00
Paul R. C. Kent 7e2124b801
Set develop v3.14.9 2022-04-06 17:23:32 -04:00
Paul Kent 801bead310 3.14.0 version number and release notes 2022-04-06 14:25:25 -04:00
Ye Luo c79a7f1998 Add partial OpenMP interop. 2022-03-30 17:35:25 -05:00
Ye Luo dd97174884 Connect SYCL runtime. 2022-03-30 17:35:25 -05:00
Ye Luo d422f3238b Refine macro usage. 
ENABLE_ROCM is a CMake option not a macro. It should not be used in the source codes.
 2022-03-25 13:40:18 -05:00
Ye Luo 5003cad645 Format cmake files. 2022-03-25 10:36:07 -05:00
Ye Luo a6308e3554 Minor cmake cleaning. 2022-02-24 15:56:24 -06:00
Paul Kent 53038ad50e Set dev version 3.13.9 2022-02-16 09:12:07 -05:00
Paul Kent 7ef61ab9d1 Increase version number 2022-02-14 10:00:45 -05:00
Paul R. C. Kent d27e81818c
Merge branch 'develop' into gpaw_converter 2022-02-08 16:43:56 -05:00
Ye Luo 1d3222430e Remove USE_REAL_STRUCT_FACTOR 2022-02-06 13:28:08 -06:00
Juha Tiihonen dd45cbc98a Fix python requirements for GPAW tests 2022-01-28 08:43:36 +02:00
Juha Tiihonen 90f620d976 Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into gpaw_converter 2022-01-25 09:55:22 +02:00
William F Godoy 8e55b9a442 Remove ENABLE_OPENMP in favor of QMC_OMP 
CMake configuration files
Source code pre-processor
 2022-01-20 14:30:00 -05:00
Steven Hahn 51f8281d66 Use check_python_reqs 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2022-01-14 17:51:03 -05:00
Steven Hahn 55b1df65aa Use standard check for python library instead of HAVE_PYSCF 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2022-01-14 16:15:04 -05:00
Ye Luo 4595d71a3c Fix nexus install path. 2022-01-11 20:20:37 -06:00
Ye Luo f4d4fc3bc8 Remove BoostRandom 2022-01-07 11:35:32 -06:00
Ye Luo 287a550084
Merge branch 'develop' into add-qmcrng 2022-01-06 20:01:02 -06:00
Ye Luo 4587bf5a8b Introduce qmc_external_XXX targets. 2022-01-06 09:26:05 -06:00
Juha Tiihonen 9d8be6d19a Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into gpaw_converter 2022-01-04 12:58:24 +02:00
Ye Luo 7982a725ec Set QMC_RNG_BOOST=OFF by default. 2022-01-03 16:36:00 -06:00
Ye Luo 55aec4fd0b Add QMC_RNG_BOOST option. 2022-01-01 14:04:47 -06:00
Steven Hahn d82a7f5c40 Add timestamp to cache name 
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
 2021-12-20 17:36:55 -05:00
Juha Tiihonen 09e0e04807 Relocate GPAW converter tests, refine build conditions 2021-12-20 12:08:23 +02:00
Juha Tiihonen 198d6a98a6 Add CMake dependencies for GPAW4QMCPACK converter 2021-12-20 10:46:58 +02:00
Ye Luo 39a9bd921a CMake fix for NVHPC 21.11 2021-12-11 21:44:06 -06:00
Paul R. C. Kent 36f4498881
Set development version after release to 3.12.9 2021-12-08 16:02:29 -05:00
Paul Kent aea2109be6 v3.12.0 release notes and version number 2021-12-07 14:21:00 -05:00
Kevin Gasperich 2c533a4d1b
add real-space RMG converter to convert4qmc (#3351) 
* started adding RMG to convert4qmc

* replace raw pointer with std::unique_ptr for RMGParser in convert4qmc

* clang-format

* updated docs for RMG converter

* change supertwist handling in RMG converter

* added tests for RMG converter

* removed larger rmg converter test

* added spin-polarized RMG converter test

* add override for two RMGParser functions

* added RMG ctest (WIP)

* cleaned up RMG tests

* shortened rmg vmc test

* added rmg-diamond reference vals

* minor cleanup

* minor cleanup of cmake for RMG

Co-authored-by: Paul R. C. Kent <kentpr@ornl.gov>
 2021-11-03 21:27:16 +00:00
Ye Luo a9e7f91273 Test compile main after compile option setting. 2021-11-03 11:29:36 -05:00
Ye Luo a4e777e674 Turn on ROCM workaround by default. 2021-11-02 12:00:45 -05:00
Ye Luo 21809500cc Set QMC_OFFLOAD_MEM_ASSOCIATED automatically for ROCM. 2021-11-02 10:49:14 -05:00
Ye Luo f3ead65dd2 More offload flag automation for AMD. 2021-11-02 10:36:04 -05:00
Ye Luo 7592098910
Merge branch 'develop' into omp-use-external-memory 2021-11-01 21:09:42 -05:00
Ye Luo beb95184d4 Add more warning and traps. 2021-11-01 15:35:02 -05:00
Ye Luo fef6b26b3b Introduce QMC_OFFLOAD_MEM_ASSOCIATED cmake option. 
Some OpenMP runtime library implementations may not have good interoperability with vendor runtime systems.
The outstanding issue is that a device pointer allocated via OpenMP runtime library cannot be de-referenced in a kernel or vendor library created with the vendor native programming model.
If the reverse way works, namely a device pointer allocated by the vendor native programming model can be de-referenced in OpenMP offload region. We can always allocate memory from the vendor native programming model and associate it to OpenMP runtime.
 2021-10-31 19:34:00 -05:00
Ye Luo f989d122be Harden ROCM in CMake. 2021-10-31 17:32:56 -05:00
Ye Luo 058e446518 Update recipes under config for CUDA change. 2021-09-30 10:06:18 -04:00
Ye Luo b39aea6a78 Set CMAKE_CUDA_ARCHITECTURES early. 2021-09-29 19:06:57 -05:00