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122 Commits

Author SHA1 Message Date
Ye Luo d624b52879 Fix NVHPC builds. 2023-06-08 15:52:19 -05:00
Ye Luo 88adf65eee Add Intel offload flags in CMake. 2023-06-08 18:52:10 +00:00
Ye Luo 3185623eee Add OpenMP offload CMake bits for NVHPC. 2023-06-08 13:20:18 -05:00
Ye Luo 224ef281fa Make CCE fortran work with OpenMP offload. 2023-06-07 18:36:35 -04:00
Ye Luo fa9da44e4b Add OpenMP offload configuration for gcc. 2023-06-07 13:46:42 -05:00
Ye Luo b01dc36885 Merge branch 'cce' into 'develop' 
Add CMake customization for the Cray Fortran compiler

See merge request QEF/q-e!2080
 2023-05-10 20:59:10 +00:00
Ye Luo baaeac4db5 Warning user Cray Fortran is not ready for production use. 2023-05-09 17:32:32 -04:00
Ye Luo e9242e01a5 Introduce Cray compiler (CCE ftn) customization. 2023-05-08 17:37:00 -04:00
Ye Luo cf74c944fe Make vanilla scalapack search as the fallback. 2022-10-19 17:39:34 -05:00
Ye Luo 061b55ad1e [CMake] fix xcf03 dependency on xc. 2022-06-05 09:39:44 -05:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Pietro Delugas 808f8dd6f1 Merge branch 'environ-coupling' into 'develop' 
Environ coupling

See merge request QEF/q-e!1799
 2022-04-07 15:23:47 +00:00
Edan Bainglass 142fb86873 Added CMAKE support 2022-03-31 13:41:58 -05:00
Ye Luo bd8a81a967 Stop NVHPC 21.11-22.2 with OpenMP and OpenACC combo. 2022-03-07 11:29:41 -06:00
Ye Luo fb095a3fcb Protect 'single' and "double" quotes. 2022-02-24 16:43:37 -06:00
Daniele Cesarini eaee37d32f Distilled path suffixes 2022-02-16 16:24:07 +01:00
Daniele Cesarini ed144104cf Added CMake finder for external libraries 2022-02-16 12:53:33 +01:00
Ye Luo f8e7b3699e Remove eigensolver_gpu submodule and its CMake ref. 2022-02-04 13:05:03 -06:00
Minoru Otani 3065b892ed fix NVHPC backslash issue 2021-12-29 16:08:39 +09:00
Ye Luo 4b80c1cd65 Restrict git log print to first characters. 2021-11-25 09:53:00 -06:00
giannozz 065e601809 Merge branch 'print-gitinfo' into 'develop' 
Add git info printout

See merge request QEF/q-e!1639
 2021-11-23 21:22:30 +00:00
Pietro Delugas 028b48cd43 Merge branch 'merge_request_cp_openacc' into 'develop' 
Furthering CUDA acceleration of CPV with mixed approach openACC/CUDA-Fortran

See merge request QEF/q-e!1600
 2021-11-22 11:01:14 +00:00
Ye Luo f36bae7947 Add git info printout. 
Program PWSCF v.6.8 starts on 21Nov2021 at 22:46:22
        Git branch: develop
        Last git commit: 3d23547afcb7d00aadec64d65438f1f1849e5a61-dirty
        Last git commit date: Sun Nov 21 15:37:37 2021 +0000
        Last git commit subject: Merge branch check-nvfortran-flags into develop
 2021-11-21 23:13:31 -06:00
Pietro Davide Delugas 6e06d6ca7d fixing cp compilation for intel compiler 
make veryclean removes MBD build directory

if not removed during configure the presence of MBD may cause compilation failure

fixing missing initialization in CPV/src/stress.f90

cleanup of CPV/src/potentials.f90
 2021-11-20 20:46:25 +01:00
Ye Luo 359e6d22b1 Propagate GPU target info to OpenACC as well. 2021-11-20 13:25:13 -06:00
Ye Luo 9fa77942e2 Check NVFORTRAN_CUDA_CC and NVFORTRAN_CUDA_VERSION together. 2021-11-20 12:25:12 -06:00
Pietro Delugas 5f9ebda198 Merge branch 'Vxc_on_gpu2' into 'develop' 
Vxc on gpu

See merge request QEF/q-e!1630
 2021-11-20 16:34:19 +00:00
Ye Luo 5f2ea12796 Add a CMake version check for OpenACC. 2021-11-14 21:03:19 -06:00
fabrizio22 657992eacb beef_acc - openacc_c compilation fixes 2021-11-11 10:04:11 +01:00
fabrizio22 7e613b3e9a beef_acc - acc flag added to C compiler 2021-11-11 10:04:11 +01:00
Ye Luo 4841273f08 Add initialize_external_repos.sh. 2021-11-07 15:50:50 -06:00
Ye Luo ec69857974 Introduce CMake options to configure nvfortran. 2021-09-02 22:48:49 -05:00
Ye Luo e8fb61650f Allow setting QE_CPP for an alternative C preprocessor. 2021-07-20 12:54:34 -05:00
Ye Luo f74cfd93e1 Change -acc handling in CMake. 2021-07-15 23:12:34 -05:00
Ye Luo 87bd09f5ee Add OpenACC switch in CMake. 2021-07-09 22:46:28 -05:00
Ye Luo 0492a88de6 Clean up FindELPA. 2021-06-14 09:04:20 -05:00
Ye Luo daef299bf2 Merge remote-tracking branch 'origin/develop' into add-unit-test-runner 2021-05-23 16:28:20 -05:00
giannozz c90ef57678 Merge branch 'add-sanitizer' into 'develop' 
Fix a minor memory leak and LAXlib/test.f90 issues

See merge request QEF/q-e!1428
 2021-05-23 20:41:16 +00:00
Ye Luo 69fbdcb0b1 Add unit test runner. 2021-05-23 09:58:06 -05:00
Ye Luo 01e6c5d727 Remove non-existing sanitizers in gfortran. 2021-05-23 08:40:12 -05:00
Ye Luo 2a5b501d33 Move GNU options to GNU configure file. 2021-05-22 16:53:21 -05:00
Ye Luo fd4abf5fbe Update comments. 2021-05-18 01:41:38 -05:00
Ye Luo 01608d851f Only fetch necessary parts. 2021-05-18 00:58:11 -05:00
Ye Luo dbf306d739 Enable CMake support when source is not git repo. 2021-05-18 00:18:29 -05:00
Ye Luo d146e25482 Only link requested FFTW components. 
FFTW components may be cached in a previous cmake invocation.
Only those got requested should be linked.
Reproducer:
cmake -DQE_FFTW_VENDOR=FFTW3 -DQE_ENABLE_OPENMP=ON ..
cmake -DQE_FFTW_VENDOR=FFTW3 -DQE_ENABLE_OPENMP=OFF ..
The second cmake still adds libfftw3_omp
 2021-05-09 14:06:51 -05:00
Ye Luo e429c040d3 Workaround nvfortran O3 bug in CMake Release build. 2021-04-18 17:57:37 -05:00
Daniele Cesarini 6de9b6eb46 CMAKE: Cuda flag refactoring for NVHPC > 20.7 2021-04-10 14:20:16 +02:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Ye Luo a3f3f71860 Add missing target_link_libraries in ESSL case. 2021-03-10 22:42:36 -06:00
toxa81 9395493fdd fixes to the FindLibxc logic 2021-03-05 17:39:55 +01:00