scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
20,270 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

183 Commits

Author SHA1 Message Date
Ye Luo 3e18af5e91 Add QE_ENABLE_MPI_GPU_AWARE for CUDA aware MPI 2021-06-22 00:39:47 -05:00
Ye Luo 54f46aa7f3 Fix missing cuda library dependencies 2021-06-17 16:28:56 -05:00
Ye Luo 0492a88de6 Clean up FindELPA. 2021-06-14 09:04:20 -05:00
Riccardo Bertossa e940f5547a Merge branch 'develop' of https://gitlab.com/QEF/q-e into 3pt 2021-06-01 19:03:46 +02:00
Riccardo Bertossa d362ff4b09 [QEHeat] added CMakeLists.txt 2021-06-01 17:09:27 +02:00
Oscar Baseggio 1ee3bebd55 apply patch to fi CMakelists.txt files 2021-05-31 08:50:23 +02:00
Baseggio 898e2ec093 fix CMakeLists.txt and TDDFPT/CMakeLists.txt 2021-05-28 16:26:09 +02:00
Ye Luo 2f60661e45 Merge branch 'cmake-phonon' into 'develop' 
[CMake] add missing PHonon executables.

See merge request QEF/q-e!1431
 2021-05-27 01:39:10 +00:00
Ye Luo bcec46e658 Add missing PHonon executables. 2021-05-24 14:17:29 -05:00
Ye Luo 7d10d9c734 Print out MPI runner info. 2021-05-23 22:30:46 -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 de87329a66 [CMake] Fix Doc compilation. 2021-05-23 10:27:13 -05:00
Ye Luo 69fbdcb0b1 Add unit test runner. 2021-05-23 09:58:06 -05:00
Ye Luo 2a5b501d33 Move GNU options to GNU configure file. 2021-05-22 16:53:21 -05:00
Ye Luo b3bb3632f1 Add QE_ENABLE_SANITIZER CMake option. 2021-05-22 16:27:03 -05:00
Ye Luo fd4abf5fbe Update comments. 2021-05-18 01:41:38 -05:00
Ye Luo dbf306d739 Enable CMake support when source is not git repo. 2021-05-18 00:18:29 -05:00
Ye Luo 84b1805978 Check ZHPEV explicitly beyond FindLAPACK 2021-05-15 00:29:53 -04:00
Ye Luo 01a13df4b2 Relocate unit tests. 2021-05-02 14:43:11 -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
toxa81 19adcf21bd add a status message 2021-03-05 18:10:09 +01:00
toxa81 9395493fdd fixes to the FindLibxc logic 2021-03-05 17:39:55 +01:00
toxa81 7ac0a4e6b2 add FindLibxc module 2021-03-04 00:20:10 +01:00
Ye Luo 34f6e7c653 Require libxc Fortran component. 2021-02-20 15:52:26 -06:00
giannozz 37e049ef78 Merge branch 'libxc-cmake' into 'develop' 
cmake with latest libxc release 5.1.2

See merge request QEF/q-e!1337
 2021-02-20 20:44:35 +00:00
fabrizio22 2a91940e52 cmake with libxc 5.1.2 - adjustments 2021-02-17 16:06:18 +01:00
fabrizio22 56182d55ea cmake with latest libxc release 5.1.2 2021-02-16 16:04:23 +01:00
Paolo Giannozzi 122caa6dd9 More ARMLib FFT removal 2021-02-13 10:07:35 +01:00
Ye Luo 00b5d753fa Remove nvcc check. 2021-01-31 18:09:06 -06:00
Ye Luo 35ad49ead2 Let nvfortran decide what cudatoolkit to use. 2021-01-31 18:08:57 -06:00
giannozz 9bcb7ce91f Merge branch 'add-ctest-run-without-check' into 'develop' 
[CMake]  keep both dependency logic in ctest

Closes #270

See merge request QEF/q-e!1299
 2021-01-29 13:57:00 +00:00
Ye Luo cfe5587a53 Turn on tests in CMake by default. 2021-01-28 19:26:34 -06:00
Ye Luo 61c435996c Merge branch 'nvtx_mr' into 'develop' 
adding the calls to nvidia profiler plugin in the main code

See merge request QEF/q-e!1293
 2021-01-29 00:04:56 +00:00
Pietro Delugas 703eb71f24 [CMake] PROFILE_NVTX allowed only if cuda toolkit is found 
suggestion of @danielecesarini
 2021-01-28 18:53:13 +01:00
Pietro Delugas 5854e5d4ba more appropriate way to set up the linking option for NVTX 
thanks to @danielecesarini
 2021-01-28 12:15:14 +01:00
Pietro Delugas e36cb4cfa5 completin MR with changes suggested by reviewers 2021-01-27 00:19:34 +01:00
Pietro Delugas 747bbf0d76 adding the calls to nvidia profiler plugin in the main code 
they plugin is compiled only whe the __NV_PROFILE preprocessor file is defined.
 2021-01-25 15:35:37 +01:00
Ye Luo 5214bd33ed Merge branch 'develop' into add-ctest-run-without-check 2021-01-24 11:25:18 -06:00
Ye Luo d2525481ab Remove non-exist target. 2021-01-24 11:24:41 -06:00
Ye Luo 69c2133395 Fix ctest MPI. 2021-01-24 11:06:33 -06:00
Ye Luo 9d2e6cfaee Add test-suite to ctest. No result checking so far. 2021-01-24 11:06:33 -06:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
fabrizio22 a04015ceff XClib - cmake fix 2021-01-06 15:38:31 +01:00
joshuadelliott ed893dc425 Merge branch 'develop' into 'gwl_Www' 
# Conflicts:
#   GWW/CMakeLists.txt
 2020-11-24 10:45:38 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
joshuadelliott 3f4cdb3a16 Merge branch 'develop' into 'gwl_Www' 
# Conflicts:
#   FFTXlib/CMakeLists.txt
 2020-11-23 08:08:14 +00:00