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244 Commits

Author SHA1 Message Date
Paolo Giannozzi 7ca5d92615 Fix for weird MPI crash 
Apparently on some MPI libraries you should not try to free a nonexistent
communicator. Should fix issue #532.
 2022-08-15 19:36:39 +02:00
Pietro Delugas 49e5ba9176 add function to compute workers of each block 
as created by block_distribute
 2022-07-22 16:43:53 +02:00
Ye Luo f8e7b3699e Remove eigensolver_gpu submodule and its CMake ref. 2022-02-04 13:05:03 -06:00
Paolo Giannozzi 45cc8753c3 Missing protection for CUDA variables 2022-02-04 16:49:47 +01:00
Paolo Giannozzi d262aca3cb Support for CUDA EIGENSOLVER removed 2022-02-04 15:39:13 +01:00
Paolo Giannozzi 35b51e4fc3 Cleanup of laxlib tests: use laxlib_parallel_include instead of module mpi, 
not always compiled for the same compiler. Closes issue 380.
 2022-01-06 22:34:27 +01:00
Ye Luo ad86965d68 Merge branch 'test_LAXlib' into 'develop' 
LAXlib comment

See merge request QEF/q-e!1621
 2021-11-22 18:37:02 +00:00
Ye Luo 70ab5d42e1 Remove never used world_cntx in LAXlib 2021-11-12 19:45:23 -06:00
Ye Luo 13e00cc76f Respect communicator when initializing laxlib. 2021-11-12 19:30:18 -06:00
Oscar Baseggio 52dc2dfa99 fix LAXlib/ptoolkit.f90 2021-11-10 11:53:17 +01:00
Oscar Baseggio 430bff52a2 patch for FORD comments 2021-11-10 10:46:54 +01:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Oscar Baseggio f1b2d557b2 fix segmentation fault for intel compiler, fix the tester algorithm 2021-10-12 12:04:04 +02:00
Oscar Baseggio 38543b4350 fix tests for LAXlib in LAXlib/tests/ 2021-10-12 12:04:04 +02:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Ye Luo cae2e0fdca Add a unit test for LAPACK zdotc. 2021-07-17 00:28:43 -05:00
giannozz 1760281527 Merge branch 'cusolver-fix' into 'develop' 
Initialize CUSolver only once

Closes #283

See merge request QEF/q-e!1479
 2021-07-09 17:24:11 +00:00
Paolo Giannozzi 90a0de8e13 Small fixes for "pedantic" compilation 2021-07-05 22:22:53 +02:00
Pietro Bonfa 2ad5b4244a OMP safety check moved outside initialization 2021-07-05 20:33:51 +02:00
Pietro Bonfa 2a429c78ef Saving CUSolver handle. Fixes #283. 2021-07-05 18:12:41 +02:00
Ye Luo 54f46aa7f3 Fix missing cuda library dependencies 2021-06-17 16:28:56 -05:00
Paolo Giannozzi 963cccd595 Unneeded error replaced by warning 2021-06-15 18:47:27 +02:00
Ye Luo ce8fec50c8 Test cusolver Zhegvdx instead of a warning blindly. 2021-05-25 09:02:57 -05:00
Ye Luo 6856f016d0 Better test_qe_lax test sizes. 2021-05-23 16:31:07 -05:00
Ye Luo daef299bf2 Merge remote-tracking branch 'origin/develop' into add-unit-test-runner 2021-05-23 16:28:20 -05:00
Ye Luo 69fbdcb0b1 Add unit test runner. 2021-05-23 09:58:06 -05:00
Ye Luo c11c70909b Correct timer. 2021-05-22 19:00:01 -05:00
Ye Luo 004e8204b2 Fix LAXlib/test.f90 in non-MPI case. 2021-05-22 16:27:59 -05:00
Ye Luo 7fd7b86f14 Fix shared lib. 2021-05-16 01:10:45 -04:00
Ye Luo 0016a9fe0f qe_lax should depend on qe_lapack. 2021-05-15 00:29:25 -04:00
Ye Luo 01a13df4b2 Relocate unit tests. 2021-05-02 14:43:11 -05:00
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 961f50b7f5 Reduce QE_ENABLE_LAXLIB_CUSOLVER requirement to CUDA 10.1 2021-03-10 22:42:07 -06:00
Victor Yu 351f4871fe Clean up redundant ELPA preprocessing flags 
__ELPA_2017, __ELPA_2018, __ELPA_2019, and __ELPA_2020 were removed. Now
we have three:

* __ELPA_2015: compatible with ELPA 2015.x, 2016.05
* __ELPA_2016: compatible with ELPA 2016.11, 2017.x, 2018.05
* __ELPA (default): compatible with ELPA 2018.11, 2019.x, 2020.x
 2021-03-08 10:45:32 -08:00
Victor Yu 69d42a40eb Improve support for recent versions of ELPA 
* Always ask for error code when calling elpa_deallocate and elpa_uninit.
  Depending on the version and configure options of ELPA, the error code
  may or may not be optional.
* Update doc and configure to reflect that ELPA 2020.x is supported.
 2021-03-07 21:26:19 -05:00
Ye Luo 35ad49ead2 Let nvfortran decide what cudatoolkit to use. 2021-01-31 18:08:57 -06:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Daniele Cesarini d462b73a6a Fixed cmake files for cpu-gpu merge 2021-01-23 12:42:52 +01:00
Pietro Delugas db0da8b0d9 Merge branch 'merge_qegpu' into HEAD 2021-01-22 17:20:50 +01:00
Paolo Giannozzi b71754532d Doc: one misspell fixed, reference to github repository added 
Only needed libraries used in Makefile for LAXlib
 2021-01-22 12:55:33 +00:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Pietro 499251fe25 In the HP postprocessing routine added some explanations 
how to solve the problem of missing elements during the
reconstruction process of the response matrix chi.
 2020-11-18 16:29:39 +00:00
Paolo Giannozzi 9ea6196fc6 I think that ESSL (not LINUX_ESSL) is definitely obsolete 2020-10-28 16:45:44 +00:00
Pietro Bonfa a53816c4de Now QE and QEGPU have the same makefiles! No more conflicts, yuppie! 2020-10-19 16:00:37 +02:00
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
Pietro afe89dfbc6 Using new devxlib global buffers in LAXlib. A comments describes the compiler flag that disentangles the two libraries. 2020-10-17 14:17:34 +00:00
Pietro Bonfa 1a4df64ffe Merge branch 'develop' into syncqe 2020-10-04 16:33:16 +02:00
Ye Luo ccb30bc8db Fix unit tests. 2020-09-30 23:14:23 -05:00
Ye Luo 8d7b692508 Move executables and static archives to bin lib 2020-09-30 13:42:46 -05:00