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1218 Commits

Author SHA1 Message Date
Paolo Giannozzi bc09999255 Lapack usage simplified 2022-03-23 10:09:25 +01:00
Paolo Giannozzi 1b74b4e739 More Cray tweaking 2022-03-19 15:06:06 +01:00
Paolo Giannozzi b31154efbd Cray compiler ftn is checked only if ARCH=craype 2022-03-17 22:16:11 +01:00
Paolo Giannozzi 32c343ed41 Some more tweakings for Cray 2022-03-16 21:28:09 +01:00
Riccardo De Gennaro 3891374ee9 Cleaning up PP 2022-03-16 17:44:20 +00:00
Paolo Giannozzi 09f1788654 It's "craype", not "crayxe" 2022-03-16 04:36:00 -05:00
Paolo Giannozzi 51575dc8bb Better FFTW3 detection 2022-03-16 03:48:47 -05:00
Paolo Giannozzi 35d7d6a743 Small fixes for recent cray machines 2022-03-15 03:02:46 -05:00
Paolo Giannozzi 696eaee3a5 Some cleanup, tentative update for crays 2022-03-10 14:54:27 +01:00
Paolo Giannozzi 8cb490f34b Illogic logic fixed 2022-03-08 08:19:22 +01:00
Paolo Giannozzi 1fe7ab237c Oops, bad link 2022-03-07 21:57:57 +01:00
Paolo Giannozzi bc3644efba Configure cleanup 
1. Check for bad NVHPC versions
2. No reason to run configure and to generate a new make.inc for devxlib:
   the general QE one does the job with a small change (-I. always present)
 2022-03-07 21:29:21 +01:00
Edan Bainglass 6b9d8b613e Updated configure script 2022-03-06 09:53:49 -06:00
Edan Bainglass c823c161d4 Added m4 script for environ compilation 2022-03-06 09:53:48 -06:00
Nicola Colonna a36063d2a2 Align KCW and PP to the latest QE version 2022-03-04 15:06:39 +00:00
Paolo Giannozzi 4cefcc98b8 Small configure updates 
Also added flag to avoid compilation of mbdlib
 2022-03-03 08:58:31 +01:00
Paolo Giannozzi b294360975 [skip-CI] New versions of config.guess and config.sub 2022-02-26 17:22:49 +01:00
Paolo Giannozzi 372aecff0f __USE_CUSOLVER no longer used 2022-02-04 21:27:59 +01:00
Paolo Giannozzi 65fc312b3b Compilation with make for MBD simplified 
Not sure what to do with the scalapack make (we do not use it)
 2022-02-04 17:30:29 +01:00
Paolo Giannozzi d262aca3cb Support for CUDA EIGENSOLVER removed 2022-02-04 15:39:13 +01:00
Paolo Giannozzi d080f684bd Merge branch 'develop' of https://gitlab.com/QEF/q-e into simplify_cuda 2022-02-04 07:30:28 +01:00
Ye Luo 1b0584bc08 Check git and initialize submodules at configure 2022-02-03 12:55:33 -06:00
Paolo Giannozzi 33da418f60 Option --with-cuda-mpi added and documented 2022-02-02 21:14:34 +01:00
Ye Luo 521a4f3e8f Make libmbd_clean more robust. 2022-02-02 10:00:26 -06:00
Paolo Giannozzi 2bbcbb7097 Merge branch 'develop' of https://gitlab.com/QEF/q-e into simplify_cuda 2022-02-02 14:30:10 +01:00
Paolo Giannozzi 2587441a09 More GPU configure simplifications 2022-02-02 09:10:18 +01:00
Ye Luo 9900d88139 Fix a few clean targets in extlibs_makefile 2022-02-02 01:40:41 -06:00
Ye Luo 2b10963cd6 Revert "Revert "Merge branch 'configure-submodule' into 'develop'"" 
This reverts commit 7246b5894d.
 2022-02-02 00:35:39 -06:00
Ye Luo 7246b5894d Revert "Merge branch 'configure-submodule' into 'develop'" 
This reverts merge request !1725
 2022-02-02 06:25:00 +00:00
Paolo Giannozzi 5d37543a20 Configure for NVHPC v19.10 still works after small fixes 2022-02-01 14:10:40 +01:00
Ye Luo 1a0af039f3 Add a check for git. 2022-01-23 14:33:28 -06:00
Ye Luo ec119489e0 To help more restrictive git. 2022-01-17 23:54:03 -06:00
Ye Luo 2b7ca6f8a7 Rename Makefile canned recipe. 2022-01-17 23:54:03 -06:00
Ye Luo eab2e407cc Move fox/lapack/devxlib/mbd to submodule. 2022-01-17 23:54:03 -06:00
Paolo Giannozzi acf6d6a69d Check for CUSOLVER done on CUDA toolkit version 2022-01-17 09:16:33 +01:00
Paolo Giannozzi f36362edda Configure for GPUs much simplified 
Important note: I don't know when CUSOLVER started to exist and to work.
I have assumed Eigensolver for NVHPC v. 19, CUSOLVER for v.2  and later.
 2022-01-16 11:38:04 +01:00
Ye Luo d02aa864f4 Restore pure makefile build. 2021-12-21 19:01:32 -06:00
Paolo Giannozzi ad44394b27 Version in configure updated 2021-12-17 21:47:11 +01:00
Riccardo De Gennaro e47cde00e3 Spin polarized wannier2odd 2021-12-10 10:52:37 +00:00
giannozz eef02b5066 Merge branch 'check_cusolver_with_nvcc' into 'develop' 
make autoconf check for cusolver always with nvcc

See merge request QEF/q-e!1651
 2021-11-29 14:12:33 +00:00
Pietro Delugas 8a114ca5b8 make autoconf check for cusolver always with nvcc 
the check for cusolver is done the C compiler pointed by CC and fails very often
 2021-11-26 17:08:50 +01:00
Paolo Giannozzi 0f26d2f178 More small changes 
Documentation, version numbers, MBD
 2021-11-25 22:25:24 +01:00
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
Ye Luo c058b73a25 Exclude git-rev.h in make.depend. 2021-11-21 23:31:30 -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
fabrizio22 b430370e59 beef_acc - compilation fix: same cudav in C and Fortran 2021-11-11 11:46:38 +01:00
fabrizio22 0febcd86a1 beef_acc - ccXX same for C and Fortran compilers 2021-11-11 10:04:11 +01:00
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
Paolo Giannozzi 0ef0367cb8 [skip-CI] Ensure the correct printout for "make depend" 2021-11-05 22:20:25 +01:00
Pietro Bonfa 2c4a87d687 Specify devxlib version in autotools 2021-10-28 10:32:05 +02:00
Paolo Giannozzi 4acf67973e Explanatory note at the top of make.depend files added 2021-10-25 19:32:26 +02:00
Paolo Giannozzi 0731ec4f47 Less verbose output 2021-10-24 22:08:56 +02:00
Paolo Giannozzi 7141b05c86 XClib has a dependency upon upflib via xmltools (in the test) 2021-10-22 21:10:02 +02:00
Paolo Giannozzi 092bf5c2c5 Merge branch 'develop' of https://gitlab.com/QEF/q-e into us_acc 2021-10-19 10:00:25 +02:00
Paolo Giannozzi c96a8b0b42 Misc configure and test-suite changes 
- option --enable-static added, replaces current --enable-shared
- option --enable-shared reserved for position-independent objects
- whil waiting for better ideas: threshold for volume testing increased to
  avoid a remaining buildbot failure
- small documentation updates
 2021-10-18 21:36:18 +02:00
giannozz cfd8409e39 Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/head/make.depend
#   PP/src/make.depend
 2021-10-07 08:41:00 +00:00
Pietro Delugas 2af7d4fa07 moving gram schmidt and rotate routined to dense 
* complete the move of various files from in KS_Solvers/DENSE
* define an interface for rotate routines and an header file
* still to do unify the many rotate routines in the KS_Solvers/DENSE
 2021-09-26 20:07:50 +02:00
giannozz bae6d4afdd Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   PHonon/PH/compute_drhous_nc.f90
 2021-09-14 10:19:51 +00:00
Paolo Giannozzi cd68d93a7c Improve FFTW3 autodetection in configure 2021-09-09 17:51:26 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo dc2b71a020 OpenACC enabled by default in configure 
(--enable-openacc)
 2021-09-01 19:12:56 +02:00
giannozz fdd2d391b8 clib/ is no more 2021-08-29 18:08:27 +00:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi d0c807c1b8 Small further simplification 2021-08-26 23:09:59 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Elena De Paoli 57760bec90 Adding RMM-DIIS cpu version 2021-08-12 20:08:31 +02:00
Paolo Giannozzi dfb319ef8b Add curand to the list of libraries 2021-07-21 16:41:48 +02:00
Paolo Giannozzi d3b64c6bc8 Leftover stuff and version numbers 2021-07-20 12:14:20 +02:00
Paolo Giannozzi 979ef6bada Updated autoconf scripts - see issue #341 2021-07-01 08:02:01 +02:00
giannozz e388497e9f Merge branch 'dispersion_acc' into 'develop' 
Dispersion dft-d3 parallelized over MPI and accellerated by OpenACC

See merge request QEF/q-e!1461
 2021-06-29 18:34:09 +00:00
Ivan Carnimeo 3030e447ee DFT-D3: Dependencies updated 2021-06-28 16:27:37 +02:00
Paolo Giannozzi 883e0a1ab1 Added --enable-openacc 
Option to compile using openacc with GPU added to autoconf. Currently disabled
by default, should be enabled by default soon.
 2021-06-25 13:30:51 +02:00
Riccardo Bertossa d2e8eba627 make depend + fix Makefile of QEHeat 2021-05-31 12:44:04 +02:00
Paolo Giannozzi 75f3749120 Comments completed, useless stuff removed 2021-04-30 16:55:13 +02:00
Paolo Giannozzi a1868e50b6 Default for --enable-cuda-env-check set to "no" 
(I am not sure Pietro B. will appreciate, but I am starting to find annoying
that configure fails for no apparent good reason on valid configurations)
 2021-04-28 16:07:18 +02:00
Paolo Giannozzi 23d406b4b7 Some comments and a message to clarify what happens if you specify FFT_LIBS 
without specifying FFTW_INCLUDE as well (hint: nothing good, usually)
 2021-04-27 13:43:49 +02:00
Paolo Giannozzi 0e28c88340 CUDA configure updated for new options -cuda -gpu 2021-04-12 21:25:20 +02:00
Lorenzo Paulatto (naquite) 72c79c2d50 New home for d3q files 2021-03-19 09:07:28 +01:00
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
fabrizio22 d6326a2672 libxc minor fixes 2021-02-18 13:50:01 +01:00
giannozz c5803b5887 Merge branch 'add_fujitsu_compiler' into 'develop' 
Recognize Fujitsu compiler.

See merge request QEF/q-e!1334
 2021-02-16 17:51:44 +00:00
giannozz bcc4e94886 Merge branch 'remove_armlib' into 'develop' 
Remove old armlib ffts

See merge request QEF/q-e!1332
 2021-02-16 17:51:01 +00:00
t-karatsu d68d0b3f0c Recognize Fujitsu compiler. 2021-02-16 15:41:45 +09:00
Paolo Giannozzi 4a337f742b Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-02-15 08:47:55 +00:00
Paolo Giannozzi c0d0e5ed52 configure updated 2021-02-13 14:26:27 +01:00
Paolo Giannozzi 32ce6cd29a ARM FFT removal: is the location of the FFTW3 include file needed? 2021-02-13 10:09:53 +01:00
fabrizio22 47bc79659c libxc configuration updated with v5.1.0 2021-02-10 17:36:21 +01:00
Paolo Giannozzi a1d336b78d Tests aligned to the new calculation of the Fermi energy. Several cases 
had inaccurate Fermi energies (displaced towards the bottom of the CB)
that now look more correct (more or less in the middle of the gap)
 2021-02-02 15:01:41 +00:00
Paolo Giannozzi 1478cf4198 Merge https://gitlab.com/QEF/q-e into spinorb 2021-02-01 21:53:05 +00:00
Paolo Giannozzi 771b7da9f1 Cleanup of installation scripts and Makefiles 2021-01-29 15:59:09 +00:00
Paolo Giannozzi 229be57edb Script for dependencies and make.depend updated 2021-01-23 22:32:58 +01:00
Paolo Giannozzi 471da0ab46 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-23 19:28:44 +00:00
Paolo Giannozzi aacd111ce6 Configure minor fixes; version number updated to 6.7GPU; 
bug fix in "cube" file by Satomichi Nisihara
 2021-01-23 08:24:56 +00:00
Pietro Bonfa 0c285826d2 Merge branch 'develop' into syncqe8 2021-01-21 19:27:49 +01:00
Paolo Giannozzi bdbba8dc40 More PGI glitches with beef 
pgcc v.19 (still used by the buildbot) needs -c11 to compile
 2021-01-21 08:41:57 +00:00
Paolo Giannozzi b955360ebc Note added to configure 2021-01-20 08:18:10 +00:00
Pietro d1ec367d9d Aligned gpu-develop branch with develop from QEF/q-e. 2021-01-19 22:16:25 +00:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00