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21237 Commits

Author SHA1 Message Date
Paolo Giannozzi 0ef0367cb8 [skip-CI] Ensure the correct printout for "make depend" 2021-11-05 22:20:25 +01:00
Sasha Fonari 4f8fb9a446 Fix comments and tests 2021-11-05 13:43:13 -04:00
Sasha Fonari 9759882929 Add R2SCAN functional from libxc 2021-11-05 09:16:24 -04:00
Jae-Mo Lihm 0e435c9bd1 Add phonon test for antiferromagnetic insulator : ph_insulator_us_magn 2021-11-05 22:14:27 +09:00
Hyungjun Lee 09519e5462 Update do_phonon.f90 2021-11-05 03:05:30 -05:00
Hyungjun Lee ced93c888f clean up 2021-11-04 12:15:34 -07:00
Hyungjun Lee d2849a815c Low I/O in phonon 2021-11-04 11:22:17 -07:00
giannozz ad0b1d220a Merge branch 'more_small_changes' into 'develop' 
More small changes

See merge request QEF/q-e!1613
 2021-11-01 07:55:48 +00:00
Paolo Giannozzi 1974bd5efb [skip-CI] Remove text beyond the end of document 2021-10-31 09:28:03 +01:00
Paolo Giannozzi 527175fea6 Small updates and fixes to documentation 2021-10-30 07:45:02 +02:00
Paolo Giannozzi eada921967 Fix restart file for electron-phonon calculations. Tag PARTIAL_EL_PHON, 
present in the previous version. Should fix issue 413 by Miguel Marques
 2021-10-30 07:07:02 +02:00
Paolo Giannozzi 32a99d4468 NO need to include spinorb into pwcom 2021-10-29 21:29:06 +02:00
Paolo Giannozzi 688f87db26 Another obsolete gfortran hack 2021-10-29 21:28:37 +02:00
Paolo Giannozzi 9793b907ee Simpler way to cast a scalar to an array of size 1 2021-10-29 21:27:35 +02:00
Paolo Giannozzi 433ff8c530 Added info on latest Mac hardware 2021-10-29 21:23:35 +02:00
Paolo Giannozzi e10ec72db2 Gfortran v.4 hacks removed - it does not compile QE any longer anyway 2021-10-29 21:20:27 +02:00
Ye Luo 7c0da641ef Merge branch 'update_devixlib_commit' into 'develop' 
Update devXlib commit

See merge request QEF/q-e!1612
 2021-10-28 15:55:22 +00:00
Pietro Delugas 048417b0b1 update external/submodule_commit_hash_records 2021-10-28 15:38:41 +02:00
Pietro Delugas 6dd0e0a2e2 make devxlib submodule point to tag 0.1.0 2021-10-28 15:37:31 +02:00
giannozz d9ec5ed48a Merge branch 'specify-devxlib' into 'develop' 
Specify devxlib version in autotools

See merge request QEF/q-e!1611
 2021-10-28 10:11:32 +00:00
Pietro Bonfa 2c4a87d687 Specify devxlib version in autotools 2021-10-28 10:32:05 +02:00
giannozz ebcc8c146d Merge branch 'relax-exit_status' into 'develop' 
Correctly set exit_status during optimizations

See merge request QEF/q-e!1610
 2021-10-27 19:43:40 +00:00
giannozz 44a201d32f Merge branch 'nomakedepend' into 'develop' 
make.depend files generated by the configure scripts

See merge request QEF/q-e!1609
 2021-10-27 19:43:24 +00:00
giannozz 2bd86f6938 Merge branch 'develop' into 'develop' 
Compiled elisp files shouldn't be distributed.

See merge request QEF/q-e!1608
 2021-10-27 19:43:07 +00:00
Sasha Fonari 30f0025703 Correcttly set exit_status during optimizations 
exit_status is propgated to the XML output <status> tag
 2021-10-25 15:14:50 -04:00
Paolo Giannozzi 8c456b08c1 [skip-CI] Small user guide update 2021-10-25 20:50:41 +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 86a2c44e80 User guide updated as well 2021-10-25 07:06:27 +02:00
Paolo Giannozzi f161ba0860 configure script fixed 
make.depend added to .gitignore (not sure how correctly, though)
 2021-10-25 06:51:04 +02:00
Paolo Giannozzi 0731ec4f47 Less verbose output 2021-10-24 22:08:56 +02:00
Paolo Giannozzi 172b636fae make.depend files are now re-generated by the configure scripts 
Alternatively, they can be re-generated with "make depend"
 2021-10-24 21:51:42 +02:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
giannozz f5e62184a3 Merge branch 'spinorb' into 'develop' 
Spin-orbit cleanup

See merge request QEF/q-e!1604
 2021-10-24 10:01:09 +00:00
Hongyi Zhao 0deaa76c4f Compiled elisp files shouldn't be distributed. 
Those are not guaranteed to be bytecode compatible
    between Emacs versions and should be generated by the user's Emacs.
 2021-10-24 17:53:34 +08:00
Paolo Giannozzi 92e2238e35 More spin-orbit cleanup 
I didn't like the way spin-orbit-related variables were distributed between
upflib and the main code. Now upflib has an internal flag for spin-orbit
calculations, set when variables are allocated to the same value as in the
main code (and not the oher way round). Given the small number of variables
left in spin-orbit modules in upflib and in the main code, I think that both
should be merger into the "uspp" and "noncolin" modules, respectively.
 2021-10-24 10:22:44 +02:00
Ye Luo dd33e94de5 Merge branch 'fix-cmake-openacc' into 'develop' 
Another CMake fix for OpenACC.

See merge request QEF/q-e!1606
 2021-10-24 05:50:20 +00:00
Ye Luo a6c070e05d Another CMake fix for OpenACC. 2021-10-23 23:16:02 -05:00
Ye Luo 3ec8620fc3 Merge branch 'fix-cmake-openacc' into 'develop' 
Fix OpenACC in CMake.

See merge request QEF/q-e!1605
 2021-10-24 03:08:19 +00:00
Ye Luo ad95acccec Adjust cmake-nvhpc CI. 2021-10-23 18:53:08 -05:00
Ye Luo 27d3e96beb Fix OpenACC in CMake. 
Always put qe_openacc_fortran under PUBLIC to propagate -acc flag to linker.
 2021-10-23 18:50:05 -05:00
Paolo Giannozzi 14cdf1320c Updated 2021-10-23 21:38:10 +02:00
giannozz fc71c08ae1 Merge branch 'smallfixes' into 'develop' 
Fix compilation with __MPI_MODULE

See merge request QEF/q-e!1603
 2021-10-23 16:47:21 +00:00
giannozz f464a9d690 Merge branch 'DFT+DMFT' into 'develop' 
Charge self-consistent DFT+DMFT implementation

See merge request QEF/q-e!1596
 2021-10-23 13:14:47 +00:00
Paolo Giannozzi 1c1cf38215 Fix compilation with __MPI_MODULE 2021-10-23 15:12:38 +02:00
Pietro Delugas 03d2a3d2e0 Merge branch 'develop' into 'develop' 
Fix typo: opt -val {'rmm-davidson', 'rmm-paro'}

See merge request QEF/q-e!1602
 2021-10-23 09:01:13 +00:00
Hongyi Zhao f958f4df0f Fix typo: opt -val {'rmm-davidson', 'rmm-paro'} 2021-10-23 08:38:40 +08:00
giannozz ec338d13f8 Merge branch 'smallfixes' into 'develop' 
Small fixes

See merge request QEF/q-e!1601
 2021-10-22 21:06:13 +00:00
phibeck 041bc0cc0a change in license header 2021-10-22 15:43:30 -04:00
Paolo Giannozzi 5234f1dfb1 Small change was wrong enough to produce a compiler error 2021-10-22 21:34:49 +02:00
giannozz 6def337df5 Merge branch 'develop' into 'DFT+DMFT' 
# Conflicts:
#   PW/src/c_bands.f90
 2021-10-22 19:14:41 +00:00