scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
21,023 Commits 5 Branches 40 Tags 1.8 GiB
Commit Graph

21023 Commits

Author SHA1 Message Date
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
Paolo Giannozzi 7141b05c86 XClib has a dependency upon upflib via xmltools (in the test) 2021-10-22 21:10:02 +02:00
Paolo Giannozzi c742f62288 Message clarified 2021-10-22 21:09:00 +02:00
Paolo Giannozzi 266e79eb3a END SUBROUTINE cleanup 2021-10-22 21:08:25 +02:00
Ye Luo 4fd0d2c167 Merge branch 'fix_fft_test' into 'develop' 
fix fft unit tests

See merge request QEF/q-e!1552
 2021-10-22 15:12:23 +00:00
Pietro Bonfa f9f2609873 Fixed Makefile 2021-10-22 10:36:01 +02:00
Pietro Bonfa 3ed9a958d3 Oops, I forgot it starts from start (see changes to understand)! Also removed useless copy. 2021-10-22 10:25:44 +02:00
Paolo Giannozzi 8a41cfca09 make.depend updated 2021-10-22 10:25:36 +02:00
Paolo Giannozzi 2d38ce4b90 Compilation 2021-10-22 10:24:23 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
Ye Luo da7468e23f Merge branch 'us_acc' into 'develop' 
USPP managed with OpenACC

See merge request QEF/q-e!1543
 2021-10-21 21:21:59 +00:00
Ye Luo 3d59d47561 Fix syntax error in comments. 2021-10-21 14:48:27 -05:00
Pietro Delugas c4d7af9a99 adding some notes to keep track of Ye's review. 2021-10-21 17:27:03 +00:00
Pietro Delugas cc7d77708b adding CI for checking whole uning NVHPC for CPU 2021-10-21 16:40:58 +00:00
giannozz e17b9b110d Merge branch 'bader' into 'develop' 
Poor-man's all-electron charge reconstruction for Bader analysis

See merge request QEF/q-e!1507
 2021-10-20 12:35:16 +00:00