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22339 Commits

Author SHA1 Message Date
puma c67b00dfeb Solved a bug for running with checkall on.x 2022-08-04 09:47:07 +02:00
puma 225e23c4a8 Bug corrected in cmake for pw4gww 2022-07-19 14:13:39 +02:00
Pietro Delugas 8e93ac4c2d Merge branch 'bug' into 'develop' 
Solved issue with head bypassing work-around and improved output

See merge request QEF/q-e!1921
 2022-07-15 11:26:45 +00:00
puma e68a83d9c7 Solved issue with head bypassing work-around and improved output 2022-07-14 15:04:07 +02:00
giannozz edbab47f83 Merge branch 'fix_hubbard' into 'develop' 
Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite

See merge request QEF/q-e!1918
 2022-07-14 07:34:37 +00:00
Ye Luo 04bdbb9714 Merge branch 'check_writable' into 'develop' 
Check that file opened with xml_openfile is writable

See merge request QEF/q-e!1917
 2022-07-13 16:28:39 +00:00
Iurii Timrov 1bb4b3f412 Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite 2022-07-13 15:27:00 +02:00
Paolo Giannozzi 76522f7b65 Check that file opened with xml_openfile is writable 2022-07-12 19:35:06 +02:00
Ye Luo 318cd0734a Merge branch 'update-pw2qmcpack-hash' into 'develop' 
[skip-CI] Update pw2qmcpack hash

See merge request QEF/q-e!1916
 2022-07-12 13:17:26 +00:00
Ye Luo 3c668f6821 Update pw2qmcpack hash 2022-07-12 07:57:38 -05:00
Ye Luo 466f76eabf Merge branch 'smallfixes' into 'develop' 
Small fixes

Closes #521

See merge request QEF/q-e!1915
 2022-07-12 12:56:56 +00:00
Pietro Delugas a08b78cc30 Merge branch '522-reading-of-new-hubbard-card-fails-in-neb-x-v7-1' into 'develop' 
Resolve "Reading of new HUBBARD card fails in neb.x v7.1"

Closes #522

See merge request QEF/q-e!1914
 2022-07-12 07:56:02 +00:00
Paolo Giannozzi e5ae5b0907 Fix for issue #521 2022-07-12 08:32:16 +02:00
Paolo Giannozzi 834360e955 If MBD is used but not compiled, exit with an error and not with a crash 2022-07-12 08:31:02 +02:00
Pietro Delugas 95d50249ae Update Doc/release-notes 2022-07-11 19:18:22 +00:00
Pietro Delugas 6d64920462 initialize tahub variable in card_default_values 2022-07-11 19:14:32 +00:00
Pietro Delugas d744a93263 Merge branch 'background_hubbard_V' into 'develop' 
implement XML I/O for Hubbard_V background channels

See merge request QEF/q-e!1907
 2022-07-11 10:56:55 +00:00
giannozz f640dbe95a Merge branch 'cmake-fox' into 'develop' 
Allow fox replacement being compiled standalone and add CMake option QE_ENABLE_FOX

See merge request QEF/q-e!1913
 2022-07-10 18:46:22 +00:00
Ye Luo 5e356a46e4 Add QE_ENABLE_FOX option. 2022-07-10 12:32:44 -05:00
Ye Luo a392ef3159 Put xml and fox replacement in a separate target. 2022-07-10 12:32:11 -05:00
giannozz 1a561edc34 Merge branch 'foxa_again' into 'develop' 
[skip-CI] PGI/NVHPC doesn't like my FoX replacement ...

See merge request QEF/q-e!1912
 2022-07-10 08:31:22 +00:00
Paolo Giannozzi 6e3ba4ac13 [skip-CI] PGI/NVHPC doesn't like my FoX replacement ... 2022-07-10 10:30:05 +02:00
giannozz e401677307 Merge branch 'foxagain' into 'develop' 
[skip-CI] FoX replacement not so smart

See merge request QEF/q-e!1911
 2022-07-09 20:20:45 +00:00
Paolo Giannozzi 1581b4989d [skip-CI] FoX replacement not so smart 2022-07-09 22:19:32 +02:00
giannozz 9c3cbe5054 Merge branch 'nofox' into 'develop' 
FoX no longer the default (not sure how to do that in cmake)

See merge request QEF/q-e!1909
 2022-07-09 17:19:32 +00:00
giannozz 3053632a88 Merge branch 'dftd3' into 'develop' 
Fix for Ba r2r4 coefficient in DFT-D3

See merge request QEF/q-e!1910
 2022-07-09 17:15:41 +00:00
Paolo Giannozzi 5b07098538 Fix for Ba r2r4 coefficient in DFT-D3 2022-07-09 09:18:21 +02:00
Paolo Giannozzi 0c8d955468 FoX no longer the default (not sure how to do that in cmake) 2022-07-08 20:49:48 +02:00
Pietro Delugas 849fc22f60 fix previous commit 
read backgroung manyfold number from hubbard_v elements
 2022-07-08 17:36:22 +02:00
giannozz 57daf7a615 Merge branch 'lr_acc_fix' into 'develop' 
[skip-CI] OpenACC for phonons

See merge request QEF/q-e!1908
 2022-07-08 15:16:40 +00:00
Pietro Delugas 4a62e97a7a read backgroung manyfold number from hubbard_v elements 2022-07-08 17:15:08 +02:00
Paolo Giannozzi 7a868c0d71 [skip-CI] OpenACC for phonons: 
Fix for compilation of orthogonalize.f90 with old PGI was missing;
file install/libcuda_devxlib used by configure should not be in repository
 2022-07-08 17:11:38 +02:00
giannozz 7d724f0e0c Merge branch 'lr_acc' into 'develop' 
Linear response code accelerated with OpenACC

See merge request QEF/q-e!1898
 2022-07-08 14:44:23 +00:00
Pietro Delugas 49ad79aa4e variables for hubb_back passed directly to qexsd_init 
variables always present in qexsd_init call and their
effective necessity checked inside
 2022-07-08 16:15:11 +02:00
Pietro Delugas c8d7f583c2 reading all Vs from XML ... not only 1 2022-07-08 14:59:29 +02:00
Pietro Delugas 2285605ca7 implement XML I/O for Hubbard_V background channels 2022-07-08 13:00:10 +02:00
Pietro Delugas 3b3ac8cc3b Update .ci/cineca.yml 2022-07-08 07:26:07 +00:00
Davide Ceresoli bc7718c86b Merge branch 'spline_removal' into 'develop' 
Spline removal

See merge request QEF/q-e!1904
 2022-07-05 10:19:14 +00:00
Davide Ceresoli a5644888db CMakefile updated 2022-07-05 11:11:51 +02:00
Davide Ceresoli a113683118 spline_ps removed as well 2022-07-05 11:02:45 +02:00
Davide Ceresoli dbbd4f0ae3 tab_d2y & gipaw routine removed from XSpectra 2022-07-05 08:54:29 +02:00
giannozz 803a557393 Merge branch 'nof77' into 'develop' 
[skip-CI] Remove any references to F77 in configure

See merge request QEF/q-e!1902
 2022-07-04 07:02:12 +00:00
Paolo Giannozzi 93441f511a [skip-CI] small updates 2022-07-03 21:45:01 +02:00
Paolo Giannozzi 18ede5a61d Merge branch 'develop' of gitlab.com:giannozz/q-e into nof77 2022-07-03 21:42:03 +02:00
Paolo Giannozzi 693ac9b846 [skip-CI] Remove any references to F77 in configure 2022-07-03 12:02:31 +02:00
giannozz ebfa3d8978 Merge branch 'confifox' into 'develop' 
[skip-CI] Added option --with-fox to configure

See merge request QEF/q-e!1901
 2022-07-03 07:36:03 +00:00
Paolo Giannozzi 2c28568310 [skip-CI] user-guide fixes 2022-07-02 19:53:26 +02:00
Paolo Giannozzi c3b1456cf5 [skip-CI] Cleanup 2022-07-02 19:50:37 +02:00
Paolo Giannozzi eaee2f2f1b [skip-CI] Added option --with-fox to configure 2022-07-01 17:08:23 +02:00
giannozz 4553e3b1c1 Merge branch 'confifox' into 'develop' 
Incorrect syntax in scalapack config file

See merge request QEF/q-e!1900
 2022-07-01 14:29:54 +00:00