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21737 Commits

Author SHA1 Message Date
Paolo Giannozzi ca1cdc5ea3 Some cleanup of xml code 
On Cray it is unsafe to rely on null pointers to set derived-type variables
to "not present" if optional. Seems to work more or less for input xml, but
still crashes for mysterious reasons when writing output xml
 2022-04-12 15:21:59 +02:00
Pietro Delugas 362f429441 Merge branch 'add-plugin-pw2qmcpack' into 'develop' 
Add pw2qmcpack plugin to CMake

See merge request QEF/q-e!1804
 2022-04-09 09:26:06 +00:00
Pietro Delugas 808f8dd6f1 Merge branch 'environ-coupling' into 'develop' 
Environ coupling

See merge request QEF/q-e!1799
 2022-04-07 15:23:47 +00:00
Pietro Delugas 37664055c7 Merge branch 'develop' into 'develop' 
write stress (if present) to xml <step> tag

See merge request QEF/q-e!1796
 2022-04-07 15:20:24 +00:00
Pietro Delugas 0476aae96d Merge branch 'mixed_mr' into 'develop' 
cleanup and fixes

See merge request QEF/q-e!1802
 2022-04-07 07:20:23 +00:00
Davide Ceresoli 1c87088a88 Merge branch 'develop' into 'develop' 
MBD stress missing from FORMAT

See merge request QEF/q-e!1803
 2022-04-07 06:42:06 +00:00
Ye Luo 76b63aab69 qe_modules already propagates necessary dependency. 2022-04-06 19:21:08 -05:00
Ye Luo 8c7d290414 Add pw2qmcpack plugin to CMake. 2022-04-06 18:31:25 -05:00
Davide Ceresoli a1a07db2d1 MBD stress missing from FORMAT. 2022-04-06 17:44:26 +03:00
Pietro Delugas 73dacd1894 improve integration non structured openACC data regions in recvec.f90 2022-04-06 10:15:51 +02:00
Pietro Delugas ee44de5124 clean-up in CPV/src/gram.f90 
Removes useless, if not  harmful, allocations
 2022-04-06 10:15:51 +02:00
Sergio Orlandini cb77cb885a fix nvtx markers in start_clock_gpu 2022-04-06 10:15:51 +02:00
giannozz 961b602764 Merge branch 'nvhpc' into 'develop' 
nvhpc 22.3 labelled as buggy

See merge request QEF/q-e!1801
 2022-04-05 16:24:16 +00:00
Paolo Giannozzi da804d7e2e nvhpc 22.3 labelled as buggy 2022-04-05 17:16:34 +02:00
giannozz aebca5979e Merge branch 'fix_hub' into 'develop' 
Fix mistakes in the comments

See merge request QEF/q-e!1800
 2022-04-04 12:23:35 +00:00
Iurii Timrov 3fd6752107 Fix mistakes in the comments 2022-04-04 13:08:17 +02:00
giannozz 60b5f88415 Merge branch 'symm_typo' into 'develop' 
Fix tiny typo in the comment of symm_base

See merge request QEF/q-e!1797
 2022-04-01 09:32:14 +00:00
giannozz e9faeebabf Merge branch 'smallfixes' into 'develop' 
CUDA MPI problem

See merge request QEF/q-e!1798
 2022-04-01 09:31:48 +00:00
Paolo Giannozzi 6d01a3b06d Small documentation update 2022-04-01 08:59:40 +02:00
Paolo Giannozzi 93c29fab7f CUDA MPI problem 
This does not solve issue 478 but it seems to me clearly wrong
 2022-04-01 08:57:27 +02:00
Jae-Mo Lihm 35ffa75599 Fix tiny typo in the comment of symm_base 2022-04-01 11:30:30 +09:00
Edan Bainglass 0c69131189 Merge branch 'ms-gcs-hooks' into environ-coupling 2022-03-31 14:40:00 -05:00
Edan Bainglass d7c27bc064 Added hooks for Environ's ms-gcs feature 2022-03-31 14:37:07 -05:00
Edan Bainglass 142fb86873 Added CMAKE support 2022-03-31 13:41:58 -05:00
Edan Bainglass df3443bb35 Added routines for Environ's ms-gcs feature 2022-03-31 13:41:58 -05:00
Edan Bainglass 08490dca71 Adjusted macros to support CMAKE 2022-03-31 10:32:20 -05:00
Simon Pintarelli 24dc75f1a5
write stress if present to xml <step> tag 2022-03-30 17:31:11 +02:00
Ye Luo 8bea8b3959 Merge branch 'newlink' into 'develop' 
Safer link for PP download

See merge request QEF/q-e!1794
 2022-03-29 15:20:56 +00:00
Ye Luo baa80d1c7f Update CMakeLists.txt 2022-03-29 14:18:43 +00:00
Paolo Giannozzi 3cf82063ee Safer link for PP download 
https://pseudopotentials.quantum-espresso.org/upf_files/
 2022-03-29 12:24:47 +02:00
giannozz 4a3cb0c62c Merge branch 'dftd3_cleanup' into 'develop' 
DFT-D3 cleanup

See merge request QEF/q-e!1792
 2022-03-26 20:58:20 +00:00
giannozz 49ad0c2cba Merge branch 'oops' into 'develop' 
Oops ...

See merge request QEF/q-e!1791
 2022-03-25 07:38:02 +00:00
Paolo Giannozzi 2b65e93d3a Oops ... 2022-03-25 07:35:15 +01:00
giannozz 0ae188febb Merge branch 'more-config' into 'develop' 
Management of lapack in configure simplified

See merge request QEF/q-e!1790
 2022-03-24 21:06:20 +00:00
Paolo Giannozzi 6156f4d0b7 DFT-D3 cleanup 
It is no longer useful to keep the DFT-D3 code untouched, for two good reasons:
- it had to be modified anyway for MPI/OpenMP/OpenACC parallelization, and
- it is superseded by github.com/dftd4/dftd4 and presumably no longer maintained.
So I have started removing unused stuff. Next steps:
- remove the dependencies upon QE modules mp, mp_images
- make the test compile and work again (now it doesn't)
 2022-03-24 16:55:25 +01:00
Paolo Giannozzi 10dc8cbfa3 [skip-CI] For reference 2022-03-24 15:25:34 +01:00
Paolo Giannozzi 0ce9bb042a Temporary fix for "-D__outfoxed" option. NOTE: 
1) some routines in this module are redundant, should be replaced by existing ones
2) module input_parameters should never be used after data are read
 2022-03-24 14:57:58 +01:00
Edan Bainglass ad50615bdc Environ now uses `upf%psd` to get the atom labels 2022-03-23 19:04:50 -05:00
Edan Bainglass 1bc26a3085 Added Environ hooks in XSpectra 2022-03-23 18:59:46 -05:00
Paolo Giannozzi 6028a6a018 Minor tweaking 2022-03-23 15:57:48 +01:00
Paolo Giannozzi bc09999255 Lapack usage simplified 2022-03-23 10:09:25 +01:00
Edan Bainglass f742042ab9 Added CMAKE hooks 2022-03-22 13:57:03 -05:00
giannozz 696cfa51d9 Merge branch 'pw2w90_fix' into 'develop' 
Fix bugs in pw2wannier90

See merge request QEF/q-e!1789
 2022-03-22 07:02:31 +00:00
Jae-Mo Lihm f8f5c4c5b0 Fix bugs in pw2wannier90 
- mmn for gamma-only case should be symmetrized but it wasnt (bug introduced in 6bde39407)
- In write_parity, selection of k point was not correctly done for LSDA
 2022-03-21 10:49:45 +09:00
giannozz 6b7db56a8c Merge branch 'more-cray-conf' into 'develop' 
More Cray tweaking

See merge request QEF/q-e!1788
 2022-03-20 18:50:34 +00:00
Paolo Giannozzi 087497cb4c Uninitialized variables noticed by Cray compiler 2022-03-20 10:51:02 +01:00
Paolo Giannozzi 1b74b4e739 More Cray tweaking 2022-03-19 15:06:06 +01:00
giannozz e90a611208 Merge branch 'smallfixes' into 'develop' 
Small fixes

See merge request QEF/q-e!1787
 2022-03-17 22:23:34 +00:00
Paolo Giannozzi b31154efbd Cray compiler ftn is checked only if ARCH=craype 2022-03-17 22:16:11 +01:00
Paolo Giannozzi 40455ff175 Better to avoid "!" in messages: they may confuse parsing of energies 2022-03-17 22:15:06 +01:00