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21837 Commits

Author SHA1 Message Date
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
giannozz 2ac787f66a Merge branch 'seghecray1' into 'develop' 
Some more tweakings for Cray

See merge request QEF/q-e!1786
 2022-03-17 07:13:58 +00:00
Paolo Giannozzi 32c343ed41 Some more tweakings for Cray 2022-03-16 21:28:09 +01:00
Riccardo De Gennaro 824f262b7b Merge branch 'clean_up_pp' into 'master' 
Cleaning up PP

Closes #6, #4, #8, and #7

See merge request elinscott/qe_koopmans!22
 2022-03-16 17:44:21 +00:00
Riccardo De Gennaro 3891374ee9 Cleaning up PP 2022-03-16 17:44:20 +00:00
giannozz 63d55b650c Merge branch 'seghecray2' into 'develop' 
Small fixes for recent cray machines

See merge request QEF/q-e!1785
 2022-03-16 10:42:38 +00:00
Paolo Giannozzi 1288664a33 User guide updated 2022-03-16 04:41:15 -05:00
Paolo Giannozzi 09f1788654 It's "craype", not "crayxe" 2022-03-16 04:36:00 -05:00
giannozz 3f36b75e77 Merge branch 'hp' into 'develop' 
Added a new option in the HP code (find_atpert = 4) to perturb all Hubbard atoms

See merge request QEF/q-e!1784
 2022-03-16 09:28:49 +00:00
Iurii Timrov 96d954f6f4 Added a new option in the HP code (find_atpert = 4) to perturb all Hubbard atoms 2022-03-16 09:28:49 +00:00
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
Riccardo De Gennaro 61cdc8d8c6 Merge branch 'bug_fix_wan2odd' into 'master' 
Fixes in the wannier2odd routine for spin-polarised systems

See merge request elinscott/qe_koopmans!21
 2022-03-12 08:12:25 +00:00
Riccardo De Gennaro eb45e86f26 Fixes in the wannier2odd routine for spin-polarised systems 2022-03-12 08:12:25 +00:00
giannozz ee2c99b56e Merge branch 'seghecray' into 'develop' 
Small fixes for compilation on cray

See merge request QEF/q-e!1783
 2022-03-11 07:00:55 +00:00
Paolo Giannozzi 696eaee3a5 Some cleanup, tentative update for crays 2022-03-10 14:54:27 +01:00
Paolo Giannozzi 373290209b Small fixes for compilation on cray 2022-03-08 20:50:29 +01:00
giannozz ff76810b93 Merge branch 'conf_again' into 'develop' 
Configure cleanup

See merge request QEF/q-e!1781
 2022-03-08 08:32:54 +00:00
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
Ye Luo 9a2da7c906 Merge branch 'block-bad-nvhpc' into 'develop' 
Stop NVHPC 21.11-22.2 with OpenMP and OpenACC combo.

See merge request QEF/q-e!1780
 2022-03-07 18:45:44 +00:00
Pietro Delugas fe6195d4c2 Merge branch 'temp_fix_class_divide' into 'develop' 
fixing wrong  classification of  D3_h group's irrep

See merge request QEF/q-e!1779
 2022-03-07 18:19:25 +00:00
Ye Luo bd8a81a967 Stop NVHPC 21.11-22.2 with OpenMP and OpenACC combo. 2022-03-07 11:29:41 -06:00
Pietro Delugas d5b645eb1f fixing wrong classification of D3_h group's irrep 2022-03-07 17:59:36 +01:00
Edan Bainglass cbba6d2e4d Updated environ modules to reflect recent changes 2022-03-06 17:57:33 -06:00
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
Edan Bainglass ce7626dd17 Added __ENVIRON hooks 2022-03-06 09:53:48 -06:00
Edan Bainglass b1875054f9 Added Environ modules 2022-03-06 09:53:48 -06:00
giannozz 74df7a9ea7 Merge branch 'error-trimming' into 'develop' 
Added missing `TRIM` to `calling_routine` and `message` in `errore`

See merge request QEF/q-e!1778
 2022-03-04 18:05:43 +00:00
giannozz e775b3b826 Merge branch 'conf' into 'develop' 
Small configure updates

See merge request QEF/q-e!1777
 2022-03-04 16:09:28 +00:00
Edan Bainglass 068d2d5b93 Added missing `TRIM` to `calling_routine` and `message` in `errore` 2022-03-04 09:48:56 -06:00
Nicola Colonna e69df235af Merge branch 'align_to_QEF_devel' into 'master' 
Align KCW and PP to the latest QE version

Closes #6 and #4

See merge request elinscott/qe_koopmans!20
 2022-03-04 15:06:39 +00:00
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
Ye Luo e8cb819af5 Merge branch 'update-release-notes' into 'develop' 
Mention a CMake fix in release-notes.

See merge request QEF/q-e!1776
 2022-03-01 18:15:32 +00:00
Ye Luo d27862e538 Mention a CMake fix in release-notes. 2022-03-01 11:13:45 -06:00
Pietro Delugas bb7ddce4cd Merge branch 'rename_turbomagnon' into 'develop' 
renaming turboMAGNON executable

See merge request QEF/q-e!1775
 2022-02-28 16:24:54 +00:00
Pietro Delugas d463a62ffb renaming turboMAGNON executable 
from turbo_magnons.x to turbo_magnon.x
 2022-02-28 16:22:12 +01:00
giannozz 9e2f31200f Merge branch 'fix3' into 'develop' 
Yet another OOB ...

See merge request QEF/q-e!1774
 2022-02-27 12:14:09 +00:00
Paolo Giannozzi e6d56e35be Yet another OOB ... 2022-02-27 12:11:30 +01:00
giannozz 447966683e Merge branch 'config' into 'develop' 
[skip-CI] New versions of config.guess and config.sub

See merge request QEF/q-e!1772
 2022-02-26 16:25:13 +00:00
Paolo Giannozzi b294360975 [skip-CI] New versions of config.guess and config.sub 2022-02-26 17:22:49 +01:00