scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
24,340 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

196 Commits

Author SHA1 Message Date
Tone Kokalj 4f96030e0d * a small bug in exported-cmds.pwtk (beware: append needs a separator) 
* PWTK cmds are case-sensitive, do not use -nocase in gen-emacs-mode.tcl
 2023-03-18 20:45:35 +01:00
Paolo Giannozzi 1def066099 [skip-CI] Fix for issue #533 2022-08-23 20:52:08 +02:00
Davide Ceresoli dbbd4f0ae3 tab_d2y & gipaw routine removed from XSpectra 2022-07-05 08:54:29 +02:00
Tone Kokalj 01bc97e5f2 avoid printing unnecessary warnings/errors 2022-06-07 16:29:11 +02:00
Tone Kokalj 92860f8b7e adding support for "constant" and "etc" tags 2022-06-07 16:26:07 +02:00
Tone Kokalj 118cbd3626 Card's flags were not included into Pwgui help files if they were specified via options { ... } 2022-06-07 16:24:57 +02:00
Tone Kokalj c6c7063ba5 processing of the new constant & etc tags 2022-06-03 09:34:25 +02:00
Tone Kokalj 9efd29a51a * adding "constant" tag -- used to specify constants 
* adding "etc" tag -- used to print ". . ." as to indicate that input continues analogously
 2022-06-03 09:32:37 +02:00
Tone Kokalj 39117b8eb7 Ups. The "empty" proc was missing, hence "empty" keyword was unknown 2022-06-03 09:27:32 +02:00
Tone Kokalj 7526bbeaea Some @ref, @b, @i, etc. tags remained in the generated *txt file, which is ugly. 2022-06-03 09:17:43 +02:00
Tone Kokalj 775c097d33 typo 2022-06-03 09:17:03 +02:00
Tone Kokalj 795c15d35f Some @ref, @b, @i, etc. tags remained in the generated *txt file, which is ugly. 2022-06-03 09:16:30 +02:00
Tone Kokalj 8d745cfb7c Some @ref, @b, @i, etc. tags remained in the generated *txt file, which is ugly. 2022-06-03 09:14:24 +02:00
Tone Kokalj 863e0abb29 the closing conditional "]" and optional "}" characters were not printed 2022-06-03 09:13:47 +02:00
Tone Kokalj 0b2e2a925c card's flags are no written in format suitable for ido-completion-read 2021-12-18 20:43:56 +01:00
Eisuke Kawashima fda20be88d
Update DOI URLs 
See https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
 2021-11-14 06:47:14 +09:00
Paolo Giannozzi 8b40f2aef6 [skip-CI] Small documentation updates: 
- Correct default value (Mahmoud)
- Update GPU documentation
 2021-10-08 18:19:21 +02:00
Pietro Bonfa 1659438a20 Updated get_device_prop 2021-07-12 11:14:14 +02:00
Tone Kokalj f31f444ae1 simplyfing exported-cmds.pwtk script for PWTK QE-mode 2021-05-04 11:45:35 +02:00
Tone Kokalj 4d327ca550 improving the generation of QE-emacs-modes to better handle the PWTK-mode 2021-04-23 19:53:16 +02:00
Paolo Giannozzi 18196d0de5 More missing # in #ifdef 2021-01-05 08:30:30 +00:00
Pietro Bonfa b0ef9261f0 Removed dependency from kinds and verbosity in modules for data duplication and suppressed debug messages from verbose output (only shown when compiling with _DEBUG flag) 2021-01-04 11:08:19 +01:00
Pietro Bonfa 832ee20aba Merge branch 'develop' into gpu-develop 2020-11-30 10:50:14 +01:00
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
Pietro 499251fe25 In the HP postprocessing routine added some explanations 
how to solve the problem of missing elements during the
reconstruction process of the response matrix chi.
 2020-11-18 16:29:39 +00:00
Paolo Giannozzi ab0ac806b2 Fixed a few glitches in poor-man memory counter with lines too long, 
misinterpreted #if, multiple instructions per line
 2020-11-10 17:10:58 +00:00
Pietro Bonfa 05c866e91f Merge branch 'develop' into syncqe2 2020-10-18 17:50:41 +02:00
Eisuke Kawashima 493d0e6340
Convert to Python3 and minor improvements 2020-09-23 23:50:24 +09:00
Pietro Bonfa 9d9bb6b5bd Forgot minor version for get_device_props.py 2019-09-19 10:13:57 +02:00
Pietro Bonfa 1a07e30311 Fixed CUDA Runtime value conversion in get_device_props.py 2019-09-18 11:11:11 +02:00
Pietro 5e33533f81 Fixed CUDA Runtime value conversion in get_device_props.py 2019-08-22 17:43:52 +00:00
Pietro Bonfa c76e2ed29d Merge branch 'develop' into gpu-develop 2019-06-05 10:45:04 +02:00
Paolo Giannozzi 04365f4b1c [Skip-CI] Improvements to mem_counter, suggested by Samuel Poncé 2019-04-26 23:02:19 +02:00
Pietro Bonfa 7455d1dece Merge branch 'develop' into gpu-develop 2019-04-09 14:54:01 +02:00
Paolo Giannozzi 215a70b0c8 Variable "ftau" (fractional translations in FFT grid units) is a source 
of dangerous confusion: the "true" fractional translations, in crystal
axis units, are in "ft". First batch of removals, notably from smallg_q
(where it was not used) and from code calling it. More will come soon.
Updated release checklist, fixed typo in README.md
 2019-04-08 21:19:02 +02:00
Pietro Bonfa 284c1cd23e Merge branch 'develop' into gpu-develop 2019-04-01 11:23:33 +02:00
giannozz f5f3bdc5a2 Merge branch 'develop' into 'develop' 
Updating PWgui and QE-modes + some necessary helpdoc changes

See merge request QEF/q-e!366
 2019-03-01 18:15:16 +00:00
Tone Kokalj c6627c4fbf Updating helpdoc such that it is aware of the new "multidimension" 
also with respect to PWgui.
 2019-03-01 17:55:37 +01:00
Paolo Giannozzi 2d909a8692 A few minor fixes to documentation 2019-02-28 17:11:21 +01:00
Paolo Giannozzi 8a8ed6556f Added a checklist of things to be done before a release 2019-02-27 11:26:03 +01:00
Pietro Bonfa 92caee58fc Merge branch 'develop' into gpu-develop 2019-02-26 12:00:17 +01:00
Paolo Giannozzi 175620f1eb [Skip-CI] More readable README 2019-02-24 22:45:52 +01:00
Pietro Bonfa c058513c13 Cleaned up output on standard verbosity 2019-02-08 18:08:20 +01:00
Pietro Bonfa 9e6af4f9d5 Added wg as standard duplicated variable. Removed allocation in sum_band_gpu 2018-10-24 17:36:49 +02:00
Pietro Bonfa 329f7339fa Added auxiliary stuff, minor edits to README_GPU 2018-10-19 15:46:38 +02:00
Paolo Giannozzi f7e4e839f6 Merge branch 'develop' of gitlab.com:QEF/q-e into develop 2018-08-03 20:24:30 +02:00
Pietro Delugas 41ff14ad08 added new multidimension entry in helpdoc.schema 2018-07-24 07:17:14 +00:00
Paolo Giannozzi 8ee1687623 Some updates to documentation 
[skip ci]
 2018-07-19 11:59:43 +02:00
Miguel Carvajal 31d750d6c8 Fix typo 2018-07-19 09:24:33 +02:00
Miguel Carvajal afb64fce21 Add some development instructions 2018-07-19 09:06:33 +02:00