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139 Commits

Author SHA1 Message Date
Tone Kokalj 06685213f7 a minor annoyance with "bz_sum" resolved 2023-03-18 21:03:48 +01:00
Tone Kokalj b42191e167 PWgui updated to be inline with QE-7.2 2023-03-18 20:49:39 +01:00
Tone Kokalj 8463fb2133 implementation of GUI for RISM 2022-06-08 16:13:45 +02:00
Tone Kokalj 3b3bed1bbf partially updating PWgui (not yet fully 7.1) 2022-06-07 16:09:29 +02:00
Hsin-Yu Ko 4f254456aa Improve docuementation consistency related to mbd_vdw 2022-05-09 20:53:47 +00:00
Tone Kokalj 51f48fe807 Grrrr: neb.x module didn't work: lfcpopt to lfcp renaming was only partially done 2022-01-08 21:20:23 +01:00
Tone Kokalj 2d63340666 updating PWgui to QE-7.0 2021-12-18 20:05:49 +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
Tone Kokalj b3c2a5e222 updating PWgui to v.6.6 2020-07-20 21:14:55 +02:00
Tone Kokalj 7a8a7ffe09 Updating/synchronizing PWgui to version 6.4 2019-03-01 17:52:53 +01:00
kokalj c20436ab82 updating ph.x PWgui module (asr + help file) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13857 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 08:35:50 +00:00
kokalj d64c83f70b updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13856 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 08:16:56 +00:00
kokalj 3a1c9c7065 updating pw.x PWgui module (mainly gate options and starting_charge) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13855 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 07:47:57 +00:00
kokalj 4a3fdba853 updating 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13353 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:49:55 +00:00
kokalj e71ffa17fc adding lshift_q variable and new options for electron_phonon 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13349 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:17:35 +00:00
kokalj 469b2273c9 updating options for occupations variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13348 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 14:06:13 +00:00
kokalj 78236f99eb updating pp.x PWgui modeule to cope with new LDOS and "|psi^2| "grid" options 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13347 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 13:57:53 +00:00
kokalj 451e78d387 "title" variable was not defined as string variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13277 c92efa57-630b-4861-b058-cf58834340f0
 2017-01-26 18:58:28 +00:00
kokalj 932f03d1fd bug fix: fatal typo for older versions of tcllib 
(spotted by Afshin Arjangmehr)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13101 c92efa57-630b-4861-b058-cf58834340f0
 2016-10-10 08:50:05 +00:00
kokalj 8fae424b09 updating the pw.x module: 
- defining new variables
- improving somewhat the layout of variables in gui
- more event-driven mechanism




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12802 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:26:08 +00:00
kokalj efa1e9a1c1 enhancing the treatment of dvscf_star and drho_star fortran structures 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12801 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:23:18 +00:00
kokalj d6b49dd074 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12796 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 19:00:31 +00:00
kokalj f265a0ee8a updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12795 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:59:42 +00:00
kokalj de71da0cb3 updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12794 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:58:55 +00:00
kokalj 843b84bcfb updating ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12793 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:58:07 +00:00
kokalj e83c2b8fe4 updating the PWgui's dos.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12792 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:57:40 +00:00
kokalj a335999f39 updating the PWgui's projwfc.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12791 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:56:52 +00:00
kokalj 10d7265d2b updating the PWgui's pp.x module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12790 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:55:57 +00:00
kokalj cccf7ce2f2 making gui aware of new input variable: london_c6(i), i=1,ntyp 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11596 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 19:12:42 +00:00
kokalj 8b3a6376b9 bugfix: event driven enabling/disabling of e1, e2, e3 & x0 wasn't working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11592 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 17:47:36 +00:00
kokalj db257b0b72 bugfix: tdosinboxes, i.e., irmin and irmax were wrongly defined in the gui 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11591 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 17:46:26 +00:00
kokalj 28d932cb04 adding new lpand filp input variables to bands module 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11590 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 17:44:33 +00:00
kokalj e8ef382477 synchronizing pw-help.tcl with the latest INPUT_PW.def description 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11589 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 17:43:30 +00:00
kokalj 253c1012c1 synchronizing the PWgui's ph.x module with the current state of QE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11305 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 11:18:38 +00:00
kokalj ccd57775f3 synchronizing/updating the PWgui's pw.x module with the current state of QE 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11304 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 10:25:50 +00:00
kokalj 1eac482e52 updating the atomic ld1.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10892 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 13:38:04 +00:00
kokalj 65916f73fd updating the dos.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10891 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 13:25:58 +00:00
kokalj d9f77a2b73 updating the bands.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10890 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 13:22:15 +00:00
kokalj e3e2d14454 updating the projwfc.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10889 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 12:59:59 +00:00
kokalj d1862fcfa5 updating the ph.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10888 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 12:53:17 +00:00
kokalj 288c9b03ec updating the neb.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10886 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 10:09:21 +00:00
kokalj fa820b1bea updating the pp.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10885 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-22 10:02:27 +00:00
kokalj ab19b7d812 updating the pw.x module of PWgui (i.e., synchronization with QE v-5.1svn) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10884 c92efa57-630b-4861-b058-cf58834340f0
 2014-04-18 14:18:27 +00:00
kokalj 8ef7adf8ba updating input variables 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9652 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:28:40 +00:00
kokalj c82ce05cec updating help file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9650 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:20:57 +00:00
kokalj 0d98500a3a adding plot_2d input variable 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9649 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:19:27 +00:00
kokalj bf01494729 updating help file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9648 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:13:53 +00:00
kokalj 0945a96332 adding new input variables + changing the values of logical variables from 1, 0 to .true., .false. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9647 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 13:13:21 +00:00
kokalj 1868778d51 updating help file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9646 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 12:58:16 +00:00
kokalj 8dd0381e42 adding plot_num = 19 option 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9645 c92efa57-630b-4861-b058-cf58834340f0
 2012-11-22 12:54:54 +00:00