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319 Commits

Author SHA1 Message Date
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
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
Paolo Giannozzi 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
Tone Kokalj af580b5874 A few more changes so that "make gui" creates a functional PWgui. 2019-03-01 23:44:12 +01:00
Tone Kokalj 7a8a7ffe09 Updating/synchronizing PWgui to version 6.4 2019-03-01 17:52:53 +01:00
kokalj 4ec8168d1c small improvements 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13864 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 10:41:50 +00:00
kokalj 08f2f4ba47 fixing make.inc problem, which does not always exist and the non-existence prevents the "clean" targets from working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13863 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 10:05:57 +00:00
kokalj fbd30721b7 make.sys --> make.inc 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13861 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 09:38:22 +00:00
kokalj 848a76d3c9 disabling the module for no-longer-existing d3.x 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13860 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 09:34:15 +00:00
kokalj 11590b17ad updating wellcome image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13859 c92efa57-630b-4861-b058-cf58834340f0
 2017-09-26 09:27:40 +00:00
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 e140c95d0a updating version to 6.1 in wellcome image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13356 c92efa57-630b-4861-b058-cf58834340f0
 2017-02-24 15:07:46 +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 8e88065815 better regexp for namelists 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12804 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:29:37 +00:00
kokalj 6f103fff47 version number in wellcome picture updated to 6.0 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12803 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-19 15:27:29 +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 a4b6ec46d7 PWgui version of SVN sources is always "svn" 
("make pwgui-source" makes the tarball with correct VERSION when called from the QE release.sh script)




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12789 c92efa57-630b-4861-b058-cf58834340f0
 2016-08-18 18:54:23 +00:00
giannozz 02ce4df8d6 make.sys => make.inc. All other codes using make.sys should modify their build 
mechanism accordingly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12539 c92efa57-630b-4861-b058-cf58834340f0
 2016-06-25 07:26:50 +00:00
kokalj 30e66063e5 version update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11598 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 19:22:59 +00:00
kokalj 9436105fe1 version update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11597 c92efa57-630b-4861-b058-cf58834340f0
 2015-06-19 19:13:18 +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 ce9626a3e6 Tcl/Tk tree has changed in Debian; files adopted so as to make the automatic creation of pwgui out-of-the-box binary operational 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11312 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 13:43:15 +00:00
kokalj 712f373fc7 adding test for verbosity flag 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11311 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 12:15:52 +00:00
kokalj 5e2b75ff1c version update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11310 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 12:15:10 +00:00
kokalj 383aa0b4dd adding instalation instructions for Archlinux (due to Gonzalo Aguirre) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11309 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 12:14:46 +00:00
kokalj 24db46eac2 smallish ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11308 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 12:13:39 +00:00
kokalj 1be043844c updating version number in pwgui welcome image 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11307 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 12:12:52 +00:00
kokalj a50ecf2190 default machinery handling the ph.x's verbosity flag, i.e., several options indicate the same thing, make pwgui aware of this 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11306 c92efa57-630b-4861-b058-cf58834340f0
 2015-01-13 11:20:25 +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