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349 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 fa61f9be8d version set to 7.1 2022-06-08 16:15:35 +02:00
Tone Kokalj 7926d9fdc1 PWgui needs Guib 1.0 2022-06-08 16:14:46 +02:00
Tone Kokalj 8463fb2133 implementation of GUI for RISM 2022-06-08 16:13:45 +02:00
Tone Kokalj e97d7e0a96 welcome image updated to v7.1 2022-06-08 16:09:36 +02:00
Tone Kokalj 116be4f6a3 descreasing the height of text widgets to 200 pt 2022-06-07 16:10:22 +02:00
Tone Kokalj 3b3bed1bbf partially updating PWgui (not yet fully 7.1) 2022-06-07 16:09:29 +02:00
Tone Kokalj 14ebb6925f adding some new input files for testing PWgui 2022-06-07 16:08:33 +02:00
Hsin-Yu Ko 4f254456aa Improve docuementation consistency related to mbd_vdw 2022-05-09 20:53:47 +00:00
Tone Kokalj 0669381056 forgot to remove pwgui_reformat from Makefile 2022-01-10 09:09:04 +01:00
Tone Kokalj 7f8bb7ba0f more descriptive error, when wrong option is used 2022-01-09 10:47:19 +01:00
Tone Kokalj 737560c540 oops... 2022-01-09 10:43:02 +01:00
Tone Kokalj 6b3f0527a2 not needed anymore 2022-01-09 10:38:24 +01:00
Tone Kokalj c44a5cb9c7 updating README type files 2022-01-09 10:33:51 +01:00
Tone Kokalj 1e22e1773f one more change to make pwgui work without "make init" (help menu is 
almost empty in this case)
 2022-01-08 22:00:33 +01:00
Tone Kokalj 46039d31e6 openInput method added to Guib that enables to open input file from a 
command line (used for pwgui -o option); Guib version upgraded to 0.7.
 2022-01-08 21:46:34 +01:00
Tone Kokalj 7417063739 Removing pwgui_reformat, because its functionally was integrated 
into pwgui as "pwgui --reformat program inputFile". With this
option pwgui reads the input file, checks for its syntax
correctness, and prints it as nicely formatted. The usage of pwgui
is now the following:

    pwgui [-h] |  [-r program inputFile] [-o program inputFile]

    Description of options:

    -h
    -?
    --help
          Print this usage message.

    -r  program  inputFile
    --reformat  program  inputFile
          Read the "inputFile" of the QE's "program" (e.g. 1pw.x, pp.x, ...),
          check its syntax for correctness, and print it nicely formatted.

    -o  program  inputFile
    --open  program  inputFile
          Open the "inputFile" of the QE's "program" (e.g. pw.x, pp.x, ...)
          in PWgui.

    Valid values for "program" are:

          bands.x    or  bands
          d3.x       or  d3
          dos.x      or  dos
          pw.x       or  pw
          projwfc.x  or  projwfc
          ph.x       or  ph
          ld1.x      or  atomic
          hp.x       or  hp
          neb.x      or  neb
          pp.x       or  pp
 2022-01-08 21:25:47 +01:00
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 620d02a5ab typo 2022-01-08 12:48:52 +01:00
Tone Kokalj 62229f0dae - deleting PWgui/doc/INPUT_*html files (it was a bad idea to add them to 
repository)

- QE toplevel Makefile: "make gui" now makes a link to pwgui in bin/

- pwgui script was simplified
 2022-01-08 11:08:07 +01:00
Tone Kokalj cf31d4237e "make init" is not needed anymore to use the repository version of PWgui, hence the CMake build does not need to care about "make init" 2022-01-06 18:06:43 +01:00
Tone Kokalj 9b95c3c11a simplifying the handling of documentation; PWgui docs are now located in doc/ 2022-01-06 17:58:35 +01:00
Tone Kokalj 3db090d973 simplifying the handling of documentation; PWgui docs are now located in doc/ 2022-01-06 17:57:37 +01:00
Tone Kokalj 3541cf7d53 moved docs from doc/pwdocs/ to doc/ 2022-01-06 13:19:51 +01:00
Tone Kokalj 0d85666bc1 importing 2021-12-18 20:13:33 +01:00
Tone Kokalj 06ef2c15ad version set to 7.0 2021-12-18 20:13:01 +01:00
Tone Kokalj 5b14f5e5fa version set to 7.0 2021-12-18 20:12:31 +01:00
Tone Kokalj feff2fa7f9 installation instructions somewhat shortened 2021-12-18 20:11:38 +01:00
Tone Kokalj 2d63340666 updating PWgui to QE-7.0 2021-12-18 20:05:49 +01:00
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