search

arohl / gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
GNU General Public License v2.0
43 stars 17 forks source link

Gui uspex #16

Closed ovhpa closed 5 years ago

ovhpa commented 5 years ago

Dear Prof. Rohl,

I update the USPEX implementation on GDIS in order to cope with its new 10.1 version. I also made quite some changes:

If you find something extra that would be nice to add, please don't hesitate.

arohl commented 5 years ago

Merged

How do I get access to USPEX 10.1 to try it out?

Thanks

Andrew

— Prof Andrew Rohl Director | Curtin Institute for Computation Professor of Computational Science | Department of Chemistry Curtin University PO Box U 1987 Perth, WA 6845 Ph: +61 8 9266 3124 Fax: +61 8 9266 2300 Web: http://computation.curtin.edu.au

On 22 Nov 2018, at 9:46 pm, Okadome Valencia notifications@github.com<mailto:notifications@github.com> wrote:

Dear Prof. Rohl,

I update the USPEX implementation on GDIS in order to cope with its new 10.1 version. I also made quite some changes:

If you find something extra that would be nice to add, please don't hesitate.

You can view, comment on, or merge this pull request online at:

https://github.com/arohl/gdis/pull/16

Commit Summary

File Changes

Patch Links:

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHubhttps://github.com/arohl/gdis/pull/16, or mute the threadhttps://github.com/notifications/unsubscribe-auth/AKebLKJKUBFMIhPBcRpxkzwlgMza2RM6ks5uxqrAgaJpZM4YvYau.

ovhpa commented 5 years ago

Dear Prof. Rohl,

I think USPEX v.10.1 can be download from here: http://uspex-team.org/en/uspex/downloads You will have to write a script similar to https://gist.github.com/ovhpa/59428fe32b9fd72c1ff3d9f2d3577190 to launch calculation directly from gdis, and name it run_uspex. It will receive a -9 argument when "ver 10.1" is not selected in GDIS gui (at calculation page) and -m when "OCTAVE" is not selected (or both -9 -m if none are selected).

At present I'm not sure in what form USPEX is distributed. If you received a virtual disk version, you will have to either extract the source from it, or modify run_uspex script so it call USPEX through the virtual disk interface.

If you use 9.4.4, you can simply go to its src directory and prepare a src.tar.gz archive of it and place it under /opt/uspex/mat/944 and /opt/uspex/oct/944 directories if you plan to use my script. No modification should be required to run it from matlab or octave*

For 10.1, there are some modifications to run it from octave/matlab which I haven't report to USPEX team yet. I will do it after I come back from weekend (it is a 3-days long weekend in Japan right now).

In any case you can still save an INPUT.txt file with the save button of GDIS gui and launch USPEX from its usual command.

If you need further assistance, please let me know,

* however if you run USPEX with Octave, I recommend that you add the following line in the beginning (3rd line for ex.) of USPEX.m file: warning('off', 'Octave:possible-matlab-short-circuit-operator'); to remove the numerous unnecessary warning ;)