search

arohl / gdis

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

basic vasp xml output reader #4

Closed ovhpa closed 6 years ago

ovhpa commented 6 years ago

Hello,

How about this basic gdis parser for vasp xml output (vasprun.xml)?

It provides a display of periodic chemical structures for complete or incomplete calculations, with output of the total energy. It is also possible to display each ionic step structure and energy, frame by frame. I add a simple example file (in models).

There is a lot of room for improvement, but I think it can be a good start, what is your opinion?

Sincerely,

arohl commented 6 years ago

looks great - have added to main tree

Can I suggest you change the header of the new file you created (file_vasp.c) to be under your name?

e.g. the last file type i Developed says:

==> file_qe.c <== /* Copyright (C) 2015 by Andrew Lloyd Rohl

a.rohl@curtin.edu.aumailto:a.rohl@curtin.edu.au

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

On 21 Feb 2018, at 10:09 pm, Okadome Valencia notifications@github.com<mailto:notifications@github.com> wrote:

Hello,

How about this basic gdis parser for vasp xml output (vasprun.xml)?

It provides a display of periodic chemical structures for complete or incomplete calculations, with output of the total energy. It is also possible to display each ionic step structure and energy, frame by frame. I add a simple example file (in models).

There is a lot of room for improvement, but I think it can be a good start, what is your opinion?

Sincerely,

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

https://github.com/arohl/gdis/pull/4

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/4, or mute the threadhttps://github.com/notifications/unsubscribe-auth/AKebLBK-Q2AW5PfKAYkf3K14t5xGZmDvks5tXCOdgaJpZM4SNsfy.

— 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

ovhpa commented 6 years ago

Thank you very much for your suggestion. I modified the file (previously I just copied the header).

BTW, I plan to add some plotting function for energy, force, stress, etc vs. ionic step, and simple band/DOS view.

arohl commented 6 years ago

cool!

I can’t see the changed header incorporate.

Andrew

On 26 Feb 2018, at 12:10 pm, Okadome Valencia notifications@github.com<mailto:notifications@github.com> wrote:

Thank you very much for your suggestion. I modified the file (previously I just copied the header).

BTW, I plan to add some plotting function for energy, force, stress, etc vs. ionic step, and simple band/DOS view.

— You are receiving this because you modified the open/close state. Reply to this email directly, view it on GitHubhttps://github.com/arohl/gdis/pull/4#issuecomment-368385093, or mute the threadhttps://github.com/notifications/unsubscribe-auth/AKebLIcxqsZ3wciwgVP6lMTNMhFKlh8Aks5tYi7NgaJpZM4SNsfy.

— 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