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basic vasp xml output reader #4
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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.au<mailto: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:
#4
Commit Summary
* vaspxml
* vaspxml: improved a little
* vaspxml: minor fix
* vaspxml: add example file
File Changes
* A models/vasprun.xml<https://github.com/arohl/gdis/pull/4/files#diff-0> (5130)
* M src/file.c<https://github.com/arohl/gdis/pull/4/files#diff-1> (13)
* M src/file.h<https://github.com/arohl/gdis/pull/4/files#diff-2> (2)
* A src/file_vasp.c<https://github.com/arohl/gdis/pull/4/files#diff-3> (380)
* M src/interface.h<https://github.com/arohl/gdis/pull/4/files#diff-4> (2)
* M src/makefile.src<https://github.com/arohl/gdis/pull/4/files#diff-5> (2)
* M src/pak.h<https://github.com/arohl/gdis/pull/4/files#diff-6> (14)
Patch Links:
* https://github.com/arohl/gdis/pull/4.patch
* https://github.com/arohl/gdis/pull/4.diff
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—
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
|
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. |
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 GitHub<#4 (comment)>, or mute the thread<https://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
|
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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,