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basic vasp xml output reader #4

Merged
merged 5 commits into from
Feb 25, 2018
Merged

basic vasp xml output reader #4

merged 5 commits into from
Feb 25, 2018

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ovhpa
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@ovhpa ovhpa commented Feb 21, 2018

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 arohl merged commit a1a1110 into arohl:master Feb 25, 2018
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arohl commented Feb 25, 2018 via email

@ovhpa
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ovhpa commented Feb 26, 2018

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.

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arohl commented Feb 26, 2018 via email

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2 participants