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SMTG-Bham / galore

Gaussian and Lorentzian smearing of simulated spectra
GNU General Public License v3.0
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Ability to load VASP files directly #5

Closed utf closed 7 years ago

utf commented 8 years ago

Although I've already written the code to load a DOS from the DOSCAR and POSCAR files, it probably makes sense to write a quick vasprun.xml parser instead. That way only one file is needed for analysis.

The main caveat is that the vasprun.xml file is generally at least an order of magnitude larger than the DOSCAR file. Also, the DOS is given to a greater precision in the DOSCAR file. What do people think?

ajjackson commented 8 years ago

Verdict from discussion: The difference in size between DOSCAR and vasprun.xml usually a factor of 3-4 and the size is generally "emailable" (i.e. < 10 MB) after gzip compression. Size is not a huge concern. If the XML file is easier to work with, we should use it.

ajjackson commented 8 years ago

Can we discuss what reading from a DOSCAR actually means? Are we just talking total DOS or do we want some facility to pull out the pDOS contributions as well?

ajjackson commented 7 years ago

At the moment Galore will cheerfully read the DOSCAR.1 file in the tests for a regular DOS (not a pDOS).

utf commented 7 years ago

Closed by Pull Request: #8