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ifilot / atom-architect

Visualization and building tool for electronic structure calculations
GNU Lesser General Public License v3.0
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Feature request: Allowing VASP files without standard names #8

Closed joerivan closed 1 month ago

joerivan commented 1 month ago

The standard files used by VASP which are read by atom-architect are POSCAR CONTCAR and OUTCAR files. Sometimes when working with multiple VASP files it is easy to slightly change the names of these files like POSCAR_1, CONTCAR.final, or OUTCAR_last.

I would thus suggest that atom-architect could import, or try to import, files even if they do not posses the standard VASP names.

The Geometry optimization analysis tab already supports these multiple types of OUTCAR file name changes.

joerivan commented 1 month ago

Files starting with POSCAR CONTCAR and OUTCAR can be opened since Patch 0.2.3

The only thing that might be missing is that these variations on the standard files do not yet appear in the File -> Open prompt, the files manager does not recognize them as valid input files.

ifilot commented 1 month ago

I am unable to reproduce this (see example below). Can you share some further details where this is exactly occurring?

image

joerivan commented 1 month ago

It only appears to be a problem for me in the Geometry optimization analysis window. In this folder, I also have OUTCAR files with different names. Indeed for the normal viewer, the files do appear.

Screenshot fileexplorer

ifilot commented 1 month ago

The problem should be resolved now.