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Molara-Lab / Molara

Molara is a Python package for the visualization of chemical structures such as molecules or crystals. It provides a graphical user interface for importing structures from output files of popular computational chemistry software as well as for creating custom structures.
GNU General Public License v3.0
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Add .coord & _POSCAR suffix to example files #301

Closed adrianusler closed 7 months ago

adrianusler commented 7 months ago

The coord example files could not be opened because Molara didn't recognise a suffix. I have renamed them like this: coord1 -> coord1.coord etc.

In the long run, Molara should be able to handle cases where the suffix is missing, so this is not the perfect solution, but it solves the problem for now. We should not offer example files that cannot be opened...

codecov[bot] commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 27.21%. Comparing base (592f2b0) to head (76876a0). Report is 1 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #301 +/- ## ======================================= Coverage 27.21% 27.21% ======================================= Files 37 37 Lines 3123 3123 ======================================= Hits 850 850 Misses 2273 2273 ```

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ab5424 commented 7 months ago

I'm not in favour of adding a suffix to the POSCAR files. They never have a suffix, when written by VASP.

adrianusler commented 7 months ago

I'm not in favour of adding a suffix to the POSCAR files. They never have a suffix, when written by VASP.

Right, that's a good point. But then the importer code would have to be changed. It's definitely kind of awkward to offer a bunch of example files that cannot be opened...

ab5424 commented 7 months ago

I'm not in favour of adding a suffix to the POSCAR files. They never have a suffix, when written by VASP.

Right, that's a good point. But then the importer code would have to be changed. It's definitely kind of awkward to offer a bunch of example files that cannot be opened...

Yes, I would really appreciate the possibility to manually select the file format, but I don't have the time to implement that atm.

adrianusler commented 7 months ago

@ab5424 Would names like POSCAR_SrTiO3 or SrTiO3_POSCAR be ok as a quickfix?

ab5424 commented 7 months ago

I guess so.

adrianusler commented 7 months ago

I think this is now ready to merge @ab5424!

ab5424 commented 7 months ago

My idea with the file names in the POSCAR folder was to cover different naming conventions and see if they all can be opened then with out importers.

ab5424 commented 7 months ago

But I would be fine with merging this.

adrianusler commented 7 months ago

My idea with the file names in the POSCAR folder was to cover different naming conventions and see if they all can be opened then with out importers.

Yes, and I think it's a good idea to have these in the public repo once Molara can actually cover these. Until then, we should just play around with the local files