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torbjornbjorkman / cif2cell

Generating geometries for electronic structure calculations from CIF files.
GNU General Public License v3.0
41 stars 23 forks source link

add tests from bug reports #10

Open ltalirz opened 4 years ago

ltalirz commented 4 years ago

Before publishing a version 2.0 I'll redo the runs of the ICSD and COD databases that I did before publishing it in the first place. Writing that, I realized that an obvious thing to do is to go through my inbox after all bugreports that have come in over the years and add all those cifs to a test suite.

ltalirz commented 4 years ago

@torbjornbjorkman How's it going? Any chance you'll find some time to work on this in the near future?

There's also an open PR that you could merge. Cheers, Leo

ltalirz commented 4 years ago

@torbjornbjorkman This might be a good goal for this week, what do you say?