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mphowardlab / lammpsio

Python tools for working with LAMMPS files
BSD 3-Clause "New" or "Revised" License
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Check that property is set in the conversion methods #59

Closed clpetix closed 1 month ago

clpetix commented 1 month ago

@mphoward this should address the issues that I had when using the GSD frame directly. The to_hoomd_gsd already checked all of the properties with has_XX()methods.

Once this is good to go, then PR #54 should also be ready for review!

clpetix commented 1 month ago

@mphoward I added a unit test that makes a snapshot from a minimal GSD and then checks that snap.molecule initializes to the default zeros when called. I also confirmed that this test previously failed before these changes.

This should be good for you to look at again!

clpetix commented 1 month ago

@mphoward , that makes sense. This should be good now!