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mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation
https://gmso.mosdef.org
MIT License
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Fix failing LAMMPS writer test #815

Closed daico007 closed 5 months ago

daico007 commented 6 months ago

Define the box size of compound loading from SMILES string --> fix the flaky CHARMM improper ff test.

chrisjonesBSU commented 5 months ago

The only difference between the test file and the comparison file were small differences in the atomic positions. As we discussed on a recent dev call this might be due to loading the compound from SMILES in the test. I added a mol2 for the molecule used in this test to test/files and updated the atomic positions in the charmm.lamps file to use these coordinates now.

CalCraven commented 5 months ago

I checked pre-commit locally on this branch, it seems to work fine. I would suggest we merge this in as it'll fix the flaky tests, then we can update pre-commit and nail down any issues there in #816