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Create tests for mcfgen.py #115

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emarinri opened this issue May 3, 2022 · 0 comments
Open

Create tests for mcfgen.py #115

emarinri opened this issue May 3, 2022 · 0 comments
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emarinri commented May 3, 2022 •
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Is your feature request related to a problem? Please describe.

The mcfgen script is not currently being automatically tested in any form.

Describe the solution you'd like

It'd be good to include unit tests for several PDB files with species of different topologies (i.e. with rings, united atom, all atom, zeolites). The resulting MCF in these tests should be compared to accepted MCF.
@emarinri emarinri self-assigned this May 3, 2022
@emarinri emarinri mentioned this issue May 3, 2022
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