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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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TST: Update the `test_multi_ligand` coordinates #253

Open BvB93 opened 2 years ago

BvB93 commented 2 years ago

The coordinates need updating; the optimum has been altered by an (unknown) upstream dependency.

Xref https://github.com/nlesc-nano/CAT/pull/252.