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Fix AmberParm.from_structure with CMAPs #1233

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merged 2 commits into from Feb 18, 2022

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@swails swails commented Feb 18, 2022

AmberParm.from_structure would fail when converting a topology of some sort that contained only a CMAP, despite this being a now-supported potential term in canonical Amber topology files.

This was already properly supported when reading Amber topology files, but not when converting from another format. This adds a test and fixes that shortcoming.

Fixes #1228

@swails swails merged commit c848e17 into ParmEd:master Feb 18, 2022
@swails swails deleted the bugfix/fix-amber-with-cmap branch February 18, 2022 18:11
swails added a commit to swails/ParmEd that referenced this pull request Feb 18, 2022
* Add a test that fails with the current bug

* Fix the bug
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Amber19SB and cmaps
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