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Add ability to read topology/coordinate info from CIF with _chem_comp_atom block#1144

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drroe merged 6 commits intoAmber-MD:masterfrom
drroe:fix.cif
Jul 30, 2025
Merged

Add ability to read topology/coordinate info from CIF with _chem_comp_atom block#1144
drroe merged 6 commits intoAmber-MD:masterfrom
drroe:fix.cif

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@drroe drroe commented Jul 30, 2025

Version 6.29.14. Addresses #1143. Previously cpptraj could only read CIF files with _atom_site data blocks.

Adds a test.

@drroe drroe merged commit 059222f into Amber-MD:master Jul 30, 2025
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@drroe drroe deleted the fix.cif branch July 30, 2025 17:46
@drroe drroe mentioned this pull request Jul 30, 2025
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