Add ability to extract box information to a data set#1066
Merged
drroe merged 8 commits intoAmber-MD:masterfrom Feb 2, 2024
Merged
Add ability to extract box information to a data set#1066drroe merged 8 commits intoAmber-MD:masterfrom
drroe merged 8 commits intoAmber-MD:masterfrom
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@swails Should I disable the PGI build? I'm not even sure how many people use that. |
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6.23.1.
Adds the
getboxkeyword to theboxcommand to allow extracting unit cell, fractional cell, or symmetric shape matrix data. Adds tests and updates the manual.