Add ability to extract box information to a data set

Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.

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Add ability to extract box information to a data set #1066

Closed drroe closed 9 months ago

drroe commented 10 months ago

6.23.1.

Adds the getbox keyword to the box command to allow extracting unit cell, fractional cell, or symmetric shape matrix data. Adds tests and updates the manual.

drroe commented 9 months ago

@swails Should I disable the PGI build? I'm not even sure how many people use that.

https://jenkins.jasonswails.com/blue/organizations/jenkins/amber-github%2Fcpptraj/detail/PR-1066/1/pipeline