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Amber-MD / cpptraj Public

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Implement standard XYZ format#927

Merged

drroe merged 15 commits intoAmber-MD:masterAmber-MD/cpptraj:masterfrom

drroe:fixxyzdrroe/cpptraj:fixxyzCopy head branch name to clipboard

Dec 17, 2021

Conversation Commits15 (15)Checks Files changed

Merged

Implement standard XYZ format#927
drroe merged 15 commits intoAmber-MD:masterfrom
drroe:fixxyz

Commits

Commits on Dec 17, 2021

Start revamping XYZ detection
drroe
committed
Recognized the regular XYZ format
drroe
committed
Add parsing of box information
drroe
committed
Add files for reading box coords test
drroe
committed
Add test for reading box coords from comments
drroe
committed
Add namexyz format write
drroe
committed
Ensure box coords are written in comment
drroe
committed
Add standard format write for xyz
drroe
committed
Bsae box write on what coord info states, not what frame has
drroe
committed
Specify the type
drroe
committed
namexyz (standard xyz) now the default
drroe
committed
Minor version bump to 6.1.0. Support for standard XYZ format; now the
drroe
committed
Update XYZ output format options
drroe
committed
Add case for UNKNOWN (likely trajout)
drroe
committed
Fix clean rule
drroe
committed

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