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coltonbh / qcio

A package for structured Quantum Chemistry data.
MIT License
4 stars 2 forks source link

Structure.from_xyz() and Structure.to_xyz() now support qcio.Identifi… #56

Closed coltonbh closed 2 months ago

coltonbh commented 2 months ago

…ers and place arbitrary comments into Structure.extras["xyz_comments"]. Added support for multi-structure xyz files.