refactor code so that it can be used to parse standalone lines

libAtoms / extxyz

Extended XYZ specification and parsers

MIT License

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refactor code so that it can be used to parse standalone lines #3

Open bernstei opened 2 years ago

bernstei commented 2 years ago

The original fortran libAtoms extxyz comment line parser was the same as the fortran command line parser. It would be nice to restore this compatibility by making the new extxyz comment line parser usable for the command line passed to a (fortran, but anything, really) program. This requires refactoring the new extxyz code so that the part that parses the comment line can be called with a string. independently of the rest of it, just returning a dict like info.

jameskermode commented 5 months ago

This would also be needed to allow this library to be used by OVITO, see https://matsci.org/t/cartesian-vs-scaled-coordinates-reading-extxyz-files/51746