mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
119 stars 77 forks source link

Defining a Foyer XML format #317

Open mattwthompson opened 4 years ago

mattwthompson commented 4 years ago

There are now a few force field XML formats: the original OpenMM XML, Foyer's soft fork, Open Force Field's flavor (https://github.com/openforcefield/openforcefields/tree/master/openforcefields/offxml), and another we are developing in the backend. To somewhat clarify compatibility, I propose we introduce a Foyer-specific file extension that explicitly tells a loader that a given XML is meant to be a Foyer XML. This can be .foyerxml, .fxml, or something else, I don't have a strong preference. This would involve

What do you think @mosdef-hub/mosdef-contributors?

mikemhenry commented 4 years ago

Sounds reasonable, .ffxml might be better for SEO someday so we don't conflict with fxml. We could also have a tag like this <foyer_xml version="0.7"> so that we can track changes we make to our schema and know what tags to expect when parsing.