Open uppittu11 opened 3 years ago
Standardization sounds good. I'll edit this comment later and add as needed.
Possible ideas:
Correct me if I misremember these: Warnings should be issued for when writing a file type that would incur some information loss. An example mentioned was "standard" .xyz files vs cassandra .xyz, or writing .gro files from fully-parametrized FFs.
So here are the components of a file reader/writer mentioned yesterday and in the comments above:
write_positions
write_bonds
write_angles
Also we would want to include intermediate abstract classes for writers with many styles (i.e. cassandra xyz vs standard xyz, or GOMC psf vs CHARMM psf, etc.)
I think this is enough to get started on a PR, but feel free to keep posting suggestions.
There should be a standard format for file readers and writers so that they can be consistent and extensible. Standardization could be enforced by defining an abstract class that each reader/writer inherits from (pydantic could help with this). But before we get started on this we should agree on what components need to be in the abstract class. @mosdef-hub/mosdef-contributors, what are everyone's thoughts on this?
Related to #51