Offering parsers for different molecular simulation programs is convenient for users, but it is a lot of initial work, it is potentially a lot of maintenance work (keeping up with changes in new versions), and it is error-prone.
Moving forward, we should put an emphasis on encouraging users to use the flat file parser or numpy arrays as input. This is a bit more work for the users, but comes with the benefit of more security and less maintenance work.
ptmerz
commented
3 years ago
Offering parsers for different molecular simulation programs is convenient for users, but it is a lot of initial work, it is potentially a lot of maintenance work (keeping up with changes in new versions), and it is error-prone.
Moving forward, we should put an emphasis on encouraging users to use the flat file parser or numpy arrays as input. This is a bit more work for the users, but comes with the benefit of more security and less maintenance work.
Note: We have a list of the data used by physical validation here: https://physical-validation.readthedocs.io/en/latest/parsers.html#data-contained-in-simulationdata-objects
The equipartition tests have the highest requirements, as they use positions, velocities, and information about the molecules in the system.