ryjmacdonell
commented
7 years ago Input auto formatting: Is there an 'natm' line? Is there a comment line? Where are the strings located? How many elements per line? Need to distinguish int vs. float vs. str for each item to recognize pattern.
Output auto formatting: By filename extension (.xyz, .col, .columbus, .zmt, .zmat, .dat; default: xyz).
Automatically assign a geometry format based on the filename (e.g. .xyz, .zmt). Alternatively, attempt to parse the input with different formats. Can set fmt='auto' as the default.
Output should be similar: based on the provided filename (or on the format of the input?).