- Pymatgen Structure/Molecule instance are used as core structure for different routing, if you have other class to parse your structure, the final structure should be converted to Pymatgen one.
- All of building and analysing modulea are in maptool/core
- The basic data output should use io/DataIO class, the json or yaml format is also accept.
- Try to avoid
gotocommand, unless you have no choice. - The final functional function should only accept the structure and other parameters, no keyboard input function should be include in it.