The source project of this merge request has been removed.
ENH: Add atoms constraints and cell parameters to the extxyz format
Two main things are done (although I am not sure if they could be already done):
- I/O of the atoms constraints by adding a 'cnstr' column which is 'F' for fixed atoms and 'M' (from mobile) otherwise
- I/O of the cell parameters instead of the lattice vectors in the properties line
Example:
write('test.extxyz', atoms, columns=['symbols', 'positions', 'cnstr', 'tags'], cellpars=True)