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ENH: Add atoms constraints and cell parameters to the extxyz format

Arcesio Castaneda Medina requested to merge (removed):adds-to-extxyz-io into master

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)

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