sencer / xyz_tools

TODOs

• All scripts should be chain-able, so that the output of one can be used as an input to the other.

• Should potentially read other formats, primarily lammpstrj.

• XYZ with celldm is a good internal representation.

• frame-getters:

• first: first to n

• frame: n to m

• last : m to last

• while first and last can use frame, probably more efficient to do separately.

• do tolmp

• change the main name to trj from xyz; it should call the converters fromlmp and tolmp if trj extension is .lammpstrj