-
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
andlast
can useframe
, probably more efficient to do separately. -
do
tolmp
-
change the main name to trj from xyz; it should call the converters
fromlmp
andtolmp
if trj extension is.lammpstrj