esta.grrmBag.com2xyz
¶
get xyz file from *com file of the GRRM or gaussian input file
get_coord(filename)
¶
get coord and atomic labesls from com file of gaussian or GRRM17
input:
input filename
output:
scalar; no of atoms
list; for atomic labels
array; for atomic positions
get_coord_grrm_kin(filename)
¶
get coord and atomic labesls from com file of GRRM17 com file with kinetic options
input:
input filename
output:
scalar; no of atoms
list; for atomic labels
array; for atomic positions
get_xyz_file(filename, filetype=None)
¶
get xyz file from com file
input:
label: string list or string array
pos: array of shape (natoms, 3)
infile: input file name
otuput:
xyz file in the present dir; name of file derived from input file