interpolate.py

usage: interpolate.py [-h] [-n number of structures] [-max] [-min] [-e]
                      [-o output destination] [-u] [-t t1 [t2 ...]]
                      [infile [infile ...]]

interpolate between input structures

positional arguments:
  infile                one or more input coordinate files

optional arguments:
  -h, --help            show this help message and exit
  -n number of structures, --print-nstruc number of structures
                        number of interpolated structures to print
  -max, --print-maxima  print coordinates for potential energy maxima
  -min, --print-minima  print coordinates for potential energy minima
  -e, --print-energy    print energy and energy derivative instead of structures
  -o output destination, --output-destination output destination
                        output destination
                        $i will be replaced with zero-padded numbers
                        Default: traj-$i.xyz for structures, stdout for energies
  -u, --use-unfinished  use unfinished geometries (e.g. optimization still running)
  -t t1 [t2 ...], --print-ts t1 [t2 ...]
                        space-separated list of t values at which to print structures
                        {t| 0 <= t <= 1}