run

General usage,

$ dptools run [-h] [-m MODEL_LABEL] [-s] [-g] [-o OUTPUT] calculation structure [structure ...]

positional arguments:
  calculation           Type of calculation to run (spe, opt, cellopt, nvt-md, npt-md, eos, vib, or params.yaml)
  structure             File containing structure to run calculation on (.traj, .xyz, .cif, etc.)

optional arguments:
  -h, --help            show this help message and exit
  -m MODEL_LABEL, --model-label MODEL_LABEL
                        Label of specific model to use (see dptools set -h) (default: None)
  -s, --submit          Automatically submit job(s) to train model(s) once input has been created (default: False)
  -g, --generate-input  Only setup calculation and generate input files but do not run calculation (default: False)
  -o OUTPUT, --output OUTPUT
                        Name of file to write calculation output to (default: {calculation}.traj)

Quick reference examples

$ dptools run opt start.traj # simple atomic position optimization
$ dptools run cellopt start.traj # simple unit cell optimization
$ dptools run /path/to/params.yaml start.traj # custom param file simulation
$ dptools run -s eos 0*/start.traj # submit slurm job eos simulations on multiple structures
$ dptools run -s -m water nvt-md start.traj # submit slurm nvt-md run using set water model