Single Point

A minimal example configuration file for janus singlepoint is:

struct: "tests/data/NaCl.cif"
arch: mace_mp

An example configuration file with all parameters set for janus singlepoint is:

arch: mace_mp
device: cpu
model: "tests/models/mace_mp_small.model"
calc_kwargs:
  dispersion: True

struct: "tests/data/NaCl.cif"
properties:
  - energy
  - hessian
out: NaCl-results.extxyz

file_prefix: NaCl
read_kwargs:
  index: ":"
write_kwargs:
  invalidate_calc: False

log: singlepoint-log.yml
summary: singlepoint-summary.yml
tracker: False
progress_bar: True