Equation of State

A minimal example configuration file for janus eos is:

arch: mace_mp

struct: "tests/data/NaCl.cif"

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

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

struct: "tests/data/NaCl.cif"
min_volume: 0.9
max_volume: 1.1
n_volumes: 10
eos_type: birchmurnaghan
minimize: True
minimize_all: True
fmax: 0.01
minimize_kwargs:
  filter_kwargs:
    constant_volume: True
write_structures: True
plot_to_file: True

file_prefix: NaCl
read_kwargs:
  index: "0"
write_kwargs:
  invalidate_calc: True

log: eos-log.yml
summary: eos-summary.yml
tracker: False