Elasticity

A minimal example configuration file for janus elasticity is:

arch: mace_mp

struct: "tests/data/NaCl.cif"

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

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

struct: "tests/data/NaCl.cif"
fmax: 0.1
log: null
minimize: true
minimize_all: true
minimize_kwargs:
  filter_kwargs:
    constant_volume: True

n_strains: 2
normal_magnitude: 0.01
shear_magnitude: 0.1

file_prefix: NaCl
write_structures: true
write_voigt: true
read_kwargs:
  index: "0"
write_kwargs:
  invalidate_calc: True

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