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Utilities#

Potential conversion#

There are two basic formats for ACE potentials:

  1. B-basis set - YAML format, i.e. 'Al.pbe.yaml'. This is an internal complete format for potential fitting.
  2. Ctilde-basis set - YACE (special form of YAML) format, i.e. 'Al.pbe.yace'. This format is irreversibly converted from B-basis set for public potentials distribution and for using in LAMMPS simulations.

Please see [pacemaker paper] for more details about B-basis and Ctilde-basis sets

To convert potential you can use following utility, that is installed together with pyace package into you executable paths: * YAML to yace : pace_yaml2yace. Usage:

  usage: pace_yaml2yace [-h] [-o OUTPUT] input [input ...]

Conversion utility from B-basis (.yaml file) to new-style Ctilde-basis (.yace
file)

positional arguments:
  input                 input B-basis file name (.yaml)

optional arguments:
  -h, --help            show this help message and exit
  -o OUTPUT, --output OUTPUT
                        output Ctilde-basis file name (.yace)

YAML potential timing#

Utility to run the single-CPU timing test for PACE (.yaml) potential. Usage:

pace_timing [-h] potential_file

YAML potential info#

Utility to show the basic information (type of embedding, cutoff, radial functions, n-max, l-max etc.) for PACE (.yaml) potential. Usage:

pace_info [-h] potential_file

Collect and store VASP data in pickle file#

Utility to collect VASP calculations from a top-level directory and store them in a *.pickle.gzip file that can be used for fitting with pacemaker. The reference energies should be provided for each element (default value is zero). Usage: 

usage: pace_collect [-h] [-wd WORKING_DIR] [--output-dataset-filename OUTPUT_DATASET_FILENAME]
                       [--free-atom-energy [FREE_ATOM_ENERGY [FREE_ATOM_ENERGY ...]]]

optional arguments:
  -h, --help            show this help message and exit
  -wd WORKING_DIR, --working-dir WORKING_DIR
                        top directory where keep calculations
  --output-dataset-filename OUTPUT_DATASET_FILENAME
                        pickle filename, default is collected.pckl.gzip
  --free-atom-energy [FREE_ATOM_ENERGY [FREE_ATOM_ENERGY ...]]
                        dictionary of reference energies (i.e. Al:-0.123 Cu:-0.456 Zn:-0.789)