Utilities#
Potential conversion#
There are two basic formats for ACE potentials:
- B-basis set - YAML format, i.e. 'Al.pbe.yaml'. This is an internal complete format for potential fitting.
- 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