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
toyace
: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:
```c
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