pacemaker
command line interface#
pacemaker
is an utility for fitting the atomic cluster expansion potential. Usage:
usage: pacemaker [-h] [-c] [-o OUTPUT] [-p POTENTIAL] [-ip INITIAL_POTENTIAL]
[-b BACKEND] [-d DATA] [--query-data] [--prepare-data]
[--rebuild] [-l LOG] [-dr] [-t]
[input]
Fitting utility for atomic cluster expansion potentials
positional arguments:
input input YAML file, default: input.yaml
optional arguments:
-h, --help show this help message and exit
-c, --clean Remove all generated data
-o OUTPUT, --output OUTPUT
output B-basis YAML file name, default:
output_potential.yaml
-p POTENTIAL, --potential POTENTIAL
input potential YAML file name, will override input
file 'potential' section
-ip INITIAL_POTENTIAL, --initial-potential INITIAL_POTENTIAL
initial potential YAML file name, will override input
file 'potential::initial_potential' section
-b BACKEND, --backend BACKEND
backend evaluator, will override section
'backend::evaluator' from input file
-d DATA, --data DATA data file, will override section 'YAML:fit:filename'
from input file
--query-data query the training data from database, prepare and
save them
--prepare-data prepare and save training data only
--rebuild force to rebuild necessary neighbour lists
-l LOG, --log LOG log filename, default: log.txt
-dr, --dry-run Dry run: performs all preprocessing and analysis, but
do not do the fitting
-t, --template Create a template 'input.yaml' file
-v, --version Show version info
--no-fit Do not fit the potential
--no-predict Do not compute and save the predictions
--verbose-tf Make tensorflow more verbose (off by defeault)