Quick start¶
Prepare VASP calculations¶
Run VASP calculations at this step.
Collect paths of VASP calculations¶
We provided examples of VASP outputs at VASP_calculations_example.
Find all directories containing
OUTCAR
file:find . -name OUTCAR > paths.log
Remove the string ‘OUTCAR’ in
paths.log
.sed -i 's/OUTCAR$//g' paths.log
Specify the absolute paths in
paths.log
.sed -i "s#^.#${PWD}#g" paths.log
Build database¶
from agat.data import BuildDatabase
if __name__ == '__main__':
database = BuildDatabase(mode_of_NN='ase_dist', num_of_cores=16)
database.build()
Train AGAT model¶
from agat.model import Fit
f = Fit()
f.fit()
Application (geometry optimization)¶
from ase.optimize import BFGS
from ase.io import read
from agat.app import AgatCalculator
model_save_dir = 'agat_model'
graph_build_scheme_dir = 'dataset'
atoms = read('POSCAR')
calculator=AgatCalculator(model_save_dir,
graph_build_scheme_dir)
atoms = Atoms(atoms, calculator=calculator)
dyn = BFGS(atoms, trajectory='test.traj')
dyn.run(fmax=0.05)
Application (high-throughput prediction)¶
from agat.app.cata import HtAds
model_save_dir = 'agat_model'
graph_build_scheme_dir = 'dataset'
formula='NiCoFePdPt'
ha = HtAds(model_save_dir=model_save_dir, graph_build_scheme_dir=graph_build_scheme_dir)
ha.run(formula=formula)