Add GPAW parameters to rows

parent ca0dc916
Pipeline #20947028 passed with stage
in 3 minutes and 10 seconds
from ase.db import connect
from ase.optimize.test.systems import create_database
from gpaw import GPAW
from gpaw import GPAW, PW
def create_database_gpaw():
create_database()
db = connect('systems.db')
systems = [row.toatoms() for row in db.select()]
db = connect('systems-gpaw.db')
for atoms in systems:
atoms.calc = GPAW(mode='lcao', txt=None)
if atoms.number_of_lattice_vectors != 3:
atoms.center(vacuum=3.5)
atoms.calc = GPAW(mode=PW(500), # 'lcao',
# basis='dzp',
kpts={'density': 2.0},
txt=None)
db.write(atoms)
......
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