Commit af3d48af authored by Jens Jørgen Mortensen's avatar Jens Jørgen Mortensen

Merge branch 'opt-test' into agts7

parents 7b35cc82 651bc454
# Creates: C5H12-gpaw.csv
def workflow():
from myqueue.job import Job
return [
Job('C5H12.agts.py@8x25s')]
if __name__ == '__main__':
from ase.optimize.test.C5H12 import *
# Creates: CO_Au111.csv
def workflow():
from myqueue.job import Job
return [
Job('CO_Au111.agts.py')]
if __name__ == '__main__':
from ase.optimize.test.CO_Au111 import *
# Creates: Cu_bulk.csv
def workflow():
from myqueue.job import Job
return [
Job('Cu_bulk.agts.py')]
if __name__ == '__main__':
from ase.optimize.test.Cu_bulk import *
# Creates: H2-emt.csv, H2-gpaw.csv
def workflow():
from myqueue.job import Job
return [
Job('H2.agts.py@8x25s')]
if __name__ == '__main__':
from ase.optimize.test.H2 import *
# Creates: N2Cu-N2.csv, N2Cu-surf.csv
def workflow():
from myqueue.job import Job
return [
Job('N2Cu_relax.agts.py')]
if __name__ == '__main__':
from ase.optimize.test.N2Cu_relax import *
# Creates: nanoparticle.csv
def workflow():
from myqueue.job import Job
return [
Job('nanoparticle.agts.py@8x2m')]
if __name__ == '__main__':
from ase.optimize.test.nanoparticle import *
from ase.db import connect
from ase.optimize.test.systems import create_database
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:
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)
if __name__ == '__main__':
create_database_gpaw()
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