Use new stuff from ase

parent 52e07926
Pipeline #20831754 passed with stage
in 2 minutes and 36 seconds
def agts(queue):
queue.add('C5H12.agts.py',
walltime=25,
ncpus=8,
creates=['C5H12-gpaw.csv'])
if __name__ == "__main__":
from ase.optimize.test.C5H12 import *
def agts(queue):
queue.add('CO_Au111.agts.py',
creates=['CO_Au111.csv'])
if __name__ == "__main__":
from ase.optimize.test.CO_Au111 import *
def agts(queue):
queue.add('Cu_bulk.agts.py',
creates=['Cu_bulk.csv'])
if __name__ == "__main__":
from ase.optimize.test.Cu_bulk import *
def agts(queue):
queue.add('H2.agts.py',
walltime=25,
ncpus=8,
creates=['H2-emt.csv', 'H2-gpaw.csv'])
if __name__ == "__main__":
from ase.optimize.test.H2 import *
def agts(queue):
queue.add('N2Cu_relax.agts.py',
creates=['N2Cu-N2.csv', 'N2Cu-surf.csv'])
if __name__ == "__main__":
from ase.optimize.test.N2Cu_relax import *
def agts(queue):
queue.add('nanoparticle.agts.py',
walltime=2 * 60 + 15,
ncpus=8,
creates=['nanoparticle.csv'])
if __name__ == "__main__":
from ase.optimize.test.nanoparticle import *
def agts(queue):
queue.add('neb.agts.py',
walltime=15 * 60,
ncpus=12,
creates=['neb-emt.csv', 'neb-gpaw.csv'])
if __name__ == '__main__':
from ase.optimize.test.neb import *
from ase.db import connect
from ase.optimize.test.systems import create_database
from gpaw import GPAW
def create_database_gpaw():
create_database()
db = connect('systems.db')
systems = [row.toatoms() for row in db.select()]
for atoms in systems:
atoms.calc = GPAW(mode='lcao', txt=None)
db.write(atoms)
if __name__ == '__main__':
create_database_gpaw()
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment