# creates: cu1o.png, cu2o.png, cu3o.png
import os
from ase.io import read, write
from ase.cli.main import main
from ase.db import connect

for name in ['bulk.db', 'ads.db', 'refs.db']:
    if os.path.isfile(name):
        os.remove(name)

# Run the tutorial:
with open('bulk.py') as fd:
    exec(fd.read())
with open('ads.py') as fd:
    exec(fd.read())
with open('refs.py') as fd:
    exec(fd.read())

for cmd in ['ase db ads.db ads=clean --insert-into refs.db',
            'ase db ads.db ads=clean --delete --yes',
            'ase db ads.db pbc=FFF --insert-into refs.db',
            'ase db ads.db pbc=FFF --delete --yes']:
    main(args=cmd.split()[1:])

with open('ea.py') as fd:
    exec(fd.read())

# Create the figures:
for n in [1, 2, 3]:
    a = read('ads.db@Cu{}O'.format(n))[0]
    a *= (2, 2, 1)
    write('cu{}o.pov'.format(n), a,
          rotation='-80x',
          display=False, run_povray=True)

# A bit of testing:
row = connect('ads.db').get(surf='Pt', layers=3, ads='O')
assert abs(row.ea - -4.724) < 0.001
assert abs(row.height - 1.706) < 0.001