def test(calculators=tuple(),
jobs=0,
verbose=False,
stream='ignored',
strict='ignored'):
"""Run the tests programmatically.
This is here for compatibility and perhaps convenience."""
from ase.cli.main import main
if stream != 'ignored':
warnings.warn('Ignoring old "stream" keyword', FutureWarning)
if strict != 'ignored':
warnings.warn('Ignoring old "strict" keyword', FutureWarning)
args = ['test']
if verbose:
args += ['--verbose']
if calculators:
args += ['--calculators={}'.format(','.join(calculators))]
if jobs:
args += '--jobs={}'.format(jobs)
main(args=args)
from ase.cli.main import main main()
for name in ['bulk.db', 'ads.db', 'refs.db']:
if os.path.isfile(name):
os.remove(name)
# Run the tutorial:
for filename in ['bulk.py', 'ads.py', 'refs.py']:
runpy.run_path(filename)
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:])
runpy.run_path('ea.py')
# Create the figures:
for n in [1, 2, 3]:
a = read('ads.db@Cu{}O'.format(n))[0]
a *= (2, 2, 1)
renderer = write('cu{}o.pov'.format(n), a, rotation='-80x')
renderer.render()
# 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