def test_optimizer(systems, optimizer, calculator, prefix='', db=None,
eggbox=0.0):
"""Test optimizer on systems."""
for name, atoms in systems:
if db is not None:
optname = optimizer.__name__
id = db.reserve(optimizer=optname, name=name)
if id is None:
continue
atoms = atoms.copy()
tag = '{}{}-{}'.format(prefix, optname, name)
atoms.calc = calculator(txt=tag + '.txt')
error, nsteps, texcl, tincl = run_test(atoms, optimizer, tag,
eggbox=eggbox)
if db is not None:
db.write(atoms,
id=id,
optimizer=optname,
name=name,
error=error,
n=nsteps,
t=texcl,
T=tincl,
eggbox=eggbox)
def test_optimizer(systems, optimizer, calculator, prefix='', db=None):
for atoms in systems:
formula = atoms.get_chemical_formula()
if db is not None:
optname = optimizer.__name__
id = db.reserve(optimizer=optname, name=formula)
if id is None:
continue
atoms = atoms.copy()
tag = '{}{}-{}'.format(prefix, optname, formula)
atoms.calc = calculator(txt=tag + '.txt')
error, nsteps, texcl, tincl = run_test(atoms, optimizer, tag)
if db is not None:
db.write(atoms,
id=id,
optimizer=optname,
name=formula,
error=error,
n=nsteps,
t=texcl,
T=tincl)