def test_restart_octopus():
from ase.calculators.octopus import Octopus
from ase.calculators.interfacechecker import check_interface
from ase.build import molecule
system = molecule('H2')
system.center(vacuum=2.0)
directory = 'ink'
calc0 = Octopus(directory=directory,
check_keywords=False,
FromScratch=True,
stdout="'stdout.txt'",
stderr="'stderr.txt'",
Spacing='0.25 * Angstrom',
OutputFormat='cube + xcrysden')
system.set_calculator(calc0)
system.get_potential_energy()
# Must make one test with well-defined cell and one without.
calc1 = Octopus(directory)
system = calc1.get_atoms()
E = system.get_potential_energy()
print('energy', E)
check_interface(calc1)
# view(system)
atoms = Octopus.read_atoms(directory)
check_interface(atoms.calc)
changes = calc1.check_state(atoms)
print('changes', changes)
assert len(changes) == 0
label = 'ink'
calc0 = Octopus(label=label,
FromScratch=True,
stdout="'stdout.txt'",
stderr="'stderr.txt'",
Spacing='0.15 * Angstrom',
Output='density + wfs + potential',
OutputFormat='cube + xcrysden')
system.set_calculator(calc0)
system.get_potential_energy()
# Must make one test with well-defined cell and one without.
calc1 = Octopus(label)
system = calc1.get_atoms()
E = system.get_potential_energy()
print('energy', E)
errs = check_interface(calc1)
# view(system)
atoms = Octopus.read_atoms(label)
errs = check_interface(atoms.calc)
changes = calc1.check_state(atoms)
print('changes', changes)
assert len(changes) == 0
directory = 'ink'
calc0 = Octopus(directory=directory,
check_keywords=False,
FromScratch=True,
stdout="'stdout.txt'",
stderr="'stderr.txt'",
Spacing='0.25 * Angstrom',
OutputFormat='cube + xcrysden')
system.set_calculator(calc0)
system.get_potential_energy()
# Must make one test with well-defined cell and one without.
calc1 = Octopus(directory)
system = calc1.get_atoms()
E = system.get_potential_energy()
print('energy', E)
errs = check_interface(calc1)
# view(system)
atoms = Octopus.read_atoms(directory)
errs = check_interface(atoms.calc)
changes = calc1.check_state(atoms)
print('changes', changes)
assert len(changes) == 0
label = 'ink'
calc0 = Octopus(label=label,
FromScratch=True,
stdout="'stdout.txt'",
stderr="'stderr.txt'",
Spacing=0.15,
Output='density + wfs + potential',
OutputHow='cube + xcrysden')
system.set_calculator(calc0)
system.get_potential_energy()
# Must make one test with well-defined cell and one without.
calc1 = Octopus(label)
system = calc1.get_atoms()
E = system.get_potential_energy()
print('energy', E)
errs = check_interface(calc1)
#view(system)
atoms = Octopus.read_atoms(label)
errs = check_interface(atoms.calc)
changes = calc1.check_state(atoms)
print('changes', changes)
assert len(changes) == 0