warnings.filterwarnings('ignore', 'ase.atoms.*deprecated',)
import cmr
# from cmr.tools.log import Log
# cmr.logger.set_message_selection(Log.MSG_TYPE_ALL)
a = 4.05
d = a / 2 ** 0.5
bulk = Atoms([Atom('Al', (0, 0, 0)),
Atom('Al', (0.5, 0.5, 0.5))],
pbc=True)
bulk.set_cell((d, d, a), scale_atoms=True)
h = 0.3
bulk.set_calculator(EMT())
e0 = bulk.get_potential_energy()
bulk.write("cmr_test4.traj")
bulk.write("cmr_test4a.cmr")
cmr.convert({"input":"cmr_test4.traj", "output":"cmr_test4.cmr"})
data = cmr.read("cmr_test4.cmr")
data.dump()
group = cmr.create_group()
group.add(data)
group.write("cmr_group4.cmr")
g = cmr.read("cmr_group4.cmr")
g.dump_all()
from gpaw.mpi import world, rank
import warnings
# cmr calls all available methods in ase.atoms detected by the module inspect.
# Therefore also deprecated methods are called - and we choose to silence those warnings.
warnings.filterwarnings('ignore', 'ase.atoms.*deprecated',)
import cmr
# from cmr.tools.log import Log
# cmr.logger.set_message_selection(Log.MSG_TYPE_ALL)
a = 4.05
d = a / 2 ** 0.5
bulk = Atoms([Atom('Al', (0, 0, 0)),
Atom('Al', (0.5, 0.5, 0.5))],
pbc=True)
bulk.set_cell((d, d, a), scale_atoms=True)
h = 0.18
calc = GPAW(h=h,
nbands=2 * 8,
kpts=(2, 2, 2),
convergence={'energy': 1e-5})
bulk.set_calculator(calc)
e0 = bulk.get_potential_energy()
calc.write("cmr_test3.gpw")
cmr.convert({"input":"cmr_test3.gpw", "output":"cmr_test3.cmr"})
data = cmr.read("cmr_test3.cmr")
data.dump()
from gpaw import GPAW
from gpaw.test import equal
from gpaw.mpi import world, rank
import warnings
# cmr calls all available methods in ase.atoms detected by the module inspect.
# Therefore also deprecated methods are called - and we choose to silence those warnings.
warnings.filterwarnings(
'ignore',
'ase.atoms.*deprecated',
)
import cmr
# from cmr.tools.log import Log
# cmr.logger.set_message_selection(Log.MSG_TYPE_ALL)
a = 4.05
d = a / 2**0.5
bulk = Atoms([Atom('Al', (0, 0, 0)), Atom('Al', (0.5, 0.5, 0.5))], pbc=True)
bulk.set_cell((d, d, a), scale_atoms=True)
h = 0.18
calc = GPAW(h=h, nbands=2 * 8, kpts=(2, 2, 2), convergence={'energy': 1e-5})
bulk.set_calculator(calc)
e0 = bulk.get_potential_energy()
calc.write("cmr_test3.gpw")
cmr.convert({"input": "cmr_test3.gpw", "output": "cmr_test3.cmr"})
data = cmr.read("cmr_test3.cmr")
data.dump()
