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()