def __init__(self, jobid, struct, crystal_opts, structtype='cif'):
# May have it automatically detect file type? Probably wouldn't be too hard.
inpcopy = deepcopy(crystal_opts)
self.jobid = jobid
#TODO primitive option.
cwriter = CrystalWriter()
if structtype == 'cif':
cwriter.set_struct_fromcif(struct)
elif structtype == 'xyz':
cwriter.set_struct_fromxyz(struct)
else:
raise ValueError("structtype not recognized.")
cwriter.set_options(crystal_opts)
# For this simple case, only one Manager is needed.
self.managers = [
mgmt.CrystalManager(cwriter, CrystalReader(), LocalCrystalRunner(),
PropertiesReader(), LocalPropertiesRunner())
]
self.picklefn = "%s.pickle" % jobid
def __init__(self,
jobid,
struct,
crystal_opts={},
variance_opts={},
energy_opts={},
dmc_opts={},
structtype='cif',
crystalrunner=CrystalRunnerPBS(),
qwalkrunner=QWalkRunnerPBS(np=6)):
# May have it automatically detect file type? Probably wouldn't be too hard.
inpcopy = deepcopy(crystal_opts)
self.jobid = jobid
cwriter = CrystalWriter()
if structtype == 'cif':
cwriter.set_struct_fromcif(struct)
elif structtype == 'xyz':
cwriter.set_struct_fromxyz(struct)
else:
raise ValueError("structtype not recognized.")
cwriter.set_options(crystal_opts)
self.managers = [
mgmt.CrystalManager(cwriter, crystalrunner, CrystalReader(),
LocalPropertiesRunner(), PropertiesReader()),
mgmt.QWalkfromCrystalManager(LocalCrystal2QMCRunner(),
Crystal2QMCReader()),
mgmt.QWalkRunManager(VarianceWriter(variance_opts),
copy.deepcopy(qwalkrunner), VarianceReader()),
mgmt.QWalkRunManager(LinearWriter(energy_opts),
copy.deepcopy(qwalkrunner), LinearReader()),
mgmt.QWalkRunManager(DMCWriter(dmc_opts),
copy.deepcopy(qwalkrunner), DMCReader())
]
self.picklefn = "%s.pickle" % jobid
