def gen_properties(**kwargs):
if 'systype' not in kwargs:
error('systype is a required input','gen_properties')
#end if
systype = kwargs['systype']
del kwargs['systype']
if systype=='molecule_qmc':
text = molecule_text
elif systype=='periodic_qmc':
text = periodic_text
else:
error('invalid systype encountered\nsystype provided: {0}\nvalid options are: molecule_qmc, periodic_qmc'.format(systype))
#end if
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if len(inp_args)>0:
error('invalid arguments encountered\ninvalid keywords: {0}'.format(sorted(inp_args.keys())),'gen_properties')
#end if
if not 'input' in sim_args:
sim_args.input = input_template_dev(text=text.strip())
#end if
prop = Properties_1(**sim_args)
return prop
def gen_properties(**kwargs):
if 'systype' not in kwargs:
error('systype is a required input', 'gen_properties')
#end if
systype = kwargs['systype']
del kwargs['systype']
if systype == 'molecule_qmc':
text = molecule_text
elif systype == 'periodic_qmc':
text = periodic_text
else:
error(
'invalid systype encountered\nsystype provided: {0}\nvalid options are: molecule_qmc, periodic_qmc'
.format(systype))
#end if
sim_args, inp_args = Simulation.separate_inputs(kwargs)
if len(inp_args) > 0:
error(
'invalid arguments encountered\ninvalid keywords: {0}'.format(
sorted(inp_args.keys())), 'gen_properties')
#end if
if not 'input' in sim_args:
sim_args.input = input_template_dev(text=text.strip())
#end if
prop = Properties_1(**sim_args)
return prop
def gen_crystal_molecule_sim(
identifier='crystal',
path=None,
job=None,
title='atom',
system=None,
pseudos=None,
occupations=None,
formats=None,
theory=None,
levshift=None,
maxcycle=None,
):
required = obj(path=path,
system=system,
pseudos=pseudos,
occupations=occupations,
formats=formats,
theory=theory,
job=job)
for k, v in required.iteritems():
if v is None:
error(k + ' is a required input', 'gen_crystal_molecule_sim')
#end if
#end for
pseudos_in = pseudos
pseudos = []
for pp in pseudos_in:
pseudos.append(os.path.join(nexus_noncore.pseudo_dir, pp))
#end for
crys_input = input_template_dev()
crys_input.read_text(
write_geometry(title=title, bcond='molecule', system=system) +
write_basis(
pseudos=pseudos,
occupations=occupations,
formats=formats,
) + write_hamiltonian(
theory=theory, system=system, levshift=levshift, maxcycle=maxcycle)
)
#crys = generate_simulation(
# identifier = identifier,
# path = path,
# job = job(cores=1,serial=True,app_command='crystal<{0}.d12>&{0}.out&'.format(identifier)),
# input = crys_input,
# infile = '{0}.d12'.format(identifier),
# outfile = '{0}.out'.format(identifier),
# )
crys = Crystal_1(
identifier=identifier,
path=path,
job=job,
input=crys_input,
)
return crys
def gen_crystal_molecule_sim(
identifier = 'crystal',
path = None,
job = None,
title = 'atom',
system = None,
pseudos = None,
occupations = None,
formats = None,
theory = None,
levshift = None,
maxcycle = None,
):
required = obj(path=path,system=system,pseudos=pseudos,occupations=occupations,formats=formats,theory=theory,job=job)
for k,v in required.iteritems():
if v is None:
error(k+' is a required input','gen_crystal_molecule_sim')
#end if
#end for
pseudos_in = pseudos
pseudos = []
for pp in pseudos_in:
pseudos.append(os.path.join(nexus_noncore.pseudo_dir,pp))
#end for
crys_input = input_template_dev()
crys_input.read_text(
write_geometry(
title = title,
bcond = 'molecule',
system = system
)+
write_basis(
pseudos = pseudos,
occupations = occupations,
formats = formats,
)+
write_hamiltonian(
theory = theory,
system = system,
levshift = levshift,
maxcycle = maxcycle
)
)
#crys = generate_simulation(
# identifier = identifier,
# path = path,
# job = job(cores=1,serial=True,app_command='crystal<{0}.d12>&{0}.out&'.format(identifier)),
# input = crys_input,
# infile = '{0}.d12'.format(identifier),
# outfile = '{0}.out'.format(identifier),
# )
crys = Crystal_1(
identifier = identifier,
path = path,
job = job,
input = crys_input,
)
return crys
