def main(self):
coords = self._search_for_input_files(self.params.args)
for coord in coords:
gc3libs.log.info("Processing input file '%s' ..." % coord)
# XXX: how do we get a unique name for each coord? for
# now, assume the directory containing the `coord` file
# gives the unique name
name = os.path.basename(os.path.dirname(coord))
ridft_define_in = Template(
RIDFT_DEFINE_IN, acceptable_ridft_basis_set,
TITLE=name,
ORB_BASIS=self.params.bas,
RIJK_BASIS=self.params.jkbas,
RIDFT_MEMORY = [self.params.memory]
) # end of RIDFT template
ricc2_define_in = Template(
RICC2_DEFINE_IN, acceptable_ricc2_basis_set,
# the ORB_BASIS will be derived from the RIDFT_DEFINE_IN template
CBAS_BASIS=self.params.cbas,
CABS_BASIS=self.params.cabs,
RICC2_MEMORY = [self.params.memory],
) # end of RICC2 template
for ridft_in in expansions(ridft_define_in):
orb_basis = ridft_in._keywords['ORB_BASIS']
self._make_turbomole_files(
coord,
ridft_in,
# ricc2_ins
list(expansions(ricc2_define_in,
ORB_BASIS=orb_basis)),
os.path.join(self.params.output_dir, name))
def __init__(self,
title,
coord,
bases,
jkbases,
cbases,
cabses,
work_dir,
valid1=acceptable_ridft_basis_set,
valid2=acceptable_ricc2_basis_set,
**extra_args):
"""
Create a new tasks that runs several analyses in parallel, one
for each accepted combination of orbital and RIJK basis.
"""
extra_args.setdefault('memory',
2000) # XXX: check with `requested_memory`
ridft_define_in = Template(RIDFT_DEFINE_IN,
valid1,
TITLE=title,
ORB_BASIS=bases,
RIJK_BASIS=jkbases,
RIDFT_MEMORY=[extra_args['memory']
]) # end of RIDFT template
ricc2_define_in = Template(
RICC2_DEFINE_IN,
valid2,
# the ORB_BASIS will be derived from the RIDFT_DEFINE_IN template
CBAS_BASIS=cbases,
CABS_BASIS=cabses,
RICC2_MEMORY=[extra_args['memory']],
) # end of RICC2 template
tasks = []
for ridft in expansions(ridft_define_in):
orb_basis = ridft._keywords['ORB_BASIS']
tasks.append(
BasisSweepPasses(
title + '.seq', coord, ridft,
list(expansions(ricc2_define_in, ORB_BASIS=orb_basis)),
work_dir, **extra_args))
ParallelTaskCollection.__init__(self, title, tasks)
def __init__(self, title, coord, bases, jkbases, cbases, cabses, work_dir,
valid1=acceptable_ridft_basis_set,
valid2=acceptable_ricc2_basis_set,
**extra_args):
"""
Create a new tasks that runs several analyses in parallel, one
for each accepted combination of orbital and RIJK basis.
"""
extra_args.setdefault('memory', 2000) # XXX: check with `requested_memory`
ridft_define_in = Template(
RIDFT_DEFINE_IN, valid1,
TITLE=title,
ORB_BASIS=bases,
RIJK_BASIS=jkbases,
RIDFT_MEMORY = [extra_args['memory']]
) # end of RIDFT template
ricc2_define_in = Template(
RICC2_DEFINE_IN, valid2,
# the ORB_BASIS will be derived from the RIDFT_DEFINE_IN template
CBAS_BASIS=cbases,
CABS_BASIS=cabses,
RICC2_MEMORY = [extra_args['memory']],
) # end of RICC2 template
tasks = [ ]
for ridft in expansions(ridft_define_in):
orb_basis = ridft._keywords['ORB_BASIS']
tasks.append(
BasisSweepPasses(
title + '.seq', coord, ridft,
list(expansions(ricc2_define_in,
ORB_BASIS=orb_basis)),
work_dir, **extra_args))
ParallelTaskCollection.__init__(self, title, tasks)
acceptable_gbasis_and_ngauss,
GBASIS=["STO", "N21", "N31", "N311"],
NGAUSS=[2, 3, 4, 5, 6],
NPFUNC=["", "NPFUNC=1"],
NDFUNC=["", "NDFUNC=1"],
NFFUNC=["", "NFFUNC=1"],
),
], # end of BASIS
ISPHER=[-1, +1], # 0 is also a legal value; -1 is default
) # end of GAMESS_INP
## main
if "__main__" == __name__:
fmt = "gamess_%0" + str(options.width) + "d"
for n, t in enumerate(expansions(GAMESS_INP)):
if len(args) == 0:
# no BASENAME, print to stdout
print("==== Input file #" + (fmt % n) + " ====")
print(t)
else:
if t._keywords.has_key('DFTTYP'):
dfttyp = t._keywords['DFTTYP']
else:
dfttyp = 'NODFT'
scftyp = t._keywords['SCFTYP']
dirname = os.path.join(dfttyp, scftyp)
if not os.path.exists(dirname):
os.makedirs(dirname)
filename = os.path.join(dirname, args[0] + (fmt % n) + '.inp')
output = open(filename, 'w+')
GBASIS=["STO", "N21", "N31", "N311"],
NGAUSS=[2, 3, 4, 5, 6],
NPFUNC=["", "NPFUNC=1"],
NDFUNC=["", "NDFUNC=1"],
NFFUNC=["", "NFFUNC=1"],
),
], # end of BASIS
ISPHER=[-1, +1], # 0 is also a legal value; -1 is default
) # end of GAMESS_INP
## main
if "__main__" == __name__:
fmt = "gamess_%0" + str(options.width) + "d"
for n, t in enumerate(expansions(GAMESS_INP)):
if len(args) == 0:
# no BASENAME, print to stdout
print("==== Input file #" + (fmt % n) + " ====")
print(t)
else:
if t._keywords.has_key("DFTTYP"):
dfttyp = t._keywords["DFTTYP"]
else:
dfttyp = "NODFT"
scftyp = t._keywords["SCFTYP"]
dirname = os.path.join(dfttyp, scftyp)
if not os.path.exists(dirname):
os.makedirs(dirname)
filename = os.path.join(dirname, args[0] + (fmt % n) + ".inp")
output = open(filename, "w+")