def run(self,job_record):
job_record['qmc']['kpoint_weights'] = \
convert_crystal(
base="qw",
kfmt='int',
kset=job_record['qmc']['kpoints']).tolist()
return 'ok'
def run(self,job_record):
job_record['qmc']['kpoint_weights'] = \
convert_crystal(
base="qw",
kfmt='int',
kset=job_record['qmc']['kpoints']).tolist()
return 'ok'
def export_qwalk(self):
''' Export QWalk input files into current directory.
Returns:
bool: whether it was successful.'''
self.recover(pkl.load(open(self.path + self.pickle, 'rb')))
ready = False
if len(self.qwfiles['slater']) == 0:
self.nextstep()
if not self.completed:
return False
cwd = os.getcwd()
os.chdir(self.path)
print(self.logname,
": %s attempting to generate QWalk files." % self.name)
# Check on the properties run
status = resolve_status(self.prunner, self.preader, self.propoutfn)
print(self.logname, ": properties status= %s" % (status))
if status == 'not_started':
ready = False
self.prunner.add_command("cp %s INPUT" % self.propinpfn)
self.prunner.add_task("%s &> %s" %
(paths['Pproperties'], self.propoutfn))
if self.bundle:
self.scriptfile = "%s.run" % self.name
self.bundle_ready = self.prunner.script(
self.scriptfile, self.driverfn)
else:
qsubfile = self.runner.submit(
self.path.replace('/', '-') + self.name)
elif status == 'ready_for_analysis':
self.preader.collect(self.propoutfn)
if self.preader.completed:
ready = True
print(self.logname, ": converting crystal to QWalk input now.")
self.qwfiles = crystal2qmc.convert_crystal(
base=self.name, propoutfn=self.propoutfn)
else:
ready = False
print(
self.logname,
": conversion postponed because properties is not finished."
)
os.chdir(cwd)
else:
ready = True
with open(self.path + self.pickle, 'wb') as outf:
pkl.dump(self, outf)
return ready
def run(self,job_record):
_,_,_,_,_,eigsys =\
convert_crystal(
base="qw",
kfmt='int',
kset=job_record['qmc']['kpoints'])
job_record['kpt_weights'] = eigsys['kpt_weights'].tolist()
job_record['dft']['eigvals'] = eigsys['eigvals'].tolist()
return 'ok'
def run(self):
self.kweights=list(crystal2qmc.convert_crystal(self.qwbase,self.propoutfn,
self.kfmt,self.kset))
print(self.kweights)
def run(self, job_record):
job_record["qmc"]["kpoint_weights"] = convert_crystal(
base="qw", kfmt="int", kset=job_record["qmc"]["kpoints"]
).tolist()
return "ok"
