def cleanPath(self, path, force=False):
if os.path.exists(path):
if force:
try:
os.remove(path)
except OSError:
shutil.rmtree(path)
else:
qtk.prompt(path + ' exists, overwrite?')
try:
os.remove(path)
except OSError:
shutil.rmtree(path)
except:
qtk.warning("can not remove file: " + path)
def cleanPath(self, path, force=False):
if os.path.exists(path):
if force:
try:
os.remove(path)
except OSError:
shutil.rmtree(path)
else:
qtk.prompt(path + ' exists, overwrite?')
try:
os.remove(path)
except OSError:
shutil.rmtree(path)
except:
qtk.warning("can not remove file: " + path)
def setChargeMultiplicity(self, c, m, **kwargs):
if type(c) == int or type(c) == float:
self.charge = c
if type(m) == int:
self.multiplicity = m
if type(self.multiplicity)==int and\
type(self.charge)==(int or float):
if not (self.multiplicity % 2 != \
(np.sum(self.Z) + self.charge) % 2):
ve = np.vectorize(qtk.n2ve)
nve = sum(ve(self.type_list)) - self.charge
msg = "Multiplicity %d " % self.multiplicity + \
"and %d valence electrons " % nve +\
"\n(with charge %3.1f) " % float(self.charge) +\
"are not compatible"
qtk.prompt(msg + "\nsuppress warning py no_warning=True,"\
+ " continue?")
def setChargeMultiplicity(self, c, m, **kwargs):
if type(c) == int or type(c) == float:
self.charge = c
if type(m) == int:
self.multiplicity = m
if type(self.multiplicity)==int and\
type(self.charge)==(int or float):
if not (self.multiplicity % 2 != \
(np.sum(self.Z) + self.charge) % 2):
ve = np.vectorize(qtk.n2ve)
nve = sum(ve(self.type_list)) - self.charge
msg = "Multiplicity %d " % self.multiplicity + \
"and %d valence electrons " % nve +\
"\n(with charge %3.1f) " % float(self.charge) +\
"are not compatible"
qtk.prompt(msg + "\nsuppress warning py no_warning=True,"\
+ " continue?")
def write(self, cpmd_name, espresso_name):
if not os.path.exists(cpmd_name):
qtk.report("PP", "writing cpmd PP file")
cpmd_write(self, cpmd_name)
cpmd_exists = False
else:
cpmd_exists = True
qtk.prompt('cpmd pp path:%s exist' % cpmd_name)
if (cpmd_name == espresso_name and not cpmd_exists)\
or not os.path.exists(espresso_name):
qtk.report("PP", 'start converting Goedecker PP')
conv_pp = sp.Popen("%s %s" % \
(qtk.setting.espresso_cpmd2upf_exe, cpmd_name),
shell=True)
conv_pp.wait()
if conv_pp.returncode != 0:
qtk.warning('conversion failed...')
else:
os.rename(cpmd_name + '.UPF', espresso_name)
else:
qtk.prompt('espresso pp path:%s exist' % espresso_name)
