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[vasp_converter] close input files explicitly

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This commit is contained in:
Oleg Peil 2023-03-24 12:23:23 +01:00
parent d55d8f3911
commit 1c9190496d
1 changed files with 8 additions and 7 deletions
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15
python/triqs_dft_tools/converters/vasp.py
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@ -135,7 +135,7 @@ class VaspConverter(ConverterTools):
f_gen = self.read_data(fh)
return header, f_gen
return header, f_gen, fh
def convert_dft_input(self):
"""
@ -152,7 +152,7 @@ class VaspConverter(ConverterTools):
mpi.report("Reading input from %s..."%self.ctrl_file)
# R is a generator : each R.Next() will return the next number in the file
jheader, rf = self.read_header_and_data(self.ctrl_file)
jheader, rf, fh = self.read_header_and_data(self.ctrl_file)
print(jheader)
ctrl_head = json.loads(jheader)
@ -185,6 +185,8 @@ class VaspConverter(ConverterTools):
except StopIteration:
raise "VaspConverter: error reading %s"%self.ctrl_file
fh.close()
# if nc_flag:
# VASP.6.
if SO == 1:
@ -199,7 +201,7 @@ class VaspConverter(ConverterTools):
try:
for ig in range(ng):
gr_file = self.basename + '.pg%i'%(ig + 1)
jheader, rf = self.read_header_and_data(gr_file)
jheader, rf, fh = self.read_header_and_data(gr_file)
gr_head = json.loads(jheader)
@ -230,15 +232,14 @@ class VaspConverter(ConverterTools):
pars['l'] = sh['lorb']
#pars['corr'] = sh['corr']
pars['dim'] = sh['ndim']
#pars['ion_list'] = sh['ion_list']
pars['SO'] = SO
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0
shells.append(pars)
shion_to_shell[ish].append(i)
shorbs_to_globalorbs[ish].append([last_dimension,
last_dimension+sh['ndim']])
last_dimension = last_dimension+sh['ndim']
last_dimension + sh['ndim']])
last_dimension = last_dimension + sh['ndim']
if sh['corr']:
corr_shells.append(pars)
@ -381,7 +382,7 @@ class VaspConverter(ConverterTools):
except StopIteration:
raise "VaspConverter: error reading %s"%self.gr_file
rf.close()
fh.close()
proj_or_hk = self.proj_or_hk