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mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00

[vasp_converter] close input files explicitly

This commit is contained in:
Oleg Peil 2023-03-24 12:23:23 +01:00
parent d55d8f3911
commit 1c9190496d

View File

@ -135,7 +135,7 @@ class VaspConverter(ConverterTools):
f_gen = self.read_data(fh) f_gen = self.read_data(fh)
return header, f_gen return header, f_gen, fh
def convert_dft_input(self): def convert_dft_input(self):
""" """
@ -152,7 +152,7 @@ class VaspConverter(ConverterTools):
mpi.report("Reading input from %s..."%self.ctrl_file) mpi.report("Reading input from %s..."%self.ctrl_file)
# R is a generator : each R.Next() will return the next number in the 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) print(jheader)
ctrl_head = json.loads(jheader) ctrl_head = json.loads(jheader)
@ -185,6 +185,8 @@ class VaspConverter(ConverterTools):
except StopIteration: except StopIteration:
raise "VaspConverter: error reading %s"%self.ctrl_file raise "VaspConverter: error reading %s"%self.ctrl_file
fh.close()
# if nc_flag: # if nc_flag:
# VASP.6. # VASP.6.
if SO == 1: if SO == 1:
@ -199,7 +201,7 @@ class VaspConverter(ConverterTools):
try: try:
for ig in range(ng): for ig in range(ng):
gr_file = self.basename + '.pg%i'%(ig + 1) 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) gr_head = json.loads(jheader)
@ -230,7 +232,6 @@ class VaspConverter(ConverterTools):
pars['l'] = sh['lorb'] pars['l'] = sh['lorb']
#pars['corr'] = sh['corr'] #pars['corr'] = sh['corr']
pars['dim'] = sh['ndim'] pars['dim'] = sh['ndim']
#pars['ion_list'] = sh['ion_list']
pars['SO'] = SO pars['SO'] = SO
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj) # TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0 pars['irep'] = 0
@ -381,7 +382,7 @@ class VaspConverter(ConverterTools):
except StopIteration: except StopIteration:
raise "VaspConverter: error reading %s"%self.gr_file raise "VaspConverter: error reading %s"%self.gr_file
rf.close() fh.close()
proj_or_hk = self.proj_or_hk proj_or_hk = self.proj_or_hk