From 1c9190496d5822cf134517a1ba29f21c0d7487ed Mon Sep 17 00:00:00 2001 From: Oleg Peil Date: Fri, 24 Mar 2023 12:23:23 +0100 Subject: [PATCH] [vasp_converter] close input files explicitly --- python/triqs_dft_tools/converters/vasp.py | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/python/triqs_dft_tools/converters/vasp.py b/python/triqs_dft_tools/converters/vasp.py index ca820d72..0c7b742e 100644 --- a/python/triqs_dft_tools/converters/vasp.py +++ b/python/triqs_dft_tools/converters/vasp.py @@ -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