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https://github.com/triqs/dft_tools
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Reading misc_input files only if present
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@ -395,7 +395,7 @@ class Wien2kConverter(ConverterTools):
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band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
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band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
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for isp, f in enumerate(files):
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for isp, f in enumerate(files):
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if not os.path.exists(f): raise IOError, "convert_misc_input: File %s does not exist" %f
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if os.path.exists(f):
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mpi.report("Reading input from %s..."%f)
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mpi.report("Reading input from %s..."%f)
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R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
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R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
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@ -415,7 +415,7 @@ class Wien2kConverter(ConverterTools):
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# lattice_constants: unit cell parameters in a. u.
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# lattice_constants: unit cell parameters in a. u.
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# lattice_angles: unit cell angles in rad
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# lattice_angles: unit cell angles in rad
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if not (os.path.exists(self.struct_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.struct_file
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if (os.path.exists(self.struct_file)):
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mpi.report("Reading input from %s..."%self.struct_file)
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mpi.report("Reading input from %s..."%self.struct_file)
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with open(self.struct_file) as R:
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with open(self.struct_file) as R:
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@ -433,7 +433,7 @@ class Wien2kConverter(ConverterTools):
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#######################################
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#######################################
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# rot_symmetries: matrix representation of all (space group) symmetry operations
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# rot_symmetries: matrix representation of all (space group) symmetry operations
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if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.outputs_file
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if (os.path.exists(self.outputs_file)):
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mpi.report("Reading input from %s..."%self.outputs_file)
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mpi.report("Reading input from %s..."%self.outputs_file)
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rot_symmetries = []
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rot_symmetries = []
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@ -457,7 +457,6 @@ class Wien2kConverter(ConverterTools):
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except IOError:
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except IOError:
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raise "convert_misc_input: reading file %s failed" %self.outputs_file
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raise "convert_misc_input: reading file %s failed" %self.outputs_file
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# Save it to the HDF:
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# Save it to the HDF:
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ar=HDFArchive(self.hdf_file,'a')
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ar=HDFArchive(self.hdf_file,'a')
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if not (misc_subgrp in ar): ar.create_group(misc_subgrp)
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if not (misc_subgrp in ar): ar.create_group(misc_subgrp)
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