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https://github.com/triqs/dft_tools
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fix: read_input_from_hdf error check was not working
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@ -341,10 +341,11 @@ class SumkDFTTools(SumkDFT):
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things_to_read = ['n_parproj', 'proj_mat_all',
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'rot_mat_all', 'rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.parproj_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if self.symm_op:
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self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data)
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@ -489,15 +490,17 @@ class SumkDFTTools(SumkDFT):
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if (pdos):
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things_to_read = ['maxlm', 'bc']
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value_read = self.read_input_from_hdf(
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subgrp=self.bc_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.bc_data, things_to_read=things_to_read)
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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things_to_read = ['n_atoms']
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value_read = self.read_input_from_hdf(
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subgrp=self.symmcorr_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.symmcorr_data, things_to_read=things_to_read)
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if mesh is None or with_Sigma:
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assert isinstance(self.mesh, MeshReFreq), "mesh must be given if self.mesh is a MeshImFreq"
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@ -658,10 +661,11 @@ class SumkDFTTools(SumkDFT):
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#read in the energy contour energies and projectors
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things_to_read = ['n_k','bmat','symlat','n_symm','vkl',
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'n_orbitals', 'proj_mat', 'hopping']
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value_read = self.read_input_from_hdf(
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.fs_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if with_Sigma is True or mesh is None:
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assert isinstance(self.mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True or mesh is not given"
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@ -827,16 +831,18 @@ class SumkDFTTools(SumkDFT):
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things_to_read = ['n_k', 'n_orbitals', 'proj_mat',
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'hopping', 'n_parproj', 'proj_mat_all']
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value_read = self.read_input_from_hdf(
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.bands_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if ishell is not None:
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things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.parproj_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if mu is None:
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mu = self.chemical_potential
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@ -966,10 +972,11 @@ class SumkDFTTools(SumkDFT):
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things_to_read = ['dens_mat_below', 'n_parproj',
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'proj_mat_all', 'rot_mat_all', 'rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.parproj_data, things_to_read=things_to_read)
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if not value_read:
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return value_read
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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if self.symm_op:
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self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data)
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