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changed vasp_converter test such that hdf5 files include proj_or_hk flag

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Malte Schüler 2019-07-02 11:10:08 +02:00
parent 2dda711aed
commit 8f5722a98e
3 changed files with 3 additions and 3 deletions
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6
python/converters/vasp_converter.py
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@ -336,6 +336,8 @@ class VaspConverter(ConverterTools):
rf.close() rf.close()
proj_or_hk = self.proj_or_hk
# Save it to the HDF: # Save it to the HDF:
with HDFArchive(self.hdf_file,'a') as ar: with HDFArchive(self.hdf_file,'a') as ar:
if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp) if not (self.dft_subgrp in ar): ar.create_group(self.dft_subgrp)
@ -343,11 +345,9 @@ class VaspConverter(ConverterTools):
things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required', things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat', 'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping', 'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr','proj_or_hk']
if self.proj_or_hk == 'hk': if self.proj_or_hk == 'hk':
proj_or_hk = self.proj_or_hk
things_to_save.append('proj_mat_csc') things_to_save.append('proj_mat_csc')
things_to_save.append('proj_or_hk')
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it] for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
# Store Fermi weights to 'dft_misc_input' # Store Fermi weights to 'dft_misc_input'

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test/plovasp/converter/lunio3.out.h5
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test/plovasp/converter/pg_output.out.h5
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