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to test for nucleus
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parent
fcfe91d498
commit
6e7b9a370d
@ -15,8 +15,8 @@ del config0['metadata']
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config = {}
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for k,v in config0.items():
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#if k == 'nucleus' or k == 'mo':
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if k == 'nucleus': #or k == 'electron':
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#if k == 'nucleus' or k == 'ecp':
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if k == 'nucleus':
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config[k] = v
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#print(config)
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@ -74,7 +74,7 @@ for k,v in datasets.items():
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tmp_dict['dim_list'] = dim_str
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datasets_nostr[k] = tmp_dict
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print(datasets_nostr['nucleus_coord'])
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#print(datasets_nostr['nucleus_coord'])
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#put also dimensioning variables in numbers
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numbers.update(dim_variables)
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@ -108,7 +108,7 @@ files_funcs_nums = [f for f in files_funcs if 'num' in f]
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files_funcs_groups = [f for f in files_funcs if 'group' in f]
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files_funcs_groups.append('struct_text_group_dset.h')
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print(files_funcs_groups)
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#print(files_funcs_groups)
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files_auxil = [f for f in files if not ('read_' in f or 'write_' in f or 'rw_' in f)]
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@ -225,8 +225,8 @@ trexio_exit_code trexio_text_finalize(trexio_t* file) {
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if (file == NULL) return TREXIO_INVALID_ARG_1;
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trexio_exit_code rc;
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/*rc = trexio_text_free_$group$( (trexio_text_t*) file);
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assert (rc == TREXIO_SUCCESS);*/
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//rc = trexio_text_free_$group$( (trexio_text_t*) file);
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//assert (rc == TREXIO_SUCCESS);
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assert (trexio_text_free_$group$( (trexio_text_t*) file) == TREXIO_SUCCESS);
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