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to test for nucleus

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This commit is contained in:
q-posev 2021-03-17 14:50:02 +01:00
parent fcfe91d498
commit 6e7b9a370d
2 changed files with 6 additions and 6 deletions
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8
src/generator.py
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@ -15,8 +15,8 @@ del config0['metadata']
config = {} config = {}
for k,v in config0.items(): for k,v in config0.items():
#if k == 'nucleus' or k == 'mo': #if k == 'nucleus' or k == 'ecp':
if k == 'nucleus': #or k == 'electron': if k == 'nucleus':
config[k] = v config[k] = v
#print(config) #print(config)
@ -74,7 +74,7 @@ for k,v in datasets.items():
tmp_dict['dim_list'] = dim_str tmp_dict['dim_list'] = dim_str
datasets_nostr[k] = tmp_dict datasets_nostr[k] = tmp_dict
print(datasets_nostr['nucleus_coord']) #print(datasets_nostr['nucleus_coord'])
#put also dimensioning variables in numbers #put also dimensioning variables in numbers
numbers.update(dim_variables) numbers.update(dim_variables)
@ -108,7 +108,7 @@ files_funcs_nums = [f for f in files_funcs if 'num' in f]
files_funcs_groups = [f for f in files_funcs if 'group' in f] files_funcs_groups = [f for f in files_funcs if 'group' in f]
files_funcs_groups.append('struct_text_group_dset.h') files_funcs_groups.append('struct_text_group_dset.h')
print(files_funcs_groups) #print(files_funcs_groups)
files_auxil = [f for f in files if not ('read_' in f or 'write_' in f or 'rw_' in f)] files_auxil = [f for f in files if not ('read_' in f or 'write_' in f or 'rw_' in f)]

4
src/templates_text/templator_text.org
View File

@ -225,8 +225,8 @@ trexio_exit_code trexio_text_finalize(trexio_t* file) {
if (file == NULL) return TREXIO_INVALID_ARG_1; if (file == NULL) return TREXIO_INVALID_ARG_1;
trexio_exit_code rc; trexio_exit_code rc;
/*rc = trexio_text_free_$group$( (trexio_text_t*) file); //rc = trexio_text_free_$group$( (trexio_text_t*) file);
assert (rc == TREXIO_SUCCESS);*/ //assert (rc == TREXIO_SUCCESS);
assert (trexio_text_free_$group$( (trexio_text_t*) file) == TREXIO_SUCCESS); assert (trexio_text_free_$group$( (trexio_text_t*) file) == TREXIO_SUCCESS);