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The plugin is currently parsing a file with name DDEC6_even_tempered_net_atomic_charges.xyz, but since you can use the chargemol program to compute also DDEC3 charges, I think it can probably print outputs with different names.
This is not a big problem since we are not using the deprecated DDEC3, but it may suggest that for different options different filenames are printed, causing problems in the parser.
The text was updated successfully, but these errors were encountered:
https://github.com/yakutovicha/aiida-ddec/blob/develop/aiida_ddec/parsers/__init__.py#L134
The plugin is currently parsing a file with name
DDEC6_even_tempered_net_atomic_charges.xyz
, but since you can use the chargemol program to compute also DDEC3 charges, I think it can probably print outputs with different names.This is not a big problem since we are not using the deprecated DDEC3, but it may suggest that for different options different filenames are printed, causing problems in the parser.
The text was updated successfully, but these errors were encountered: