MDIL-SNU / SevenNet

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
https://pubs.acs.org/doi/10.1021/acs.jctc.4c00190
GNU General Public License v3.0
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error chemical spieces in ver 0.10.0 #104

Closed thangckt closed 1 month ago

thangckt commented 1 month ago

hi @YutackPark

with new update in ver 0.10.0m the below setting

chemical_species: ['Mo', 'W']

will cause error:

 File "path/lib/python3.11/site-packages/sevenn/parse_input.py", line 221, in read_config_yaml
    model_meta = init_model_config(config)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "path/lib/python3.11/site-packages/sevenn/parse_input.py", line 67, in init_model_config
    elif 'univ' in input_chem.lower():
                   ^^^^^^^^^^^^^^^^
AttributeError: 'list' object has no attribute 'lower'

can you have a look? Thanks.

YutackPark commented 1 month ago

Shame that this kind of error remains, fixed with #105 , and really thanks for the report

thangckt commented 1 month ago

@YutackPark, It works now :) Thanks