diff --git a/atomgpt/forward_models/forward_models.py b/atomgpt/forward_models/forward_models.py index 21b9c0c..6597583 100644 --- a/atomgpt/forward_models/forward_models.py +++ b/atomgpt/forward_models/forward_models.py @@ -278,7 +278,7 @@ def __getitem__(self, idx): # Example usage -def run_atomgpt(config_file="config.json"): +def main(config_file="config.json"): print("Running AtomGPT prop predictor.") # run_path = os.path.abspath(config_file).split("config.json")[0] config = loadjson(config_file) diff --git a/atomgpt/inverse_models/inverse_models.py b/atomgpt/inverse_models/inverse_models.py index c199d67..d523288 100644 --- a/atomgpt/inverse_models/inverse_models.py +++ b/atomgpt/inverse_models/inverse_models.py @@ -257,7 +257,7 @@ def batch_evaluate( f.close() -def run_atomgpt_inverse(config_file="config.json"): +def main(config_file="config.json"): figlet = get_figlet() print(figlet) t1 = time.time() diff --git a/setup.py b/setup.py index 5f7e4c3..09310ab 100644 --- a/setup.py +++ b/setup.py @@ -23,7 +23,7 @@ "protobuf", # "alignn", ], - # scripts=["atomgpt/train_prop.py"], + scripts=["atomgpt/train_prop.py"], entry_points={ "console_scripts": [ "atomgpt_forward=atomgpt.forward_models.forward_models:main",