testing_script.py

from rlvs.constants import ComplexConstants  # , AgentConstants
from rlvs.molecule_world.env import GraphEnv
from rlvs.agents.dqn_agent import DQNAgentGNN
from rlvs.config import Config

import os
import logging
import numpy as np

run_id = os.getenv('RUNID', 0)
folder = os.getenv('OUTPUT', "./model_test/")

config_path = os.getenv('CONFIG', './config.json')
Config.init(config_path)
config = Config.get_instance()

path_prefix = f"{folder}/run{run_id}_"
log_filename=path_prefix+"training_log.log"

logging.basicConfig(
            filename=log_filename,
            filemode='w',
            format='%(message)s',
            datefmt='%I:%M:%S %p',
            level=logging.DEBUG
        )

env = GraphEnv(single_step=np.array(config.single_step), test=True)
agent = DQNAgentGNN(
    env,
    weights_path=path_prefix+"weights_intermediate",
    complex_path=path_prefix+"ligand_intermediate"
)

agent.load_weights(f'{agent.weights_path}_actor', f'{agent.weights_path}_critic')
actions = agent.test(10)