Problems in resuming/testing + same seed for all test runs

[asiraudin]

Hi Clément,

When trying to use the testing procedure, I encountered a bug related to input_dims. It seems that in the current version of the code, they are updated twice : once in get_resume/load_from_checkpoint and once when the model is created.

It don't know exactly where it comes from but the following fix worked for me (at least for testing, haven't tried resuming) :

    if cfg.general.test_only: 
        cfg, model = get_resume(cfg, dataset_infos, train_smiles, to_absolute_path(cfg.general.test_only), test=True) 
    elif cfg.general.resume is not None: 
        # When resuming, we can override some parts of previous configuration 
        print("Resuming from {}".format(to_absolute_path(cfg.general.resume))) 
        cfg, model = get_resume(cfg, dataset_infos, train_smiles, to_absolute_path(cfg.general.resume), test=False) 
    else: 
        model = DiffusionModel(cfg=cfg, dataset_infos=dataset_infos, train_smiles=train_smiles) 

Also, it seems that all runs share the same seed when num_final_sampling is greater than 1, hence yielding the same results ...

Cheers,

Antoine