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fix lightning hparams conflict #205

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fix lightning hparams conflict #205

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a3d2158
data save hparams
AntonioMirarchi Jul 19, 2023
cccb9e6
correct method
AntonioMirarchi Jul 19, 2023
7cffc86
Merge branch 'torchmd:main' into LightningModule_&_LightningDataModule
AntonioMirarchi Aug 23, 2023
684a8f0
new arg to load_ckpt method
AntonioMirarchi Aug 23, 2023
c7bb0a1
Merge branch 'main' of https://github.com/AntonioMirarchi/torchmd-net…
AntonioMirarchi Oct 23, 2023
c10194f
Merge branch 'main' of https://github.com/AntonioMirarchi/torchmd-net…
AntonioMirarchi Feb 14, 2024
c6411b4
Merge branch 'torchmd:main' into LightningModule_&_LightningDataModule
AntonioMirarchi Jan 28, 2025
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7 changes: 6 additions & 1 deletion torchmdnet/scripts/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,6 +16,7 @@
from torchmdnet.utils import LoadFromFile, LoadFromCheckpoint, save_argparse, number
import torch


def get_args():
# fmt: off
parser = argparse.ArgumentParser(description='Training')
Expand Down Expand Up @@ -179,8 +180,12 @@ def main():
trainer.fit(model, data)

# run test set after completing the fit
model = LNNP.load_from_checkpoint(trainer.checkpoint_callback.best_model_path)
model = LNNP.load_from_checkpoint(
trainer.checkpoint_callback.best_model_path,
hparams_file=f"{args.log_dir}/input.yaml",
)
trainer = pl.Trainer(logger=_logger)

trainer.test(model, data)


Expand Down