mjwen / rxnrep Goto Github PK

I followed the instructions in the GitHub repo bondnet branch to use the updated version of bondnet.

When I tried to train, I get the following error:

(rxnrep) Adityas-MacBook-Pro:rxnrep adityabehal$ python run.py model/decoder=regressor.yaml datamodule=regression/electrolyte.yaml
Traceback (most recent call last):
File "run.py", line 6, in
from rxnrep.train import train
File "/Users/adityabehal/Documents/RPI/RCOS/IBM-quantum-computing/rxnrep/rxnrep/train.py", line 7, in
from pytorch_lightning import (
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/init.py", line 20, in
from pytorch_lightning import metrics # noqa: E402
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/init.py", line 15, in
from pytorch_lightning.metrics.classification import ( # noqa: F401
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/classification/init.py", line 14, in
from pytorch_lightning.metrics.classification.accuracy import Accuracy # noqa: F401
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/classification/accuracy.py", line 18, in
from pytorch_lightning.metrics.utils import deprecated_metrics
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/utils.py", line 22, in
from torchmetrics.utilities.data import get_num_classes as _get_num_classes
ImportError: cannot import name 'get_num_classes' from 'torchmetrics.utilities.data' (/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/torchmetrics/utilities/data.py)

When I try to predict, I get the following error (I assume if the model is not trained locally then it should default to the pretrained version?):

(rxnrep) Adityas-MacBook-Pro:rxnrep adityabehal$ bondnet examples/reactions_mrnet.json
Traceback (most recent call last):
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/bin/bondnet", line 33, in
sys.exit(load_entry_point('rxnrep', 'console_scripts', 'bondnet')())
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/bin/bondnet", line 25, in importlib_load_entry_point
return next(matches).load()
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/importlib/metadata.py", line 77, in load
module = import_module(match.group('module'))
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/importlib/init.py", line 127, in import_module
return _bootstrap._gcd_import(name[level:], package, level)
File "", line 1014, in _gcd_import
File "", line 991, in _find_and_load
File "", line 975, in _find_and_load_unlocked
File "", line 671, in _load_unlocked
File "", line 848, in exec_module
File "", line 219, in _call_with_frames_removed
File "/Users/adityabehal/Documents/RPI/RCOS/IBM-quantum-computing/rxnrep/predict.py", line 15, in
from rxnrep.data.electrolyte import ElectrolyteDataset
File "/Users/adityabehal/Documents/RPI/RCOS/IBM-quantum-computing/rxnrep/rxnrep/data/electrolyte.py", line 9, in
from rxnrep.data.datamodule import (
File "/Users/adityabehal/Documents/RPI/RCOS/IBM-quantum-computing/rxnrep/rxnrep/data/datamodule.py", line 5, in
from pytorch_lightning import LightningDataModule
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/init.py", line 20, in
from pytorch_lightning import metrics # noqa: E402
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/init.py", line 15, in
from pytorch_lightning.metrics.classification import ( # noqa: F401
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/classification/init.py", line 14, in
from pytorch_lightning.metrics.classification.accuracy import Accuracy # noqa: F401
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/classification/accuracy.py", line 18, in
from pytorch_lightning.metrics.utils import deprecated_metrics
File "/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/pytorch_lightning/metrics/utils.py", line 22, in
from torchmetrics.utilities.data import get_num_classes as _get_num_classes
ImportError: cannot import name 'get_num_classes' from 'torchmetrics.utilities.data' (/Users/adityabehal/opt/anaconda3/envs/rxnrep/lib/python3.8/site-packages/torchmetrics/utilities/data.py)