Can you tell me how to fix the following error? I've downloaded the invariant graph data and specified the path in the ./setup.env file:
# Path to the root of the project directory
PROJECT_PATH=/tools/misato-affinity/
# Path to the .hdf5 file containing Molecular Dynamics (MD) data
MD_PATH=/tools/misato-dataset/data/MD/h5_files/tiny_md.hdf5
# Path to the .hdf5 file containing (QM) data
QM_PATH=/tools/misato-dataset/data/QM/h5_files/qm_norm.hdf5
# Path to the .hdf5 file containing the h5 of the preprocessed invariant graphs
INVARIANT_GRAPH_PATH=/tools/misato-affinity/data/preprocessed_graph_invariant_numlig_affType.h5
$ python src/train.py
Seed set to 5721
2024-09-16 14:46:25,901 INFO:
Set random seed to 5721 [in train at train.py:37]
Error executing job with overrides: []
Traceback (most recent call last):
File "/tools/misato-affinity/venv_gpu/lib/python3.9/site-packages/omegaconf/resolvers/oc/init.py", line 33, in env
return os.environ[key]
File "/tools/misato-affinity/venv_gpu/lib/python3.9/os.py", line 679, in getitem
raise KeyError(key) from None
KeyError: 'INVARIANT_GRAPH_PATH'
Hello,
Can you tell me how to fix the following error? I've downloaded the invariant graph data and specified the path in the ./setup.env file:
$ python src/train.py Seed set to 5721 2024-09-16 14:46:25,901 INFO: Set random seed to 5721 [in train at train.py:37] Error executing job with overrides: [] Traceback (most recent call last): File "/tools/misato-affinity/venv_gpu/lib/python3.9/site-packages/omegaconf/resolvers/oc/init.py", line 33, in env return os.environ[key] File "/tools/misato-affinity/venv_gpu/lib/python3.9/os.py", line 679, in getitem raise KeyError(key) from None KeyError: 'INVARIANT_GRAPH_PATH'