Add graphwm to data and config paths

kyonofx / mlcgmd

[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks

MIT License

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Add graphwm to data and config paths #2

Closed JacobHelwig closed 2 years ago

JacobHelwig commented 2 years ago

Errors from before minor fixes:

In train:

Primary config directory not found.
Check that the config directory '/mlcgmd/conf' exists and readable

In chain.yaml:

FileNotFoundError: Error instantiating 'graphwm.data.datamodule.PLDataModule' : Error instantiating 'graphwm.data.data.PolymerDataset' : [Errno 2] No such file or directory: ' /mlcgmd/splits/chain/train.txt'

kyonofx commented 2 years ago

Hi,

thanks for the request. This error will not occur if graphwm is included in PROJECT_ROOT, as in https://github.com/kyonofx/mlcgmd/blob/main/.env.template?

JacobHelwig commented 2 years ago

That's true - I misunderstood this instruction in the README: "PROJECT_ROOT: path to the folder that contains this repo"