Package installation throws errors

[n-gao]

There were several issues prohibiting the installation of gemnet as package:

• The setup.py file referred to a gemnet_pytorch package even though the folder name is gemnet
• python, cudatoolkit, pytorch and torch_geometric are invalid pip packages.

Most of these should be fixed by 1922774

[gasteigerjo]

Thank you!

Rather than deleting the pytorch and torch_geometric dependencies we should specify the correct pip names. Especially the version number can be important.

Similarly for the Python version, which should say something like python_version>=3.8.

[n-gao]

Good point! If one wants to install torch and torch_geometric via pip install -r requirements.txt the CUDA version must be fixed which may not be desired.
For instance, for CUDA 10.2 one could add

torch==1.10

However, for CUDA 11.3 it must be

--extra-index-url https://download.pytorch.org/whl/cu113
torch==1.10

For torch_geometric it gets more complicated with the CUDA version since you also need the torch version.

I am not sure whether PEP508 is the correct solution regarding the python version. It more or less makes the dependence of a package depending on the python version but if you want to fix the python version you should require a minimum and maximum in your setup.py, see python_requires.

[gasteigerjo]

Fixed in 0110dce.

I don't think we need to specify CUDA at all. Imho, the user is responsible for this if they want to use CUDA.