Relaxed pyproject.toml specifications and improved dependency resolution
#306
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Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
matsciml itself does not use pydantic; mainly needed by lightning
Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
laserkelvin
added
ux
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This PR is intended to significantly simplify the
matscimlinstallation process.pipcommand to install all dependencies, which provide the necessary binary distribution links for both PyG and DGL.conda.ymlspecification, which should now give the equivalent process aspipbut also wrapping it in a managed environment.dglrequirement, which AFAIK does not have a strict requirement anymore, and by unpinning it makes it less likely to run into issues to missing GraphBolt, etc.matsciml.common.packageto be a little more specific about the package dependencies that fail most frequently, i.e. DGL and PyG. We will actually try and load in these packages and report back any exceptions, rather than just enabling them in the package registry if they're installed. This helps with debugging because rather than failing when trying to run a model, it will fail much earlier as it will indicate a botched installation/environment.logurulogging which will just make things look more tidy.The main effect of this update is to really streamline the installation process: the README now includes copy-pasteable commands that should just work out of the box. In order to do so, I've had to take the executive decision to bump PyTorch to 2.4 or 2.3, primarily because we need those determined and hardcoded for the URLs to work.