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orbital-materials / orb-models

ORB forcefield models from Orbital Materials
Apache License 2.0
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Pynanoflann in `pyproject.toml` #5

Closed AntObi closed 2 months ago

AntObi commented 2 months ago

Congratulations on this exciting release!

https://github.com/orbital-materials/orb-models/blob/0438173f5b426c0e2eafa8ace06bd06ab4746247/pyproject.toml#L18-L26

pynanoflanno can be included in the pyproject.toml file in the dependencies as follows:

 dependencies = [ 
     "cached_path>=1.6.2", 
     "ase>=3.22.1", 
     "numpy<2.0.0", 
     "scipy>=1.13.1", 
     "torch==2.2.0", 
     "pynanoflann@git+https://github.com/dwastberg/pynanoflann#egg=af434039ae14bedcbb838a7808924d6689274168", 
     "dm-tree>=0.1.8", 
 ]

I've verified that an installation like this works on my local machine, which can make downloads easier for new users to the package, as well as making the PyPI installation of orb simpler.

utf commented 2 months ago

Hi @AntObi, you can add github links in pyproject but unfortunately you can't then upload it to Pypi. So this works for local installation but not with pip install orb-models.