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QuantumLab-ZY / HamGNN

An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
GNU General Public License v3.0
63 stars 15 forks source link

Python version compatibility #30

Closed miicck closed 2 months ago

miicck commented 2 months ago

Made the python version in setup.py compatible with that in environment.yaml. This allows the package to be installed via pip* from a conda environment created from the yaml file.

*e.g. "pip install -e ."