Fung-Lab/MatDeepLearn_dev

Usage

Installation

1. Pre-install step:

   pip install conda-merge
   

2. Create conda environment:

   1. GPU machines:

      conda-merge env.common.yaml env.gpu.yaml > env.yaml
      conda env create -f env.yaml
      conda activate matdeeplearn
      

   2. CPU-only machines:

      1. M1 Macs (see pyg-team/pytorch_geometric#4549):

         conda env create -f env.common.yaml
         conda activate matdeeplearn
         MACOSX_DEPLOYMENT_TARGET=10.9 CC=clang CXX=clang++ pip install torch-scatter torch-sparse torch-geometric -f https://data.pyg.org/whl/torch-1.12.0+cpu.html
         

         Note: if pip is using cached wheels and the build is failing, add --no-cache-dir flag.

      2. Everyone else:

         conda-merge env.common.yaml env.cpu.yaml > env.yaml
         conda env create -f env.yaml
         conda activate matdeeplearn
         

3. Install package:

   pip install -e .
   

Development

Code Quality

This project uses flake8, black, and isort for linting. To install the pre-commit git hook, run:

pre-commit install

By default, the hooks will run every time you say:

git commit -m "Commit message"

However, for more information, please see: https://pre-commit.com/#usage