openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations
MIT License
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Restructure repo with `data` included within Python package #77

Open dotsdl opened 2 years ago

dotsdl commented 2 years ago

Since we are no longer using LFS, and all data files are now included directly in this repo, we can proceed with placing the top-level data directory within the Python module for ease of installation. This makes e.g. pip installs and conda packaging nearly trivial.

For users that don't need or want the Python package, they can still clone this repo as before and access data files directly through the filesystem.