environment.yml

# Conda environment for SuperWater.
#
# This installs the heavy / compiled scientific dependencies that are awkward or
# impossible to install from PyPI:
#   * PyTorch 2.5.1 built against CUDA 11.8        (pytorch / nvidia channels)
#   * e3nn 0.5.4                                   (conda-forge -- no longer on PyPI)
#   * rdkit, biopython, numpy, scipy …             (conda-forge)
# The pure-Python packages are pulled in from requirements.txt (pip section below).
#
# The compiled PyTorch Geometric extension wheels (torch-cluster / torch-scatter /
# torch-sparse / torch-spline-conv) are NOT installed here -- they need the PyG
# wheel index and are installed separately (see requirements-pyg-cu118.txt /
# scripts/install.sh).
#
# Recommended one-shot setup:   bash scripts/install.sh
# Manual:                       conda env create -f environment.yml
#                               conda activate superwater
#                               pip install -r requirements-pyg-cu118.txt
#                               pip install -e .

name: superwater
channels:
  - pytorch
  - nvidia
  - conda-forge
dependencies:
  - python=3.11
  - pip
  # --- PyTorch 2.5.1 + CUDA 11.8 ---
  - pytorch=2.5.1
  - pytorch-cuda=11.8
  - torchvision=0.20.1
  - torchaudio=2.5.1
  # --- equivariant NN library (conda-forge; PyPI no longer ships 0.5.4) ---
  - e3nn=0.5.4
  # --- scientific stack ---
  - numpy
  - scipy
  - pandas
  - scikit-learn
  - networkx
  - pyyaml
  - tqdm
  # --- structural biology / cheminformatics ---
  - biopython
  - rdkit
  # --- pure-Python deps from PyPI ---
  - pip:
      - -r requirements.txt