diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..c217121 --- /dev/null +++ b/environment.yml @@ -0,0 +1,37 @@ +name: BindCraft +channels: + - conda-forge + - nvidia + - https://conda.graylab.jhu.edu +dependencies: + - pip + - pandas + - matplotlib + - numpy<2.0.0 + - biopython + - scipy + - pdbfixer + - seaborn + - libgfortran5 + - tqdm + - jupyter + - ffmpeg + - pyrosetta + - fsspec + - py3dmol + - chex + - dm-haiku + - flax<0.10.0 + - dm-tree + - joblib + - ml-collections + - immutabledict + - optax + - cuda-nvcc + - cudnn + - pip: + - colabdesign + - jax[cuda12]==0.4.34 + - jax-cuda12-pjrt==0.4.34 + - jax-cuda12-plugin[with-cuda]==0.4.34 + - jaxlib==0.4.34