From dd4a6da6a904aa7022a11efb71a7ca747632bcf4 Mon Sep 17 00:00:00 2001
From: germann_e <elsa.germann@psi.ch>
Date: Fri, 31 Jan 2025 08:44:41 +0100
Subject: [PATCH] ADD: conda environment.yml

---
 environment.yml | 37 +++++++++++++++++++++++++++++++++++++
 1 file changed, 37 insertions(+)
 create mode 100644 environment.yml

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