From f7d5fa569ffb5d900adf65816279341d1b7ce340 Mon Sep 17 00:00:00 2001
From: hyunp2 <42776897+hyunp2@users.noreply.github.com>
Date: Wed, 4 Oct 2023 15:36:34 -0500
Subject: [PATCH] Create ml_environment.yaml

---
 envs/ml_environment.yaml | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 envs/ml_environment.yaml

diff --git a/envs/ml_environment.yaml b/envs/ml_environment.yaml
new file mode 100644
index 00000000..95114d54
--- /dev/null
+++ b/envs/ml_environment.yaml
@@ -0,0 +1,29 @@
+# Environment that does not use a GPU
+#  Installs packages needed for all features
+name: mofa
+channels:
+  - defaults
+  - conda-forge
+  - pytorch
+dependencies:
+  - python==3.10.*
+
+  # Standard data analysis tools
+  - pandas==1.*
+  - scipy==1.10.*
+  - jupyterlab
+  - matplotlib
+  - pytest
+
+  # Tools to work with molecular data
+  - openbabel==3.1.*
+  - rdkit==2023.03.2
+
+  # Use Conda PyTorch to avoid OpenMP disagreement with other libraries
+  - pytorch==1.13.*
+  - cpuonly
+
+  - pip
+  - pip:
+    # Need torch for BOTorch
+    - -e ..[test]