added environment.yml

AC-BO-Hackathon · Mar 27, 2024 · 7599b39 · 7599b39
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commit 7599b39
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Showing 7 changed files with 20 additions and 23 deletions.
diff --git a/environment.yml b/environment.yml
@@ -0,0 +1,20 @@
+channels:
+  - defaults
+  - pytorch
+  - nvidia
+  - pyg
+dependencies:
+  - cudatoolkit
+  - numpy=1.26.2
+  - pytorch=2.1.1
+  - scikit-learn=1.3.0
+  - loguru=0.5.3
+  - botorch=0.9.5
+  - gpytorch=1.11
+  - pandas=2.1.4
+  - scipy=1.11.4
+  - matplotlib=3.8.0
+  - seaborn=0.12.2
+  - ipython=8.19.0
+  - dscribe=2.1.0
+  - rdkit
diff --git a/hello.py b/hello.py
diff --git a/hello_test.py b/hello_test.py
diff --git a/src/mock1/__init__.py b/src/mock1/__init__.py
diff --git a/src/mock1/_mock1.py b/src/mock1/_mock1.py
diff --git a/src/mock2/__init__.py b/src/mock2/__init__.py
diff --git a/src/mock2/_mock2.py b/src/mock2/_mock2.py