Created environment.yaml

Author: jparkpjw

environment.yaml

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+name: diffnets
+channels:
+  - conda-forge
+dependencies:
+# Core
+  - python=3.11
+  - pip
+  - numpy=2.3
+  - mdtraj=1.11
+  - scipy=1.16
+  - cython=3.2
+  - pytest=9.0
+  - matplotlib=3.10
+  - pandas=2.3
+  - mpi4py=4.1
+  - pip:
+    - mdtraj==1.11
+    - mpi4py==4.1
+    - --extra-index-url https://download.pytorch.org/whl/cu121
+    - torch==2.2.2+cu121
+    - torchvision==0.17.2+cu121
+    - torchaudio==2.2.2+cu121