Merge pull request #77 from jan-janssen/structuretoolkit

Add Structuretoolkit as dependency
jan-janssen · Sep 14, 2024 · afaf587 · afaf587
2 parents 03c13b9 + 25d8045
commit afaf587
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diff --git a/environment.yml b/environment.yml
@@ -13,4 +13,5 @@ dependencies:
   - mendeleev =0.17.0
   - lxml =4.9.4
   - ipython =8.25.0
-  - sqsgenerator =0.3
+  - sqsgenerator =0.3
+  - structuretoolkit =0.0.28
diff --git a/setup.py b/setup.py
@@ -19,7 +19,10 @@
     ],
     extras_require={
         "mace": ["mace==0.3.5"],
-        "alloy": ["sqsgenerator==0.3"],
+        "alloy": [
+            "sqsgenerator==0.3",
+            "structuretoolkit==0.0.28",
+        ],
         "ipython": [
             "ipython==6.2.0",
             "langchain-experimental==0.0.61",