Shree changes

.github/workflows/run_tests_and_deploy.yml

@@ -42,7 +42,7 @@ jobs:
           python-version: ${{ matrix.python-version }}
       -
         name: Install package
-        run: python -m pip install .[rdkit,tf,pymatgen,test]
+        run: python -m pip install .[rdkit,tf,pymatgen,test,scikit]
       -
         name: Run tests
         run: pytest tests/

data/json/100_0_bd_coord.json

@@ -0,0 +1 @@
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data/json/11574_0_bd_coord.json

@@ -0,0 +1 @@
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