get working shell with mdanalysis and rdkit

calpolyccg · Jun 13, 2024 · dc33e10 · dc33e10
1 parent 97b471e
commit dc33e10
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Showing 2 changed files with 3 additions and 73 deletions.
diff --git a/flake.nix b/flake.nix
@@ -99,9 +99,7 @@
         packageName = "MD-SAPT";
 
       in {
-        test.cython = cython;
-        test.python = python;
-        devShells.default = devEnv;
+        devShells.default = devEnv.env;
       });
 }
 
diff --git a/poetry.lock b/poetry.lock