no pmg version, lint, remove circleci

Open-Catalyst-Project · Apr 26, 2024 · dd7704e · dd7704e
1 parent 4b43193
commit dd7704e
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Showing 3 changed files with 7 additions and 73 deletions.
diff --git a/.circleci/config.yml b/.circleci/config.yml
diff --git a/pyproject.toml b/pyproject.toml
@@ -12,7 +12,7 @@ dependencies = [
     "scipy",
     "numpy",
     "ase==3.22.1",
-    "pymatgen==2023.5.10",
+    "pymatgen",
     "tqdm"
 ]
 

diff --git a/tests/test_bulk.py b/tests/test_bulk.py
@@ -76,7 +76,9 @@ def test_unique_slab_enumeration(self):
 
         # pymatgen bug see https://github.com/materialsproject/pymatgen/issues/3747
         if len(slabs) == 15:
-            pytest.xfail(f"Number of generated slabs {len(slabs)} is off due to pymatgen bug!")
+            pytest.xfail(
+                f"Number of generated slabs {len(slabs)} is off due to pymatgen bug!"
+            )
         assert len(slabs) == 14
 
         with open(self.precomputed_path, "wb") as f:
@@ -90,7 +92,9 @@ def test_precomputed_slab(self):
         )
 
         if len(precomputed_slabs) == 15:
-            pytest.xfail(f"Number of generated slabs {len(precomputed_slabs)} is off due to pymatgen bug!")
+            pytest.xfail(
+                f"Number of generated slabs {len(precomputed_slabs)} is off due to pymatgen bug!"
+            )
 
         assert len(precomputed_slabs) == 14