refactor

materialsproject · Jun 4, 2024 · d6bb092 · d6bb092
1 parent eca133b
commit d6bb092
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Showing 2 changed files with 3 additions and 19 deletions.
diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py
@@ -1343,16 +1343,11 @@ def correct(self, directory="./"):
         # sigma_new = [E_entropy(new) / E_entropy(current) ]**(0.5) * sigma_current,
         # Practically, E_entropy(new) = 1 meV/atom
         if sigma > self.min_sigma:
+            updated_sigma = max(self.min_sigma, 0.8 * (self.e_entropy_tol / self.entropy_per_atom) ** (0.5) * sigma)
             actions.append(
                 {
                     "dict": "INCAR",
-                    "action": {
-                        "_set": {
-                            "SIGMA": max(
-                                self.min_sigma, 0.8 * (self.e_entropy_tol / self.entropy_per_atom) ** (0.5) * sigma
-                            )
-                        }
-                    },
+                    "action": {"_set": {"SIGMA": updated_sigma}},
                 }
             )
         elif ismear != 0:

diff --git a/tests/vasp/test_handlers.py b/tests/vasp/test_handlers.py
@@ -815,18 +815,7 @@ def test_check_with_non_kspacing_wf(self) -> None:
 
 class LargeSigmaHandlerTest(PymatgenTest):
     def setUp(self) -> None:
-        copy_tmp_files(
-            self.tmp_path,
-            *[
-                f"large_sigma/{f}"
-                for f in (
-                    "INCAR",
-                    "POSCAR",
-                    "OUTCAR_fail_sigma_check.gz",
-                    "OUTCAR_pass_sigma_check.gz",
-                )
-            ],
-        )
+        copy_tmp_files(self.tmp_path, **glob("large_sigma/*", root_dir=TEST_FILES))
 
     def test_check_correct_large_sigma(self) -> None:
         # first check should reduce sigma