Improve the grad_not_orth handler

src/custodian/vasp/handlers.py

@@ -602,14 +602,13 @@ def correct(self, directory="./"):
             # Often coincides with algo_tet, in which the algo_tet error handler will also resolve grad_not_orth.
             # When not present alongside algo_tet, the grad_not_orth error is due to how VASP is compiled.
             # Depending on the optimization flag and choice of compiler, the ALGO = All and Damped algorithms
-            # may not work. The only fix is either to change ALGO or to recompile VASP. Since meta-GGAs/hybrids
-            # are often used with ALGO = All (and hybrids are incompatible with ALGO = VeryFast/Fast and slow with
-            # ALGO = Normal), we do not adjust ALGO in these cases.
-            if vi["INCAR"].get("METAGGA", "none") == "none" and not vi["INCAR"].get("LHFCALC", False):
-                if vi["INCAR"].get("ALGO", "Normal").lower() in {"all", "damped"}:
+            # may not work. The only fix is either to change ALGO or to recompile VASP.
+            if vi["INCAR"].get("ALGO", "Normal").lower() in {"all", "conjugate", "damped"}:
+                if vi["INCAR"].get("METAGGA", "none") == "none" and not vi["INCAR"].get("LHFCALC", False):
                     actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "Fast"}}})
-                elif 53 <= vi["INCAR"].get("IALGO", 38) <= 58:
-                    actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "Fast"}, "_unset": {"IALGO": 38}}})
+                else:
+                    # Meta-GGAs and hybrids should not be run with ALGO = Fast
+                    actions.append({"dict": "INCAR", "action": {"_set": {"ALGO": "Normal"}}})
             if "algo_tet" not in self.errors:
                 warnings.warn(
                     "EDWAV error reported by VASP without a simultaneous algo_tet error. You may wish to consider "

tests/vasp/test_handlers.py

@@ -370,14 +370,6 @@ def test_gradient_not_orthogonal(self) -> None:
         incar = Incar.from_file("INCAR")
         assert incar["ALGO"] == "Fast"
 
-        shutil.copy("INCAR.gga_ialgo53", "INCAR")
-        handler = VaspErrorHandler("vasp.gradient_not_orthogonal")
-        assert handler.check() is True
-        assert "grad_not_orth" in handler.correct()["errors"]
-        incar = Incar.from_file("INCAR")
-        assert incar["ALGO"] == "Fast"
-        assert "IALGO" not in incar
-
         shutil.copy("INCAR.hybrid_normal", "INCAR")
         handler = VaspErrorHandler("vasp.gradient_not_orthogonal")
         assert handler.check() is True
@@ -390,14 +382,14 @@ def test_gradient_not_orthogonal(self) -> None:
         assert handler.check() is True
         assert "grad_not_orth" in handler.correct()["errors"]
         incar = Incar.from_file("INCAR")
-        assert incar["ALGO"] == "All"
+        assert incar["ALGO"] == "Normal"
 
         shutil.copy("INCAR.metagga_all", "INCAR")
         handler = VaspErrorHandler("vasp.gradient_not_orthogonal")
         assert handler.check() is True
         assert "grad_not_orth" in handler.correct()["errors"]
         incar = Incar.from_file("INCAR")
-        assert incar["ALGO"] == "All"
+        assert incar["ALGO"] == "Normal"
 
     def test_rhosyg(self) -> None:
         handler = VaspErrorHandler("vasp.rhosyg")