Add a handler for the spin polarized harris error (#402)

Author: Andrew-S-Rosen

src/custodian/vasp/handlers.py

@@ -139,6 +139,7 @@ class VaspErrorHandler(ErrorHandler):
         "auto_nbands": ["The number of bands has been changed"],
         "ibzkpt": ["not all point group operations"],
         "fexcf": ["supplied exchange-correlation table"],
+        "spin_polarized_harris": ["Spin polarized Harris functional dynamics is a good joke"],
     }
 
     def __init__(
@@ -715,6 +716,14 @@ def correct(self, directory="./"):
             warnings.warn("Looks like you made a typo in the INCAR. Please double-check it.", UserWarning)
             return {"errors": ["read_error"], "actions": None}
 
+        if "spin_polarized_harris" in self.errors:
+            # Unfixable error --- the user made a mistake in the INCAR
+            warnings.warn(
+                "You cannot run a calculation with ICHARG >= 10, ISPIN = 2, and NSW > 0. Try setting NSW = 0.",
+                UserWarning,
+            )
+            return {"errors": ["spin_polarized_harris"], "actions": None}
+
         if "hnform" in self.errors and vi["INCAR"].get("ISYM", 2) > 0:
             # The only solution is to change your k-point grid or disable symmetry
             # For internal calculation compatibility's sake, we do the latter

tests/files/vasp.harris

@@ -0,0 +1 @@
+Spin polarized Harris functional dynamics is a good joke

tests/vasp/test_handlers.py

@@ -566,6 +566,13 @@ def test_read_error(self) -> None:
         assert dct["errors"] == ["read_error"]
         assert dct["actions"] is None
 
+    def test_harris(self) -> None:
+        handler = VaspErrorHandler("vasp.harris")
+        assert handler.check() is True
+        dct = handler.correct()
+        assert dct["errors"] == ["spin_polarized_harris"]
+        assert dct["actions"] is None
+
     def test_amin(self) -> None:
         # Cell with at least one dimension >= 50 A, but AMIN > 0.01, and calculation not yet complete
         shutil.copy("INCAR.amin", "INCAR")