linting

Author: esoteric-ephemera

pymatgen/io/validation/validation.py

@@ -267,17 +267,13 @@ def from_dict(
                 task_type=cls_kwargs["task_type"],
                 defaults=_vasp_defaults,
                 fft_grid_tolerance=fft_grid_tolerance,
-                fast = fast,
+                fast=fast,
             ).check()
 
         return cls(valid=len(cls_kwargs["reasons"]) == 0, **cls_kwargs)
 
     @classmethod
-    def from_directory(
-        cls,
-        dir_name: Path | str,
-        **kwargs
-    ) -> ValidationDoc:
+    def from_directory(cls, dir_name: Path | str, **kwargs) -> ValidationDoc:
         """
         Determines if a calculation is valid based on expected input parameters from a pymatgen inputset
 
@@ -301,7 +297,7 @@ def from_directory(
             )
 
             return cls.from_task_doc(task_doc=task_doc, **kwargs)
-            
+
         except Exception as e:
             if "no vasp files found" in str(e).lower():
                 raise Exception(f"NO CALCULATION FOUND --> {dir_name} is not a VASP calculation directory.")

tests/conftest.py

@@ -1,10 +1,10 @@
-
 from emmet.core.tasks import TaskDoc
 from pathlib import Path
 import pytest
 
 _test_dir = Path(__file__).parent.joinpath("test_files").resolve()
 
+
 @pytest.fixture(scope="session")
 def test_dir():
     return _test_dir
@@ -252,7 +252,5 @@ def get_test_object(object_name):
     """Get the schema test data object from the class name."""
     return objects[object_name]
 
-test_data_task_docs = {
-    k : TaskDoc.from_directory(dir_name = _test_dir / "vasp" / v.folder)
-    for k, v in objects.items()
-}
+
+test_data_task_docs = {k: TaskDoc.from_directory(dir_name=_test_dir / "vasp" / v.folder) for k, v in objects.items()}

tests/test_validation.py

@@ -20,15 +20,15 @@ def run_check(
     should_the_check_pass: bool,
     vasprun_parameters_to_change: dict = {},  # for changing the parameters read from vasprun.xml
     incar_settings_to_change: dict = {},  # for directly changing the INCAR file,
-    validation_doc_kwargs : dict = {}, # any kwargs to pass to the ValidationDoc class
+    validation_doc_kwargs: dict = {},  # any kwargs to pass to the ValidationDoc class
 ):
     for key, value in vasprun_parameters_to_change.items():
         task_doc.input.parameters[key] = value
 
     for key, value in incar_settings_to_change.items():
         task_doc.calcs_reversed[0].input.incar[key] = value
 
-    validation_doc = ValidationDoc.from_task_doc(task_doc,**validation_doc_kwargs)
+    validation_doc = ValidationDoc.from_task_doc(task_doc, **validation_doc_kwargs)
     has_specified_error = any([error_message_to_search_for in reason for reason in validation_doc.reasons])
 
     assert (not has_specified_error) if should_the_check_pass else has_specified_error
@@ -564,11 +564,12 @@ def test_task_document(test_dir):
 
     expected_reasons = ["KPOINTS", "ENCUT", "ENAUG"]
     for expected_reason in expected_reasons:
-        assert any(expected_reason in reason for reason in valid_docs["non-compliant"].reasons)        
+        assert any(expected_reason in reason for reason in valid_docs["non-compliant"].reasons)
+
 
 def test_fast_mode():
     task_doc = test_data_task_docs["SiStatic"]
-    valid_doc = ValidationDoc.from_task_doc(task_doc,check_potcar=False)
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=False)
 
     # Without POTCAR check, this doc is valid
     assert valid_doc.valid
@@ -587,34 +588,37 @@ def test_fast_mode():
     # should only get version error in reasons
     task_doc.calcs_reversed[0].vasp_version = "4.0.0"
     task_doc.input.parameters["NBANDS"] = -5
-    bad_incar_updates = {"METAGGA": "R2SCAN", "GGA": "PE",}
+    bad_incar_updates = {
+        "METAGGA": "R2SCAN",
+        "GGA": "PE",
+    }
     task_doc.calcs_reversed[0].input.incar.update(bad_incar_updates)
-    
-    _update_kpoints_for_test(task_doc, {"kpoints": [[1,1,2]]})
-    
-    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar = True, fast = True)
+
+    _update_kpoints_for_test(task_doc, {"kpoints": [[1, 1, 2]]})
+
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=True, fast=True)
     assert len(valid_doc.reasons) == 1
     assert "VASP VERSION" in valid_doc.reasons[0]
 
     # Now correct version, should just get METAGGA / GGA bug
     task_doc.calcs_reversed[0].vasp_version = "6.3.2"
-    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar = True, fast = True)
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=True, fast=True)
     assert len(valid_doc.reasons) == 1
     assert "KNOWN BUG" in valid_doc.reasons[0]
 
     # Now remove GGA tag, get k-point density error
     task_doc.calcs_reversed[0].input.incar.pop("GGA")
-    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar = True, fast = True)
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=True, fast=True)
     assert len(valid_doc.reasons) == 1
     assert "INPUT SETTINGS --> KPOINTS or KSPACING:" in valid_doc.reasons[0]
 
     # Now restore k-points and check POTCAR --> get error
     _update_kpoints_for_test(task_doc, og_kpoints)
-    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar = True, fast = True)
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=True, fast=True)
     assert len(valid_doc.reasons) == 1
     assert "PSEUDOPOTENTIALS" in valid_doc.reasons[0]
 
     # Without POTCAR check, should get INCAR check error for NGX
-    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar = False, fast = True)
+    valid_doc = ValidationDoc.from_task_doc(task_doc, check_potcar=False, fast=True)
     assert len(valid_doc.reasons) == 1
     assert "NBANDS" in valid_doc.reasons[0]