Minor test updates

doped/vasp.py

@@ -353,7 +353,6 @@ def __init__(
         """
         _ignore_pmg_warnings()
         self.charge_state = charge_state
-        self.potcars = self._check_user_potcars(unperturbed_poscar=True, snb=False)
         self.poscar_comment = (
             poscar_comment
             or f"{structure.formula} {'+' if self.charge_state > 0 else ''}{self.charge_state}"
@@ -520,10 +519,8 @@ def write_input(
         if potcar_spec:
             potcars = True
 
-        elif not unperturbed_poscar and snb:  # otherwise already called with these settings
-            potcars = self._check_user_potcars(unperturbed_poscar=unperturbed_poscar, snb=snb)
         else:
-            potcars = self.potcars
+            potcars = self._check_user_potcars(unperturbed_poscar=unperturbed_poscar, snb=snb)
 
         if unperturbed_poscar and potcars:  # write everything, use DictSet.write_input()
             try:
@@ -535,12 +532,14 @@ def write_input(
                     zip_output=zip_output,
                 )
             except ValueError as e:
-                if str(e).startswith("NELECT") and potcar_spec:
-                    with zopen(os.path.join(output_path, "POTCAR.spec"), "wt") as pot_spec_file:
-                        pot_spec_file.write("\n".join(self.potcar_symbols))
+                if not str(e).startswith("NELECT") or not potcar_spec:
+                    raise e
+
+                with zopen(os.path.join(output_path, "POTCAR.spec"), "wt") as pot_spec_file:
+                    pot_spec_file.write("\n".join(self.potcar_symbols))
 
-                    self.kpoints.write_file(f"{output_path}/KPOINTS")
-                    self.poscar.write_file(f"{output_path}/POSCAR")
+                self.kpoints.write_file(f"{output_path}/KPOINTS")
+                self.poscar.write_file(f"{output_path}/POSCAR")
 
         else:  # use `write_file()`s rather than `write_input()` to avoid writing POSCARs/POTCARs
             os.makedirs(output_path, exist_ok=True)
@@ -1185,7 +1184,7 @@ def bulk_vasp_nkred_std(self) -> Optional[DefectDictSet]:
         if nkred_defect_dict_set is None:
             return None
 
-        if nkred_defect_dict_set.potcars:
+        if any("VASP_PSP_DIR" in i for i in SETTINGS):  # POTCARs available
             user_incar_settings = copy.deepcopy(self.user_incar_settings)
             user_incar_settings.update(singleshot_incar_settings)
             user_incar_settings.update(  # add NKRED settings

tests/test_vasp.py

@@ -150,7 +150,6 @@ def _general_defect_dict_set_check(self, dds, struct, incar_check=True, **dds_kw
                 potcar_settings[el_symbol] for el_symbol in dds.structure.symbol_set
             }
         else:
-            assert not dds.potcars
             with pytest.raises(ValueError) as e:
                 _test_pop = dds.potcar
             assert _check_no_potcar_available_warning_error(dds.potcar_symbols[0], e.value)
@@ -192,6 +191,7 @@ def _general_defect_dict_set_check(self, dds, struct, incar_check=True, **dds_kw
         )
 
     def _check_potcar_nupdown_dds_warnings(self, w, dds):
+        print("Testing:", [str(warning.message) for warning in w])  # for debugging
         assert any(_check_potcar_dir_not_setup_warning_error(dds, warning.message) for warning in w)
         assert any(_check_nupdown_neutral_cell_warning(warning.message) for warning in w)
         assert any(
@@ -289,7 +289,9 @@ def _check_dds(self, dds, struct, **kwargs):
             )
 
     def _generate_and_check_dds(self, struct, incar_check=True, **dds_kwargs):
-        dds = DefectDictSet(struct, **dds_kwargs)  # fine for bulk prim input as well
+        with warnings.catch_warnings(record=True) as w:
+            dds = DefectDictSet(struct, **dds_kwargs)  # fine for bulk prim input as well
+        print([str(warning.message) for warning in w])  # for debugging
         self._check_dds(dds, struct, incar_check=incar_check, **dds_kwargs)
         return dds
 
@@ -301,8 +303,6 @@ def kpts_nelect_nupdown_check(self, dds, kpt, nelect, nupdown):
         if _potcars_available():
             assert dds.incar["NELECT"] == nelect
             assert dds.incar["NUPDOWN"] == nupdown
-        else:
-            assert not dds.potcars
 
     def test_neutral_defect_dict_set(self):
         dds = self._generate_and_check_dds(self.prim_cdte.copy())  # fine for bulk prim input as well
@@ -593,7 +593,7 @@ def tearDown(self):
         if_present_rm("CdTe_bulk")
 
         for i in os.listdir():
-            if os.path.isdir(i) and any(j in i for j in ["Mg_", "O_", "v_", "MgO"]):
+            if os.path.isdir(i) and ("MgO" in i or any("vasp" in j for j in os.listdir(i))):
                 if_present_rm(i)
 
         if_present_rm("MgO_defects_generator.json")