fix TestMatPESStaticSet failing due to missing tests/files/POT_PAW_PB…

…E_64
materialsproject · Nov 28, 2023 · 816cd3a · 816cd3a
1 parent 3a58824
commit 816cd3a
Show file tree

Hide file tree

Showing 2 changed files with 9 additions and 14 deletions.
diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py
@@ -1042,19 +1042,12 @@ def test_bad_value(self):
 
     def test_functional_types(self):
         assert self.psingle_Mn_pv.functional == "PBE"
-
         assert self.psingle_Mn_pv.functional_class == "GGA"
-
         assert self.psingle_Mn_pv.potential_type == "PAW"
-
         psingle = PotcarSingle.from_file(f"{TEST_FILES_DIR}/POT_LDA_PAW/POTCAR.Fe.gz")
-
         assert psingle.functional == "Perdew-Zunger81"
-
         assert psingle.functional_class == "LDA"
-
         assert psingle.potential_type == "PAW"
-
         assert self.psingle_Mn_pv.symbol == "Mn_pv"
 
     def test_is_valid(self):

diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
@@ -775,12 +775,14 @@ def test_default(self):
         assert incar["PREC"] == "Accurate"
         assert incar["SIGMA"] == 0.05
         assert incar["LMAXMIX"] == 6
-        # test POTCAR files are default PBE_64 PSPs and functional
         assert input_set.potcar_symbols == ["Fe_pv", "P", "O"]
-        assert input_set.potcar.functional == "PBE_64"
+        assert input_set.potcar_symbols == ["Fe_pv", "P", "O"]
+        assert input_set.potcar_functional == "PBE_64"
         assert input_set.kpoints is None
-
-        assert str(input_set.potcar[0]) == str(PotcarSingle.from_symbol_and_functional("Fe_pv", "PBE_64"))
+        # test POTCAR files are default PBE_64 PSPs and functional
+        # only runs if POTCAR files to compare against are available
+        if os.path.isdir(f"{TEST_FILES_DIR}/POT_GGA_PAW_PBE_64"):
+            assert str(input_set.potcar[0]) == str(PotcarSingle.from_symbol_and_functional("Fe_pv", "PBE_64"))
 
     def test_with_prev_incar(self):
         default_prev = MatPESStaticSet(structure=self.struct, prev_incar=self.prev_incar)
@@ -814,7 +816,7 @@ def test_with_prev_incar(self):
         assert incar["SIGMA"] == 0.05
         # test POTCAR files are default PBE_64 PSPs and functional
         assert default_prev.potcar_symbols == ["Fe_pv", "P", "O"]
-        assert default_prev.potcar.functional == "PBE_64"
+        assert default_prev.potcar_functional == "PBE_64"
         assert default_prev.kpoints is None
 
     def test_r2scan(self):
@@ -826,7 +828,7 @@ def test_r2scan(self):
         assert incar_scan.get("LDAU") is None
         # test POTCAR files are default PBE_64 PSPs and functional
         assert scan.potcar_symbols == ["Fe_pv", "P", "O"]
-        assert scan.potcar.functional == "PBE_64"
+        assert scan.potcar_functional == "PBE_64"
         assert scan.kpoints is None
 
     def test_default_u(self):
@@ -838,7 +840,7 @@ def test_default_u(self):
         # test POTCAR files are default PBE_64 PSPs and functional
         assert incar_u["LDAUU"] == [5.3, 0, 0]
         assert default_u.potcar_symbols == ["Fe_pv", "P", "O"]
-        assert default_u.potcar.functional == "PBE_64"
+        assert default_u.potcar_functional == "PBE_64"
         assert default_u.kpoints is None
 
     def test_functionals(self):