Revise regex pattern of tests, replacing 'R2SCAN' with 'r2SCAN', acco…

…rding to the updated mixing scheme class
peikai · Jan 20, 2025 · 0a47653 · 0a47653
1 parent b998556
commit 0a47653
Showing 1 changed file with 9 additions and 9 deletions.
diff --git a/tests/entries/test_mixing_scheme.py b/tests/entries/test_mixing_scheme.py
@@ -1844,10 +1844,10 @@ def test_fuzzy_matching(self, ms_complete):
                 with pytest.raises(CompatibilityError, match="ground state"):
                     compat.get_adjustments(entry, mixing_state)
             elif entry.entry_id == "r2scan-3":
-                with pytest.raises(CompatibilityError, match="and no R2SCAN ground state"):
+                with pytest.raises(CompatibilityError, match="and no r2SCAN ground state"):
                     compat.get_adjustments(entry, mixing_state)
             elif entry.entry_id in ["gga-2", "gga-5", "gga-6", "gga-7"]:
-                with pytest.raises(CompatibilityError, match="there is a matching R2SCAN"):
+                with pytest.raises(CompatibilityError, match="there is a matching r2SCAN"):
                     compat.get_adjustments(entry, mixing_state)
             elif entry.parameters["run_type"] == "GGA":
                 assert not compat.get_adjustments(entry, mixing_state)
@@ -1999,7 +1999,7 @@ def test_alternate_structure_matcher(self, ms_complete):
                 with pytest.raises(CompatibilityError, match="there is a matching R2SCAN"):
                     compat.get_adjustments(entry, ms_complete.state_data)
 
-        # process_entries should discard all GGA entries except gga-6 and return all R2SCAN
+        # process_entries should discard all GGA entries except gga-6 and return all r2SCAN
         # entries unmodified. gga-6 should be corrected to the R2SCAN hull
         entries = compat.process_entries(ms_complete.all_entries)
         assert len(entries) == 8
@@ -2018,7 +2018,7 @@ def test_run_type_variations(self):
         """Test that entries with a run_type of either 'r2SCAN' or 'R2SCAN' could be valid for mixing scheme correction"""
         scheme = MaterialsProjectDFTMixingScheme(run_type_1="GGA(+U)", run_type_2="r2SCAN")
         assert scheme.valid_rtypes_2 == ["r2SCAN", "R2SCAN"]
-        scheme = MaterialsProjectDFTMixingScheme(run_type_1="r2SCAN", run_type_2="GGA(+U)")
+        scheme = MaterialsProjectDFTMixingScheme(run_type_1="GGA(+U)", run_type_2="R2SCAN")
         assert scheme.valid_rtypes_1 == ["r2SCAN", "R2SCAN"]
 
     def test_check_potcar(self, ms_complete):
@@ -2160,7 +2160,7 @@ def test_state_gga_1_scan_plus_novel(self, mixing_scheme_no_compat, ms_gga_1_sca
                 assert mixing_scheme_no_compat.get_adjustments(entry, ms_gga_1_scan_novel.state_data) == []
 
         for entry in ms_gga_1_scan_novel.scan_entries:
-            with pytest.raises(CompatibilityError, match="no R2SCAN ground states at this composition"):
+            with pytest.raises(CompatibilityError, match="no r2SCAN ground states at this composition"):
                 mixing_scheme_no_compat.get_adjustments(entry, ms_gga_1_scan_novel.state_data)
 
         entries = mixing_scheme_no_compat.process_entries(ms_gga_1_scan_novel.all_entries)
@@ -2246,7 +2246,7 @@ def test_state_gga_2_scan_diff_match(self, mixing_scheme_no_compat, ms_gga_2_sca
                 ):
                     mixing_scheme_no_compat.get_adjustments(entry, ms_gga_2_scan_diff_match.state_data)
             elif entry.entry_id == "gga-7":
-                with pytest.raises(CompatibilityError, match="there is a matching R2SCAN"):
+                with pytest.raises(CompatibilityError, match="there is a matching r2SCAN"):
                     mixing_scheme_no_compat.get_adjustments(entry, ms_gga_2_scan_diff_match.state_data)
             else:
                 assert mixing_scheme_no_compat.get_adjustments(entry, ms_gga_2_scan_diff_match.state_data) == []
@@ -2280,7 +2280,7 @@ def test_state_gga_2_scan_diff_nomatch(self, mixing_scheme_no_compat, ms_gga_2_s
             if entry.entry_id == "r2scan-8":
                 # there is no matching GGA structure for r2scan-8, so there's no way
                 # to adjust its energy onto the GGA hull.
-                with pytest.raises(CompatibilityError, match="entry and no R2SCAN ground state"):
+                with pytest.raises(CompatibilityError, match="entry and no r2SCAN ground state"):
                     mixing_scheme_no_compat.get_adjustments(entry, ms_gga_2_scan_diff_no_match.state_data)
             elif entry.entry_id == "r2scan-4":
                 # r2scan-4 energy is -7 eV/atom. Needs to be adjusted to -6 eV/atom (3 atoms)
@@ -2373,7 +2373,7 @@ def test_state_all_gga_scan_gs(self, mixing_scheme_no_compat, ms_all_gga_scan_gs
 
         for entry in entries:
             if entry.parameters["run_type"] == "GGA":
-                assert "onto the R2SCAN hull" in entry.energy_adjustments[0].description
+                assert "onto the r2SCAN hull" in entry.energy_adjustments[0].description
                 assert_allclose(pd_mixed.get_e_above_hull(entry), gga_hull_e[entry.entry_id])
             else:
                 assert entry.correction == 0
@@ -2415,7 +2415,7 @@ def test_state_novel_scan_comp(self, mixing_scheme_no_compat, ms_all_gga_scan_gs
 
         for entry in entries:
             if entry.parameters["run_type"] == "GGA":
-                assert "onto the R2SCAN hull" in entry.energy_adjustments[0].description
+                assert "onto the r2SCAN hull" in entry.energy_adjustments[0].description
                 assert_allclose(pd_mixed.get_e_above_hull(entry), gga_hull_e[entry.entry_id])
             else:
                 assert entry.correction == 0