update correction values

materialsproject · Apr 30, 2021 · c038804 · c038804
1 parent cb9854d
commit c038804
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Showing 4 changed files with 27 additions and 27 deletions.
diff --git a/pymatgen/entries/MP2020Compatibility.yaml b/pymatgen/entries/MP2020Compatibility.yaml
@@ -12,7 +12,7 @@ Corrections:
       Fe: -2.256
       Co: -1.638
       Ni: -2.541
-      W: -4.437
+      W: -4.438
       Mo: -3.202
     F:
       V: -1.7
@@ -21,24 +21,24 @@ Corrections:
       Fe: -2.256
       Co: -1.638
       Ni: -2.541
-      W: -4.437
+      W: -4.438
       Mo: -3.202
   CompositionCorrections:
     # Composition-based corrections applied to any compound containing
     # these species as anions
-    oxide: -0.688
-    peroxide: -0.466
+    oxide: -0.687
+    peroxide: -0.465
     superoxide: -0.161
-    S: -0.504
+    S: -0.503
     F: -0.462
     Cl: -0.614
-    Br: -0.535
+    Br: -0.534
     I: -0.379
-    N: -0.359
+    N: -0.361
     Se: -0.472
-    Si: 0.072
+    Si: 0.071
     Sb: -0.192
-    Te: -0.42
+    Te: -0.422
     H: -0.179
     ozonide: 0
 Uncertainties:
@@ -51,30 +51,30 @@ Uncertainties:
       Fe: 0.0101
       Co: 0.006
       Ni: 0.0107
-      W: 0.0254
-      Mo: 0.009
+      W: 0.0253
+      Mo: 0.0089
     F:
       V: 0.0064
       Cr: 0.0108
       Mn: 0.0053
       Fe: 0.0101
       Co: 0.006
       Ni: 0.0107
-      W: 0.0254
-      Mo: 0.009
+      W: 0.0253
+      Mo: 0.0089
   CompositionCorrections:
     oxide: 0.002
-    peroxide: 0.0174
+    peroxide: 0.0172
     superoxide: 0.0075
-    S: 0.0094
-    F: 0.0027
+    S: 0.0093
+    F: 0.0026
     Cl: 0.0018
     Br: 0.0026
     I: 0.0055
-    N: 0.0094
+    N: 0.0093
     Se: 0.0341
     Si: 0.0165
     Sb: 0.0089
-    Te: 0.0264
+    Te: 0.0262
     H: 0.0013
     ozonide: 0
diff --git a/pymatgen/entries/calc_compounds.json.gz b/pymatgen/entries/calc_compounds.json.gz
diff --git a/pymatgen/entries/exp_compounds.json.gz b/pymatgen/entries/exp_compounds.json.gz
diff --git a/pymatgen/entries/tests/test_compatibility.py b/pymatgen/entries/tests/test_compatibility.py
@@ -683,7 +683,7 @@ def test_process_entry(self):
 
     def test_correction_values(self):
         # test_corrections
-        self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction, -2.256 * 2 - 0.688 * 3)
+        self.assertAlmostEqual(self.compat.process_entry(self.entry1).correction, -2.256 * 2 - 0.687 * 3)
 
         entry = ComputedEntry(
             "FeF3",
@@ -710,7 +710,7 @@ def test_correction_values(self):
         # Check actual correction
         self.assertAlmostEqual(self.compat.process_entry(entry).correction, -0.462 * 3 + -2.256)
 
-        self.assertAlmostEqual(self.compat.process_entry(self.entry_sulfide).correction, -0.504)
+        self.assertAlmostEqual(self.compat.process_entry(self.entry_sulfide).correction, -0.503)
 
     def test_oxdiation_by_electronegativity(self):
         # make sure anion corrections are only applied when the element has
@@ -768,10 +768,10 @@ def test_oxdiation_by_electronegativity(self):
         )
 
         # CaSi; only correction should be Si
-        self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.072 * 2)
+        self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.071 * 2)
 
         # SiO2; only corrections should be oxide
-        self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.688 * 4)
+        self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.687 * 4)
 
     def test_oxdiation(self):
         # make sure anion corrections are only applied when the element has
@@ -835,10 +835,10 @@ def test_oxdiation(self):
         )
 
         # CaSi; only correction should be Si
-        self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.072 * 2)
+        self.assertAlmostEqual(self.compat.process_entry(entry1).correction, 0.071 * 2)
 
         # SiO2; only corrections should be oxide
-        self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.688 * 4)
+        self.assertAlmostEqual(self.compat.process_entry(entry2).correction, -0.687 * 4)
 
     def test_U_values(self):
         # Wrong U value
@@ -1045,7 +1045,7 @@ def test_energy_adjustments(self):
                 self.assertAlmostEqual(ea.value, -1.638 * 2)
                 self.assertAlmostEqual(ea.uncertainty, 0.006 * 2)
             elif ea.name == "MP2020 anion correction (oxide)":
-                self.assertAlmostEqual(ea.value, -0.688 * 8)
+                self.assertAlmostEqual(ea.value, -0.687 * 8)
                 self.assertAlmostEqual(ea.uncertainty, 0.002 * 8)
 
         entry.parameters["is_hubbard"] = False
@@ -2237,12 +2237,12 @@ def test_errors(self):
         )
 
         entry_sulfide_corrected = self.compat.process_entry(self.entry_sulfide)
-        self.assertAlmostEqual(entry_sulfide_corrected.correction_uncertainty, 0.0094)
+        self.assertAlmostEqual(entry_sulfide_corrected.correction_uncertainty, 0.0093)
 
         entry_fluoride_corrected = self.compat.process_entry(self.entry_fluoride)
         self.assertAlmostEqual(
             entry_fluoride_corrected.correction_uncertainty,
-            sqrt((3 * 0.0027) ** 2 + 0.0101 ** 2),
+            sqrt((3 * 0.0026) ** 2 + 0.0101 ** 2),
         )
 
         entry_hydride_corrected = self.compat.process_entry(self.entry_hydride)