Migrate Pourbaix workflow to pyEQL v1.5.0

.github/workflows/testing-pinned.yaml

@@ -4,6 +4,7 @@ on:
   pull_request:
     branches:
       - main
+      - pourbaix_pyEQL_v1.5
     paths-ignore:
       - CHANGELOG.md
       - AUTHORS.md
@@ -39,7 +40,11 @@ jobs:
         run: |
           python -m pip install --upgrade pip
           pip install -r requirements.txt
-          pip install -e . --no-deps
+          pip install -e ".[testing]"
+
+      - name: Install pourbaix deps
+        if: matrix.python-version != '3.10'
+        run: pip install -e ".[pourbaix]"
 
       - name: Run tests
         run: |

.github/workflows/testing.yaml

@@ -37,6 +37,10 @@ jobs:
           python -m pip install --upgrade pip
           pip install -e ".[testing]"
 
+      - name: Install pourbaix deps
+        if: matrix.python-version != '3.10'
+        run: pip install -e ".[pourbaix]"
+
       - name: List installed requirements
         run: |
           pip freeze

pyproject.toml

@@ -48,6 +48,9 @@ testing = [
     "ruff>0.0.100",
     "tox<4",
     ]
+pourbaix = [
+    "mp-api>=0.45.0",
+    ]
 docs = [
     "sphinx>=3.2.1",
     "sphinx-rtd-theme",
@@ -176,5 +179,5 @@ enable_error_code = ["ignore-without-code", "redundant-expr", "truthy-bool"]
 warn_unreachable = true
 
 [tool.codespell]
-ignore-words-list = "nd,formate,Te,CaCl,CaF,ore"
+ignore-words-list = "nd,formate,Te,CaCl,CaF,ore, teh,hte,hsi"
 skip = "tests/test_files/*,src/pyEQL/database/*"

src/pyEQL/pourbaix/MP2020Compatibility.yaml

@@ -0,0 +1,80 @@
+Name: MP2020
+Corrections:
+  # Energy corrections in eV/atom
+  GGAUMixingCorrections:
+    # Composition-based corrections applied to transition metal oxides
+    # and fluorides to make GGA and GGA+U energies compatible
+    # when compat_type = "Advanced" (default)
+    O:
+      V: -1.7
+      Cr: -1.999
+      Mn: -1.668
+      Fe: -2.256
+      Co: -1.638
+      Ni: -2.541
+      W: -4.438
+      Mo: -3.202
+    F:
+      V: -1.7
+      Cr: -1.999
+      Mn: -1.668
+      Fe: -2.256
+      Co: -1.638
+      Ni: -2.541
+      W: -4.438
+      Mo: -3.202
+  CompositionCorrections:
+    # Composition-based corrections applied to any compound containing
+    # these species as anions
+    oxide: -0.687
+    peroxide: -0.465
+    superoxide: -0.161
+    S: -0.503
+    F: -0.462
+    Cl: -0.614
+    Br: -0.534
+    I: -0.379
+    N: -0.361
+    Se: -0.472
+    Si: 0.071
+    Sb: -0.192
+    Te: -0.422
+    H: -0.179
+    ozonide: 0
+Uncertainties:
+  # Uncertainties corresponding to each energy correction (eV/atom)
+  GGAUMixingCorrections:
+    O:
+      V: 0.0064
+      Cr: 0.0108
+      Mn: 0.0053
+      Fe: 0.0101
+      Co: 0.006
+      Ni: 0.0107
+      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: 0.0253
+      Mo: 0.0089
+  CompositionCorrections:
+    oxide: 0.002
+    peroxide: 0.0172
+    superoxide: 0.0075
+    S: 0.0093
+    F: 0.0026
+    Cl: 0.0018
+    Br: 0.0026
+    I: 0.0055
+    N: 0.0093
+    Se: 0.0341
+    Si: 0.0165
+    Sb: 0.0089
+    Te: 0.0262
+    H: 0.0013
+    ozonide: 0