test CI prefix pip commands with python -m

to fix windows error C:\hostedtoolcache\windows\Python\3.10.8\x64\python.exe: No module named twine

Author: janosh

.github/workflows/test.yml

@@ -51,9 +51,9 @@ jobs:
           done
       - name: Install dependencies
         run: |
-          pip install --upgrade pip wheel
-          pip install m3gnet
-          pip install -e '.[dev,optional]'
+          python -m pip install --upgrade pip wheel
+          python -m pip install m3gnet
+          python -m pip install -e '.[dev,optional]'
       - name: pytest split ${{ matrix.split }}
         # to update the test durations, run
         # pytest --store-durations --durations-path test_files/.pytest-split-durations
@@ -76,7 +76,7 @@ jobs:
         with:
           python-version: '3.10'
       - name: Install Coverage
-        run: pip install coverage
+        run: python -m pip install coverage
       - name: Download coverage artifacts
         continue-on-error: true
         uses: actions/download-artifact@v3
@@ -112,7 +112,7 @@ jobs:
           TWINE_USERNAME: ${{ secrets.TWINE_USERNAME }}
           TWINE_PASSWORD: ${{ secrets.TWINE_PASSWORD }}
         run: |
-          pip install --upgrade pip wheel setuptools twine
-          pip install numpy Cython  # needed to get location of numpy header files in setup.py
+          python -m pip install --upgrade pip wheel setuptools twine
+          python -m pip install numpy Cython  # needed to get location of numpy header files in setup.py
           python setup.py sdist bdist_wheel
           python -m twine upload --skip-existing dist/*.whl dist/*.tar.gz

pymatgen/entries/compatibility.py

@@ -347,22 +347,22 @@ def get_correction(self, entry) -> ufloat:
 
         comp = entry.composition
         rform = comp.reduced_formula
-        cpdenergies = self.cpd_energies
+        cpd_energies = self.cpd_energies
 
         # only correct GGA or GGA+U entries
         if entry.parameters.get("run_type", None) not in ["GGA", "GGA+U"]:
             return ufloat(0.0, 0.0)
 
         correction = ufloat(0.0, 0.0)
 
-        if rform in cpdenergies:
+        if rform in cpd_energies:
             if rform in ["H2", "H2O"]:
-                corr = cpdenergies[rform] * comp.num_atoms - entry.uncorrected_energy - entry.correction
+                corr = cpd_energies[rform] * comp.num_atoms - entry.uncorrected_energy - entry.correction
                 err = self.cpd_errors[rform] * comp.num_atoms
 
                 correction += ufloat(corr, err)
             else:
-                corr = cpdenergies[rform] * comp.num_atoms
+                corr = cpd_energies[rform] * comp.num_atoms
                 err = self.cpd_errors[rform] * comp.num_atoms
 
                 correction += ufloat(corr, err)
@@ -491,17 +491,17 @@ def get_correction(self, entry) -> ufloat:
         if entry.parameters.get("run_type", None) not in ["GGA", "GGA+U"]:
             return ufloat(0.0, 0.0)
 
-        ucorr = self.u_corrections.get(most_electroneg, {})
-        usettings = self.u_settings.get(most_electroneg, {})
-        uerrors = self.u_errors.get(most_electroneg, defaultdict(float))
+        u_corr = self.u_corrections.get(most_electroneg, {})
+        u_settings = self.u_settings.get(most_electroneg, {})
+        u_errors = self.u_errors.get(most_electroneg, defaultdict(float))
 
         for el in comp.elements:
             sym = el.symbol
             # Check for bad U values
-            if calc_u.get(sym, 0) != usettings.get(sym, 0):
+            if calc_u.get(sym, 0) != u_settings.get(sym, 0):
                 raise CompatibilityError(f"Invalid U value of {calc_u.get(sym, 0)} on {sym}")
-            if sym in ucorr:
-                correction += ufloat(ucorr[sym], uerrors[sym]) * comp[el]
+            if sym in u_corr:
+                correction += ufloat(u_corr[sym], u_errors[sym]) * comp[el]
 
         return correction
 
@@ -670,14 +670,7 @@ def get_adjustments(self, entry: AnyComputedEntry) -> list[EnergyAdjustment]:
                 uncertainty = np.nan
             else:
                 uncertainty = uncertainties[k]
-            adjustment_list.append(
-                ConstantEnergyAdjustment(
-                    v,
-                    uncertainty=uncertainty,
-                    name=k,
-                    cls=self.as_dict(),
-                )
-            )
+            adjustment_list.append(ConstantEnergyAdjustment(v, uncertainty=uncertainty, name=k, cls=self.as_dict()))
 
         return adjustment_list
 

pymatgen/entries/entry_tools.py

@@ -39,17 +39,7 @@ def _get_host(structure, species_to_remove):
 
 
 def _perform_grouping(args):
-    (
-        entries_json,
-        hosts_json,
-        ltol,
-        stol,
-        angle_tol,
-        primitive_cell,
-        scale,
-        comparator,
-        groups,
-    ) = args
+    entries_json, hosts_json, ltol, stol, angle_tol, primitive_cell, scale, comparator, groups = args
 
     entries = json.loads(entries_json, cls=MontyDecoder)
     hosts = json.loads(hosts_json, cls=MontyDecoder)