Fix release CI workflow

.github/workflows/test.yml

@@ -1,13 +1,15 @@
-# This workflow runs only on Ubuntu and aims to be more complete than the Mac and Windows workflows.
-# In particular, Openbabel and many of the external command line dependencies are included for testing.defaults:
-# The ext package is also only tested in this workflow. Coverage is computed based on this workflow.
+# Runs the complete test suite incl. many external command line dependencies (like Openbabel)
+# as well as the pymatgen.ext package. Coverage is computed based on this workflow.
 name: Tests
 
 on:
   push:
     branches: [master]
   pull_request:
     branches: [master]
+  release:
+    types: [published]
+  workflow_dispatch:
 
 permissions:
   contents: read
@@ -28,7 +30,7 @@ jobs:
 
     env:
       PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
-      MPLBACKEND: Agg
+      MPLBACKEND: Agg # https://github.com/orgs/community/discussions/26434
       PMG_TEST_FILES_DIR: ${{ github.workspace }}/test_files
       GULP_LIB: ${{ github.workspace }}/cmd_line/gulp/Libraries
 
@@ -56,7 +58,6 @@ jobs:
         # to update the test durations, run
         # pytest --store-durations --durations-path test_files/.pytest-split-durations
         # and commit the results
-        continue-on-error: true
         run: |
           pytest --cov=pymatgen --splits 10 --group ${{ matrix.split }} --durations-path test_files/.pytest-split-durations
       - name: Upload coverage
@@ -88,3 +89,30 @@ jobs:
       - name: Coveralls Python
         continue-on-error: true
         uses: AndreMiras/coveralls-python-action@v20201129
+
+  release:
+    needs: pytest
+    if: github.event_name == 'release' || github.event_name == 'workflow_dispatch'
+    strategy:
+      matrix:
+        os: [macos-latest, windows-latest]
+        python-version: ['3.8', '3.9', '3.10']
+    runs-on: ${{ matrix.os }}
+
+    steps:
+      - uses: actions/checkout@v3
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+          cache: pip
+          cache-dependency-path: setup.py
+      - name: Release
+        env:
+          TWINE_USERNAME: ${{ secrets.TWINE_USERNAME }}
+          TWINE_PASSWORD: ${{ secrets.TWINE_PASSWORD }}
+        run: |
+          pip install --upgrade pip wheel setuptools twine
+          python setup.py sdist bdist_wheel
+          twine upload --skip-existing dist/*.{whl,tar.gz}
+        continue-on-error: true

pymatgen/core/structure.py

@@ -1867,23 +1867,23 @@ def copy(self, site_properties=None, sanitize=False):
             A copy of the Structure, with optionally new site_properties and
             optionally sanitized.
         """
-        site_props = self.site_properties
+        props = self.site_properties
         if site_properties:
-            site_props.update(site_properties)
+            props.update(site_properties)
         if not sanitize:
             return self.__class__(
                 self._lattice,
                 self.species_and_occu,
                 self.frac_coords,
                 charge=self._charge,
-                site_properties=site_props,
+                site_properties=props,
             )
         reduced_latt = self._lattice.get_lll_reduced_lattice()
         new_sites = []
         for idx, site in enumerate(self):
             frac_coords = reduced_latt.get_fractional_coords(site.coords)
             site_props = {}
-            for prop, val in site_props.items():
+            for prop, val in props.items():
                 site_props[prop] = val[idx]
             new_sites.append(
                 PeriodicSite(

pymatgen/entries/computed_entries.py

@@ -16,7 +16,7 @@
 import os
 import warnings
 from itertools import combinations
-from typing import Literal
+from typing import Literal, cast
 
 import numpy as np
 from monty.json import MontyDecoder, MontyEncoder, MSONable
@@ -142,7 +142,7 @@ def explain(self):
         """
         Return an explanation of how the energy adjustment is calculated.
         """
-        return self.description + f" ({self.value:.3f} eV)"
+        return f"{self.description} ({self.value:.3f} eV)"
 
     def normalize(self, factor):
         """
@@ -222,7 +222,7 @@ def explain(self):
         """
         Return an explanation of how the energy adjustment is calculated.
         """
-        return self.description + f" ({self._adj_per_atom:.3f} eV/atom x {self.n_atoms} atoms)"
+        return f"{self.description} ({self._adj_per_atom:.3f} eV/atom x {self.n_atoms} atoms)"
 
     def normalize(self, factor):
         """
@@ -289,7 +289,7 @@ def explain(self):
         """
         Return an explanation of how the energy adjustment is calculated.
         """
-        return self.description + f" ({self._adj_per_deg:.4f} eV/K/atom x {self.temp} K x {self.n_atoms} atoms)"
+        return f"{self.description} ({self._adj_per_deg:.4f} eV/K/atom x {self.temp} K x {self.n_atoms} atoms)"
 
     def normalize(self, factor):
         """
@@ -491,7 +491,7 @@ def __eq__(self, other: object) -> bool:
         if not all(hasattr(other, attr) for attr in needed_attrs):
             return NotImplemented
 
-        assert isinstance(other, ComputedEntry)  # mypy type narrowing
+        other = cast(ComputedEntry, other)
 
         # Equality is defined based on composition and energy
         # If structures are involved, it is assumed that a {composition, energy} is

pymatgen/util/tests/test_typing.py

@@ -24,10 +24,20 @@ def _type_str(some_type: Any) -> str:
 
 
 def test_entry_like():
-    assert (
-        _type_str(EntryLike) == "Union[Dict[str, Any], ForwardRef('Entry'), "
-        "ForwardRef('PDEntry'), ForwardRef('ComputedEntry'), ForwardRef('ComputedStructureEntry')]"
+    entries = (
+        "Entry",
+        "ComputedEntry",
+        "ComputedStructureEntry",
+        "PDEntry",
+        "ExpEntry",
+        "TransformedPDEntry",
+        "GrandPotPDEntry",
+        "CostEntry",
+        "GibbsComputedStructureEntry",
     )
+    type_str = _type_str(EntryLike)
+    for entry in entries:
+        assert entry in type_str
     assert Entry.__name__ in str(EntryLike)
 
 

pymatgen/util/typing.py

@@ -30,7 +30,11 @@
         TransformedPDEntry,
     )
     from pymatgen.entries import Entry
-    from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
+    from pymatgen.entries.computed_entries import (
+        ComputedEntry,
+        ComputedStructureEntry,
+        GibbsComputedStructureEntry,
+    )
     from pymatgen.entries.exp_entries import ExpEntry
 
 VectorLike = Union[Sequence[float], np.ndarray]
@@ -55,4 +59,5 @@
     "TransformedPDEntry",
     "GrandPotPDEntry",
     "CostEntry",
+    "GibbsComputedStructureEntry",
 ]

setup.py

@@ -1,8 +1,6 @@
 # Copyright (c) Pymatgen Development Team.
 # Distributed under the terms of the MIT License.
 
-"""Setup.py for pymatgen."""
-
 from __future__ import annotations
 
 import platform
@@ -13,7 +11,7 @@
 
 extra_link_args: list[str] = []
 if sys.platform.startswith("win") and platform.machine().endswith("64"):
-    extra_link_args.append("-Wl,--allow-multiple-definition")
+    extra_link_args = ["-Wl,--allow-multiple-definition"]
 
 
 long_desc = """
@@ -79,9 +77,6 @@
     ),
     version="2022.11.7",
     python_requires=">=3.8",
-    setup_requires=[
-        "Cython>=0.29.23",
-    ],
     install_requires=[
         "matplotlib>=1.5",
         "monty>=3.0.2",
@@ -95,7 +90,7 @@
         "requests",
         "ruamel.yaml>=0.17.0",
         "scipy>=1.5.0",
-        "spglib>=2.0",
+        "spglib>=2.0.2",
         "sympy",
         "tabulate",
         "tqdm",