v2024.9.10

materialsproject · Sep 10, 2024 · 6012a68 · 6012a68
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commit 6012a68
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Showing 3 changed files with 15 additions and 14 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -37,7 +37,7 @@ jobs:
           - os: windows-latest
             python: "3.10"
             resolution: highest
-            extras: ci,optional,numpy1  # Test NP1 on Windows (quite buggy ATM)
+            extras: ci,optional,numpy-v1 # Test NP1 on Windows (quite buggy ATM)
           - os: ubuntu-latest
             python: ">3.10"
             resolution: lowest-direct

diff --git a/pyproject.toml b/pyproject.toml
@@ -78,7 +78,7 @@ dependencies = [
     # https://numpy.org/devdocs/dev/depending_on_numpy.html#runtime-dependency-version-ranges
     "numpy>=1.25.0,<3",
 ]
-version = "2024.8.9"
+version = "2024.9.10"
 
 [project.urls]
 Homepage = "https://pymatgen.org"
@@ -97,7 +97,7 @@ abinit = ["netcdf4>=1.7.1"]
 mlp = ["chgnet>=0.3.8", "matgl>=1.1.3"]
 electronic_structure = ["fdint>=2.0.2"]
 ci = ["pytest-cov>=4", "pytest-split>=0.8", "pytest>=8"]
-docs = ["invoke", "sphinx", "sphinx_rtd_theme", "sphinx_markdown_builder"]
+docs = ["invoke", "sphinx", "sphinx_markdown_builder", "sphinx_rtd_theme"]
 optional = [
     "ase>=3.23.0",
     "beautifulsoup4",
@@ -117,12 +117,12 @@ optional = [
     "seekpath>=2.0.1",
     # tblite only support Python 3.12+ through conda-forge
     # https://github.com/tblite/tblite/issues/175
-    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
     "hiphive>=1.3.1",
     "openbabel-wheel>=3.1.1.20",
+    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
 ]
 numba = ["numba>=0.55"]
-numpy1 = ["numpy>=1.25.0,<2"]  # Test NP1 on Windows (quite buggy ATM)
+numpy-v1 = ["numpy>=1.25.0,<2"] # Test NP1 on Windows (quite buggy ATM)
 
 [project.scripts]
 pmg = "pymatgen.cli.pmg:main"
@@ -244,14 +244,14 @@ isort.known-first-party = ["pymatgen"]
 docstring-code-format = true
 
 [tool.ruff.lint.per-file-ignores]
-"__init__.py" = ["F401"]  # unused-import
+"__init__.py" = ["F401"] # unused-import
 "tests/**" = [
-    "ANN201",   # missing-return-type-undocumented-public-function
-    "D",        # pydocstyle
-    "PLR0124",  # comparison-with-itself
-    "PLR2004",  # magic-value-comparison
-    "PLR6301",  # no-self-use
-    "S101",     # Use of "assert"
+    "ANN201",  # missing-return-type-undocumented-public-function
+    "D",       # pydocstyle
+    "PLR0124", # comparison-with-itself
+    "PLR2004", # magic-value-comparison
+    "PLR6301", # no-self-use
+    "S101",    # Use of "assert"
 ]
 "src/pymatgen/analysis/*" = ["D"]
 "src/pymatgen/io/*" = ["D"]

diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py
@@ -275,7 +275,7 @@ def __post_init__(self) -> None:
         if self.user_potcar_functional != self._config_dict.get("POTCAR_FUNCTIONAL", "PBE"):
             warnings.warn(
                 "Overriding the POTCAR functional is generally not recommended "
-                " as it significantly affect the results of calculations and "
+                " as it significantly affects the results of calculations and "
                 "compatibility with other calculations done with the same "
                 "input set. Note that some POTCAR symbols specified in "
                 "the configuration file may not be available in the selected "
@@ -286,7 +286,7 @@ def __post_init__(self) -> None:
         if self.user_potcar_settings:
             warnings.warn(
                 "Overriding POTCARs is generally not recommended as it "
-                "significantly affect the results of calculations and "
+                "significantly affects the results of calculations and "
                 "compatibility with other calculations done with the same "
                 "input set. In many instances, it is better to write a "
                 "subclass of a desired input set and override the POTCAR in "
@@ -299,6 +299,7 @@ def __post_init__(self) -> None:
         if not isinstance(self.structure, Structure):
             self._structure: Structure | None = None
         else:
+            # TODO is this needed? should it be self._structure = self.structure (needs explanation either way)
             self.structure = self.structure
 
         if isinstance(self.prev_incar, Path | str):