pypi

.github/workflows/ci-python.yaml

@@ -30,13 +30,13 @@ jobs:
         uses: PyO3/maturin-action@v1
         with:
           target: ${{ matrix.target }}
-          args: --release --out dist --manifest-path moyo_py/Cargo.toml
+          args: --release --out dist --manifest-path moyopy/Cargo.toml
           sccache: 'true'
           manylinux: auto
       - name: Upload wheels
         uses: actions/upload-artifact@v4
         with:
-          name: linux-${{ matrix.target }}-wheels
+          name: pypi-linux-${{ matrix.target }}
           path: dist
       - name: pytest
         if: ${{ startsWith(matrix.target, 'x86_64') }}
@@ -45,7 +45,7 @@ jobs:
           set -e
           pip install moyo --find-links dist --force-reinstall
           pip install pytest
-          cd moyo_py && pytest -v
+          cd moyopy && pytest -v
       - name: pytest
         if: ${{ !startsWith(matrix.target, 'x86') && matrix.target != 'ppc64' }}
         uses: uraimo/[email protected]
@@ -60,7 +60,7 @@ jobs:
           run: |
             set -e
             pip3 install moyo --find-links dist --force-reinstall
-            cd moyo_py && pytest -v
+            cd moyopy && pytest -v
 
   windows:
     runs-on: windows-latest
@@ -77,12 +77,12 @@ jobs:
         uses: PyO3/maturin-action@v1
         with:
           target: ${{ matrix.target }}
-          args: --release --out dist --manifest-path moyo_py/Cargo.toml
+          args: --release --out dist --manifest-path moyopy/Cargo.toml
           sccache: 'true'
       - name: Upload wheels
         uses: actions/upload-artifact@v4
         with:
-          name: windows-${{ matrix.target }}-wheels
+          name: pypi-windows-${{ matrix.target }}
           path: dist
       - name: pytest
         if: ${{ !startsWith(matrix.target, 'aarch64') }}
@@ -91,7 +91,7 @@ jobs:
           set -e
           pip install moyo --find-links dist --force-reinstall
           pip install pytest
-          cd moyo_py && pytest -v
+          cd moyopy && pytest -v
 
   macos:
     runs-on: macos-latest
@@ -107,12 +107,12 @@ jobs:
         uses: PyO3/maturin-action@v1
         with:
           target: ${{ matrix.target }}
-          args: --release --out dist --manifest-path moyo_py/Cargo.toml
+          args: --release --out dist --manifest-path moyopy/Cargo.toml
           sccache: 'true'
       - name: Upload wheels
         uses: actions/upload-artifact@v4
         with:
-          name: macos-${{ matrix.target }}-wheels
+          name: pypi-macos-${{ matrix.target }}
           path: dist
       - name: pytest
         if: ${{ !startsWith(matrix.target, 'aarch64') }}
@@ -121,7 +121,7 @@ jobs:
           set -e
           pip install moyo --find-links dist --force-reinstall
           pip install pytest
-          cd moyo_py && pytest -v
+          cd moyopy && pytest -v
 
   sdist:
     runs-on: ubuntu-latest
@@ -131,26 +131,27 @@ jobs:
         uses: PyO3/maturin-action@v1
         with:
           command: sdist
-          args: --out dist --manifest-path moyo_py/Cargo.toml
+          args: --out dist --manifest-path moyopy/Cargo.toml
       - name: Upload sdist
         uses: actions/upload-artifact@v4
         with:
-          name: wheels
+          name: pypi-sdist
           path: dist
 
-  # release:
-  #   name: Release
-  #   runs-on: ubuntu-latest
-  #   if: "startsWith(github.ref, 'refs/tags/')"
-  #   needs: [linux, windows, macos, sdist]
-  #   steps:
-  #     - uses: actions/download-artifact@v3
-  #       with:
-  #         name: wheels
-  #     - name: Publish to PyPI
-  #       uses: PyO3/maturin-action@v1
-  #       env:
-  #         MATURIN_PYPI_TOKEN: ${{ secrets.PYPI_API_TOKEN }}
-  #       with:
-  #         command: upload
-  #         args: --non-interactive --skip-existing *
+  release:
+    name: Release
+    runs-on: ubuntu-latest
+    if: "startsWith(github.ref, 'refs/tags/')"
+    needs: [linux, windows, macos, sdist]
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          pattern: pypi-*
+          merge-multiple: true
+          path: dist
+      - name: Publish package to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository_url: https://test.pypi.org/legacy/
+      - name: Publish package to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

.pre-commit-config.yaml

@@ -52,7 +52,7 @@ repos:
     rev: v0.1.13
     hooks:
       - id: ruff-format
-        args: ["--config", "moyo_py/pyproject.toml"]
+        args: ["--config", "moyopy/pyproject.toml"]
       - id: ruff
-        args: [ "--fix", "--show-fixes", "--config", "moyo_py/pyproject.toml"]
+        args: [ "--fix", "--show-fixes", "--config", "moyopy/pyproject.toml"]
         types_or: [python, pyi]

Cargo.toml

@@ -2,7 +2,7 @@
 
 members = [
     "moyo",
-    "moyo_py",
+    "moyopy",
 ]
 
 resolver = "2"

justfile

@@ -5,17 +5,17 @@ default:
     just --list
 
 build-python:
-    maturin develop --release --manifest-path moyo_py/Cargo.toml
+    maturin develop --release --manifest-path moyopy/Cargo.toml
 
 install-python:
-    maturin develop --release --manifest-path moyo_py/Cargo.toml
-    pip install -e "moyo_py[dev]"
+    maturin develop --release --manifest-path moyopy/Cargo.toml
+    pip install -e "moyopy[dev]"
 
 test-python:
-    pytest -v moyo_py/python/tests
+    pytest -v moyopy/python/tests
 
 pre-commit:
     pre-commit run --all-files
 
 clean:
-    rm moyo_py/python/moyo/*.so
+    rm moyopy/python/moyo/*.so

moyo_py/Cargo.toml → moyopy/Cargo.toml

@@ -1,5 +1,5 @@
 [package]
-name = "moyo_py"
+name = "moyopy"
 authors.workspace = true
 description.workspace = true
 edition.workspace = true
@@ -9,7 +9,7 @@ version.workspace = true
 
 # See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
 [lib]
-name = "moyo_py"
+name = "moyopy"
 crate-type = ["cdylib"]
 
 [dependencies]

moyo_py/pyproject.toml → moyopy/pyproject.toml

@@ -3,10 +3,13 @@ requires = ["maturin>=1,<2"]
 build-backend = "maturin"
 
 [project]
-name = "moyo"
+name = "moyopy"
 requires-python = ">=3.8"
 description = "Python binding of Moyo"
 license-files = { paths = ["LICENSE-MIT", "LICENSE-APACHE"] }
+dynamic = [
+    'version',
+]
 
 [project.optional-dependencies]
 dev = [
@@ -15,7 +18,7 @@ dev = [
 
 [tool.maturin]
 python-source = "python"
-module-name = "moyo._moyo"
+module-name = "moyopy._moyo"
 # "extension-module" tells pyo3 we want to build an extension module (skips linking against libpython.so)
 features = ["pyo3/extension-module"]
 

moyopy/python/moyopy/__init__.py

@@ -0,0 +1 @@
+from ._moyo import *  # noqa: F403

moyo_py/python/tests/conftest.py → moyopy/python/tests/conftest.py

@@ -2,11 +2,11 @@
 
 import pytest
 
-import moyo
+import moyopy
 
 
 @pytest.fixture
-def wurtzite() -> moyo.Cell:
+def wurtzite() -> moyopy.Cell:
     # https://next-gen.materialsproject.org/materials/mp-560588
     a = 3.81
     c = 6.24
@@ -27,5 +27,5 @@ def wurtzite() -> moyo.Cell:
     ]
     numbers = [0, 0, 1, 1]
 
-    cell = moyo.Cell(basis, positions, numbers)
+    cell = moyopy.Cell(basis, positions, numbers)
     return cell

moyopy/python/tests/test_moyo_dataset.py

@@ -0,0 +1,7 @@
+import moyopy
+
+
+def test_moyo_dataset(wurtzite: moyopy.Cell):
+    dataset = moyopy.MoyoDataset(wurtzite)
+    assert dataset.number == 186
+    assert dataset.hall_number == 480

moyo_py/src/lib.rs → moyopy/src/lib.rs

@@ -1,5 +1,6 @@
 use base::PyOperations;
 use pyo3::prelude::*;
+use std::sync::OnceLock;
 
 mod base;
 mod data;
@@ -118,9 +119,26 @@ impl PyMoyoDataset {
     }
 }
 
+// https://github.com/pydantic/pydantic-core/blob/main/src/lib.rs
+pub fn moyo_version() -> &'static str {
+    static MOYO_VERSION: OnceLock<String> = OnceLock::new();
+
+    MOYO_VERSION.get_or_init(|| {
+        let version = env!("CARGO_PKG_VERSION");
+        // cargo uses "1.0-alpha1" etc. while python uses "1.0.0a1", this is not full compatibility,
+        // but it's good enough for now
+        // see https://docs.rs/semver/1.0.9/semver/struct.Version.html#method.parse for rust spec
+        // see https://peps.python.org/pep-0440/ for python spec
+        // it seems the dot after "alpha/beta" e.g. "-alpha.1" is not necessary, hence why this works
+        version.replace("-alpha", "a").replace("-beta", "b")
+    })
+}
+
 /// A Python module implemented in Rust.
 #[pymodule]
 fn _moyo(_py: Python, m: &PyModule) -> PyResult<()> {
+    m.add("__version__", moyo_version())?;
+
     // lib
     m.add_class::<PyMoyoDataset>()?;