python implementation

.github/workflows/ci.yml

@@ -0,0 +1,31 @@
+name: CI
+
+on:
+  push:
+    branches: [master]
+  pull_request:
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Install package
+        run: pip install -e ".[dev]"
+      - name: Run fast tests (units, VV equivalence, ideal-gas limit, energy conservation)
+        run: pytest tests/ --ignore=tests/test_vs_c_oracle.py -v
+
+  test-vs-oracle:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Install package
+        run: pip install -e ".[dev]"
+      - name: Build C oracle and run oracle-agreement tests
+        run: pytest tests/test_vs_c_oracle.py -v

.github/workflows/release.yml

@@ -0,0 +1,72 @@
+name: Publish to PyPI
+
+# Builds the pure-Python wheel/sdist and publishes via PyPI Trusted Publishing
+# (OIDC) -- no long-lived API token is stored in this repo. Publishing itself
+# is authorized by whoever configures the "noblegasmd" trusted publisher on
+# PyPI/TestPyPI to point at this repo + workflow; this workflow cannot publish
+# until that's done.
+#
+# Trigger: push a tag matching v*.*.* (e.g. v0.1.0) to publish to PyPI, or run
+# manually via workflow_dispatch with target=testpypi for a TestPyPI dry run.
+
+on:
+  push:
+    tags:
+      - "v*.*.*"
+  workflow_dispatch:
+    inputs:
+      target:
+        description: "Where to publish"
+        required: true
+        default: "testpypi"
+        type: choice
+        options:
+          - testpypi
+          - pypi
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.12"
+      - name: Build sdist and wheel
+        run: |
+          python -m pip install --upgrade build
+          python -m build
+      - uses: actions/upload-artifact@v4
+        with:
+          name: dist
+          path: dist/
+
+  publish-testpypi:
+    needs: build
+    if: github.event_name == 'workflow_dispatch' && inputs.target == 'testpypi'
+    runs-on: ubuntu-latest
+    environment: testpypi
+    permissions:
+      id-token: write  # required for OIDC trusted publishing
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          repository-url: https://test.pypi.org/legacy/
+
+  publish-pypi:
+    needs: build
+    if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && inputs.target == 'pypi')
+    runs-on: ubuntu-latest
+    environment: pypi
+    permissions:
+      id-token: write  # required for OIDC trusted publishing
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          name: dist
+          path: dist/
+      - uses: pypa/gh-action-pypi-publish@release/v1

.gitignore

@@ -1 +1,13 @@
 MD.exe
+*.egg-info/
+dist/
+build/
+__pycache__/
+*.pyc
+.pytest_cache/
+.ipynb_checkpoints/
+tests/oracle/MD_oracle.exe
+tests/oracle/*_traj.xyz
+tests/oracle/*_output.txt
+tests/oracle/*_average.txt
+.venv/