Version 3.3.2

Updated pyproject.toml

Added github workflows.

.github/workflows/pypi-publish.yml

@@ -0,0 +1,42 @@
+name: Code CI
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  dist:
+    runs-on: "ubuntu-latest"
+
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Build sdist and wheel
+        run: pipx run build
+
+      - name: Upload sdist and wheel as artifacts
+        uses: actions/upload-artifact@v3
+        with:
+          name: dist
+          path: dist
+
+  pypi:
+    # upload to PyPI and make a release on every tag
+    if: github.ref_type == 'tag'
+    needs: [dist]
+
+    runs-on: ubuntu-latest
+    permissions:
+      # this permission is mandatory for trusted publishing To PyPI
+      id-token: write
+    # Specify the GitHub Environment to publish to
+    environment: release
+
+    steps:
+      # download sdist and wheel from dist job
+      - uses: actions/download-artifact@v3
+
+      # publish to PyPI using trusted publishing
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/tests.yml

@@ -0,0 +1,37 @@
+name: Run Tests
+
+on:
+  push:
+  pull_request:
+
+jobs:
+  build:
+    # Deduplicate jobs from pull requests and branch pushes within the same repo.
+    if: github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name != github.repository
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.11"]
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Upgrade pip
+        run: python -m pip install --upgrade pip
+
+      - name: Install dependencies
+        run: python -m pip install .
+
+      - name: Install pytest
+        run: python -m pip install pytest
+
+      - name: Dans_Diffraction Version
+        run: python -c "import Dans_Diffraction; print(Dans_Diffraction.module_info())"
+
+      - name: Run tests
+        run: python -m pytest

Examples/README.md

@@ -23,7 +23,10 @@ $ ipython -i --matplotlib tk ./example_plot_powder.py
 |-------------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
 | example_build_crystal.py                  | Build your very own crystal structure, using lattice parameters and atomic coordinates                                                                                                                                                                                                                                                                                                                              |
 | example_calculate_intensities.py          | Calculate list of reflections using different methods Makes use of the new scattering functionality in Dans_Diffraction 2.0.0+  Requires Dans_Diffraction version >2.0.0                                                                                                                                                                                                                                            |
+| example_cell_basis.py                     | Select different cell basis options, requires Dans_Diffraction >V3.3                                                                                                                                                                                                                                                                                                                                                |
+| example_cell_sliders.py                   | Plot different cell basis options, requires Dans_Diffraction >V3.3                                                                                                                                                                                                                                                                                                                                                  |
 | example_coherent_diffraction.py           | Simulate coherent diffraction by creating a large crystallite of many unit cells. Use one of two methods to define a random crystallite shape:   1. random distribution of cells around a central point - cells are not always neighboring but creates a nice ellipsoid   2. random walk of cells - each cell has a direct neighbor but the shapes can be very odd  Requires Dans_Diffraction version >2.0.0        |
+| example_complex_neutron_scattering.py     | Calculate neutron scattering from isotopes using complex neutron scattering lengths                                                                                                                                                                                                                                                                                                                                 |
 | example_crysalispro_cuts.py               | Example Read recirpocal space cuts from CrysAlisPro                                                                                                                                                                                                                                                                                                                                                                 |
 | example_crystal_orientation.py            | Set and change the orientation of the crystal Makes use of the new orientation functionality in Dans_Diffraction 2.1.0+  Requires Dans_Diffraction version >2.1.0                                                                                                                                                                                                                                                   |
 | example_cxro.py                           | Simulate the functionality of the CXRO website: https://henke.lbl.gov/optical_constants/ Use formulas from: B.L. Henke, E.M. Gullikson, and J.C. Davis, X-ray interactions: photoabsorption, scattering, transmission, and reflection at E=50-30000 eV, Z=1-92, Atomic Data and Nuclear Data Tables 54 no.2, 181-342 (July 1993).                                                                                   |

pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-requires = ["setuptools >= 61.0", "wheel", "numpy", "matplotlib"]
+requires = ["setuptools >= 61.0", "wheel", "pytest", "numpy", "matplotlib"]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "Dans_Diffraction"
-version = "3.3.0"
+dynamic = ['version']
 dependencies = [
   "numpy",
   "matplotlib",
@@ -44,3 +44,6 @@ dansdiffraction = "Dans_Diffraction:start_gui"
 
 [project.gui-scripts]
 dansdiffraction = "Dans_Diffraction:start_gui"
+
+[tool.setuptools.dynamic]
+version = {attr = "Dans_Diffraction.__version__"}

setup.py

@@ -9,7 +9,7 @@ def readme():
 setup(
     name='Dans_Diffraction',
     packages=['Dans_Diffraction', 'Dans_Diffraction.tkgui'],
-    version='3.2.1',
+    version='3.3.2',
     description='Generate diffracted intensities from crystals',
     long_description_content_type='text/markdown',
     long_description=readme(),