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DanPorterDanPorter
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Version 3.3.2
Updated pyproject.toml Added github workflows.
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‎.github/workflows/pypi-publish.yml‎

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

‎.github/workflows/tests.yml‎

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

‎Examples/README.md‎

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|-------------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
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| example_build_crystal.py | Build your very own crystal structure, using lattice parameters and atomic coordinates |
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| 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 |
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| example_cell_basis.py | Select different cell basis options, requires Dans_Diffraction >V3.3 |
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| example_cell_sliders.py | Plot different cell basis options, requires Dans_Diffraction >V3.3 |
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| 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 |
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| example_complex_neutron_scattering.py | Calculate neutron scattering from isotopes using complex neutron scattering lengths |
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| example_crysalispro_cuts.py | Example Read recirpocal space cuts from CrysAlisPro |
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| 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 |
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| 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

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

‎setup.py‎

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

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