easydiffraction 0.1.2__tar.gz

easydiffraction-0.1.2/.github/dependabot.yml

@@ -0,0 +1,10 @@
+version: 2
+updates:
+- package-ecosystem: pip
+  directory: /
+  schedule:
+    interval: daily
+  open-pull-requests-limit: 10
+  target-branch: develop
+  labels:
+  - dependencies

easydiffraction-0.1.2/.github/release-drafter.yml

@@ -0,0 +1,32 @@
+# https://github.com/marketplace/actions/release-drafter
+name-template: v$NEXT_PATCH_VERSION 🌈
+tag-template: v$NEXT_PATCH_VERSION
+categories:
+- title: 🚀 Features
+  labels:
+  - feature
+  - enhancement
+- title: 🐛 Bug Fixes
+  labels:
+  - fix
+  - bugfix
+  - bug
+- title: 🧰 Maintenance
+  labels:
+  - chore
+  - documentation
+change-template: '- $TITLE @$AUTHOR (#$NUMBER)'
+version-resolver:
+  major:
+    labels:
+    - major
+  minor:
+    labels:
+    - minor
+  patch:
+    labels:
+    - patch
+  default: patch
+template: |
+  ## Changes
+  $CHANGES

easydiffraction-0.1.2/.github/workflows/delete-old-runs.yml

@@ -0,0 +1,72 @@
+# This workflow will delete old workflow runs based on the input parameters.
+# https://github.com/Mattraks/delete-workflow-runs
+
+name: Delete old workflow runs
+
+on:
+  # Run monthly, at 00:00 on the 1st day of month.
+  schedule:
+    - cron: '0 0 1 * *'
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+    inputs:
+      days:
+        description: 'Number of days.'
+        required: true
+        default: 30
+      minimum_runs:
+        description: 'The minimum runs to keep for each workflow.'
+        required: true
+        default: 6
+      delete_workflow_pattern:
+        description: 'The name or filename of the workflow. if not set then it will target all workflows.'
+        required: false
+      delete_workflow_by_state_pattern:
+        description: 'Remove workflow by state: active, deleted, disabled_fork, disabled_inactivity, disabled_manually'
+        required: true
+        default: "All"
+        type: choice
+        options:
+          - "All"
+          - active
+          - deleted
+          - disabled_inactivity
+          - disabled_manually
+      delete_run_by_conclusion_pattern:
+        description: 'Remove workflow by conclusion: action_required, cancelled, failure, skipped, success'
+        required: true
+        default: "All"
+        type: choice
+        options:
+          - "All"
+          - action_required
+          - cancelled
+          - failure
+          - skipped
+          - success
+      dry_run:
+        description: 'Only log actions, do not perform any delete operations.'
+        required: false
+
+jobs:
+  del-runs:
+
+    runs-on: ubuntu-latest
+
+    permissions:
+      actions: write
+
+    steps:
+      - name: Delete workflow runs
+        uses: Mattraks/delete-workflow-runs@v2
+        with:
+          token: ${{ github.token }}
+          repository: ${{ github.repository }}
+          retain_days: ${{ github.event.inputs.days }}
+          keep_minimum_runs: ${{ github.event.inputs.minimum_runs }}
+          delete_workflow_pattern: ${{ github.event.inputs.delete_workflow_pattern }}
+          delete_workflow_by_state_pattern: ${{ github.event.inputs.delete_workflow_by_state_pattern }}
+          delete_run_by_conclusion_pattern: ${{ github.event.inputs.delete_run_by_conclusion_pattern }}
+          dry_run: ${{ github.event.inputs.dry_run }}

easydiffraction-0.1.2/.github/workflows/ossar-analysis.yml

@@ -0,0 +1,39 @@
+# Integrates a collection of open source static analysis tools with GitHub code scanning.
+# https://github.com/github/ossar-action
+
+name: Run security static analysis
+
+on:
+  # Runs on pull requests
+  pull_request:
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+jobs:
+  ossar-analysis:
+    # OSSAR runs on windows-latest.
+    # ubuntu-latest and macos-latest support coming soon
+    runs-on: windows-latest
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        # We must fetch at least the immediate parents so that if this is
+        # a pull request then we can checkout the head.
+        fetch-depth: 2
+
+    # If this run was triggered by a pull request event, then checkout
+    # the head of the pull request instead of the merge commit.
+    - run: git checkout HEAD^2
+      if: ${{ github.event_name == 'pull_request' }}
+
+    - name: Run open source static analysis tools
+      uses: github/ossar-action@main
+      id: ossar
+
+    - name: Upload results to Security tab
+      uses: github/codeql-action/upload-sarif@v3
+      with:
+        sarif_file: ${{ steps.ossar.outputs.sarifFile }}

easydiffraction-0.1.2/.github/workflows/pypi-publish.yml

@@ -0,0 +1,40 @@
+# Builds a Python package and publish it to PyPI when a new tag is created.
+
+name: Upload release to PyPI
+
+on:
+  # Runs on creating a new tag starting with 'v', e.g. 'v1.0.3'
+  push:
+    tags:
+      - 'v*'
+
+  # Allows you to run this workflow manually from the Actions tab
+  workflow_dispatch:
+
+jobs:
+  pypi-publish:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - name: Check-out repository
+      uses: actions/checkout@v4
+
+    - name: Set up Python
+      uses: actions/setup-python@v5
+      with:
+        python-version: '3.12'
+
+    - name: Upgrade package installer for Python
+      run: pip install --upgrade pip
+
+    - name: Install Python dependencies
+      run: pip install '.[dev]'
+
+    - name: Create Python package
+      run: python -m build
+
+    - name: Publish distribution 📦 to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        password: ${{ secrets.PYPI_PASSWORD }}

easydiffraction-0.1.2/.github/workflows/release-drafter.yml

@@ -0,0 +1,18 @@
+# Drafts your next Release notes as pull requests are merged into default branch
+
+name: Update release draft
+
+on:
+  # Runs on pushes targeting the default branch
+  push:
+    branches: [master]
+
+jobs:
+  update-release-draft:
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: release-drafter/release-drafter@v6
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}

easydiffraction-0.1.2/.github/workflows/test-code.yaml

@@ -0,0 +1,113 @@
+# This workflow will for a variety of Python versions
+# - install the code base
+# - lint the code base
+# - test the code base
+# - upload the test coverage to codecov
+#
+# It will also
+# - build the package
+# - check the package
+#
+# https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
+
+name: Test code
+
+# Trigger the workflow on push, pull request and manual trigger
+on: [push, pull_request, workflow_call]
+
+# Allow only one concurrent workflow, skipping runs queued between the run in-progress and latest queued.
+# And cancel in-progress runs.
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
+jobs:
+
+  # Job 1: Check code consistency
+  code-consistency:
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      - name: Check validity of pyproject.toml
+        run: |
+          pip install 'validate-pyproject[all]'
+          validate-pyproject pyproject.toml
+
+      # Install Python linter and code formatter and run in the project root
+      - name: Install and run Ruff
+        run: |
+          pip install ruff
+          ruff check .
+
+      - name: Suggestion to fix linter issues
+        if: ${{ failure() }}
+        run: |
+            echo "In project root run 'ruff check . --fix' and commit changes to fix issues."
+            exit 1
+
+  # Job 2: Test code and upload coverage to Codecov
+  test-code:
+    needs: code-consistency  # previous job 'code-consistency' need to be finished first
+
+    # current job matrix. if modified, remember to UPDATE the strategy in the next job
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-24.04, windows-2022, macos-13, macos-14]
+        python-version: ['3.10', '3.11', '3.12']
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Upgrade package installer for Python
+      run: python -m pip install --upgrade pip
+
+    - name: Install Python dependencies
+      run: pip install '.[dev]'
+
+    - name: Run Python tests and create coverage report
+      run: >
+        pytest tests/
+        --cov=./
+        --cov-report=xml:coverage/coverage.xml
+        --junitxml=./coverage/junit.xml
+        --color=yes
+        -n auto
+
+    #- name: Upload test results to Codecov
+    #  if: ${{ !cancelled() }}
+    #  uses: codecov/test-results-action@v1
+    #  with:
+    #    files: ./coverage/junit.xml
+    #    fail_ci_if_error: true  # optional (default = false)
+    #    name: Pytest results
+    #    token: ${{ secrets.CODECOV_TOKEN }}
+
+    #- name: Upload coverage report to Codecov
+    #  uses: codecov/codecov-action@v4
+    #  with:
+    #    files: ./coverage/coverage.xml
+    #    env_vars: OS,PYTHON
+    #    fail_ci_if_error: true  # optional (default = false)
+    #    name: Pytest coverage
+    #    token: ${{ secrets.CODECOV_TOKEN }}
+    #  env:
+    #    OS: ${{ matrix.os }}
+    #    PYTHON: ${{ matrix.python-version }}

easydiffraction-0.1.2/.github/workflows/test-ipynb.yml

@@ -0,0 +1,79 @@
+# Runs tests on Jupyter notebooks
+
+name: Test Jupyter notebooks
+
+# Trigger the workflow on push, pull request and manual trigger
+on: [push, pull_request, workflow_call]
+
+# Allow only one concurrent workflow, skipping runs queued between the run in-progress and latest queued.
+# And cancel in-progress runs.
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
+jobs:
+
+  # Job 1: Check code consistency
+  code-consistency:
+
+    runs-on: ubuntu-latest
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python
+        uses: actions/setup-python@v5
+        with:
+          python-version: '3.12'
+
+      # Install quality assurance package for Jupyter notebooks and run in the sample directory
+      - name: Install and run nbQA
+        run: |
+          pip install ruff nbqa
+          nbqa ruff examples/
+
+      - name: Suggestion to fix linter issues
+        if: ${{ failure() }}
+        run: |
+            echo "In project root run 'nbqa ruff examples/ --fix' and commit changes to fix issues."
+            exit 1
+
+  # Job 2: Test Jupiter notebooks
+  test-ipynb:
+    needs: code-consistency  # previous job 'code-consistency' need to be finished first
+
+    timeout-minutes: 30
+
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-24.04, windows-2022, macos-13, macos-14]
+        python-version: ['3.10', '3.11', '3.12']
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+      - name: Check-out repository
+        uses: actions/checkout@v4
+
+      - name: Set up Python environment
+        uses: actions/setup-python@v5
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Upgrade package installer for Python
+        shell: bash
+        run: python -m pip install --upgrade pip
+
+      - name: Install Python dependencies
+        run: pip install '.[dev,charts]'
+
+      - name: Test Jupyter notebooks
+        shell: bash
+        run: >
+          pytest 
+          --nbmake examples/*ipynb 
+          --nbmake-timeout=300 
+          --color=yes
+          -n=auto

easydiffraction-0.1.2/.github/workflows/test-package.yaml

@@ -0,0 +1,110 @@
+# This workflow will for a variety of Python versions
+# - install the code base
+# - lint the code base
+# - test the code base
+# - upload the test coverage to codecov
+#
+# It will also
+# - build the package
+# - check the package
+#
+# https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
+
+name: Build and test package
+
+# Trigger the workflow on push, pull request and manual trigger
+on: [push, pull_request, workflow_call]
+
+# Allow only one concurrent workflow, skipping runs queued between the run in-progress and latest queued.
+# And cancel in-progress runs.
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
+jobs:
+
+  # Job 1: Build the package
+  build-package:
+
+    # current job matrix. if modified, remember to UPDATE the strategy in the next job
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-24.04, windows-2022, macos-13, macos-14]
+        python-version: ['3.10', '3.11', '3.12']
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Upgrade package installer for Python
+      run: python -m pip install --upgrade pip
+
+    - name: Install Python dependencies
+      run: pip install '.[dev]'
+
+    - name: Create Python package  # dist/*.whl
+      run: python -m build --wheel --outdir dist
+
+    - name: Upload zipped Python package (with tests and examples) for next job
+      uses: actions/upload-artifact@v4
+      with:
+        name: EasyDiffractionLib_py${{ matrix.python-version }}_${{ matrix.os }}_${{ runner.arch }}
+        path: |
+          dist/*.whl
+          tests/
+          examples/
+        if-no-files-found: "error"
+        compression-level: 0
+
+  # Job 2: Test the package
+  test-package:
+    needs: build-package  # previous job 'code-testing' need to be finished first
+
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-24.04, windows-2022, macos-13, macos-14]
+        python-version: ['3.10', '3.11', '3.12']
+
+    runs-on: ${{ matrix.os }}
+
+    steps:
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Upgrade package installer for Python
+      run: python -m pip install --upgrade pip
+
+    - name: Download zipped Python package (with tests and examples) from previous job
+      uses: actions/download-artifact@v4
+      with:  # name or path are taken from the upload step of the previous job
+        name: EasyDiffractionLib_py${{ matrix.python-version }}_${{ matrix.os }}_${{ runner.arch }}
+        path: .  # directory to extract downloaded zipped artifacts
+
+    - name: Install Python package from previous job with 'dev' extras
+      run: pip install 'easydiffraction[dev]' --find-links=dist
+
+    - name: Run Python tests
+      run: >
+        pytest tests/
+        --color=yes
+        -n auto
+
+    - name: Run tests on Jupyter Notebooks
+      shell: bash
+      run: >
+        pytest 
+        --nbmake examples/*ipynb 
+        --nbmake-timeout=300 
+        --color=yes
+        -n=auto  

easydiffraction-0.1.2/.github/workflows/verify-pr-labels.yml

@@ -0,0 +1,23 @@
+# Verifies if a pull request has at least one label from a set of valid labels before it can be merged.
+
+name: Verify pull request labels
+
+on:
+  # Runs on pull requests to a repository
+  pull_request_target:
+    types: [opened, labeled, unlabeled, synchronize]
+
+jobs:
+  verify-pr-labels:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - name: Verify pull request labels
+      uses: jesusvasquez333/verify-pr-label-action@v1.4.0
+      with:
+        github-token: ${{ secrets.GITHUB_TOKEN }}
+        valid-labels: chore, fix, bugfix, bug, enhancement, feature, dependencies, documentation
+        pull-request-number: ${{ github.event.pull_request.number }}
+        disable-reviews: false

easydiffraction-0.1.2/.gitignore

@@ -0,0 +1,43 @@
+# QtCreator
+*.autosave
+
+# QtCreator Qml
+*.qmlproject.user
+*.qmlproject.user.*
+
+# QtCreator Python
+*.pyproject.user
+*.pyproject.user.*
+
+# QtCreator CMake
+CMakeLists.txt.user*
+
+# Python
+__pycache__
+.venv
+.coverage
+.pyc
+
+# Poetry
+dist
+poetry.lock
+*.egg-info
+
+# PyInstaller
+build
+*.spec
+
+# Jupyter
+.ipynb_checkpoints
+
+# macOS
+.DS_Store
+*.app
+*.dmg
+
+# Misc
+..*
+*.log
+*.zip
+.ci/
+.idea/

easydiffraction-0.1.2/CONTRIBUTING.md

@@ -0,0 +1,88 @@
+# Contributing
+
+When contributing, please first discuss the change you wish to make via issue,
+email, or any other method with the owners of this repository before making a change.
+
+Please note we have a code of conduct, please follow it in all your interactions with the project.
+
+## Pull Request Process
+
+1. Ensure any install or build dependencies are removed before the end of the layer when doing a 
+   build.
+2. Update the README.md with details of changes to the interface, this includes new environment 
+   variables, exposed ports, useful file locations and container parameters.
+3. Increase the version numbers in any example files and the README.md to the new version that this
+   Pull Request would represent. The versioning scheme we use is [SemVer](http://semver.org/).
+4. You may merge the Pull Request in once you have the sign-off of two other developers, or if you 
+   do not have permission to do that, you may request the second reviewer to merge it for you.
+
+## Code of Conduct
+
+### Our Pledge
+
+In the interest of fostering an open and welcoming environment, we as
+contributors and maintainers pledge to make participation in our project and
+our community a harassment-free experience for everyone, regardless of age, body
+size, disability, ethnicity, gender identity and expression, level of experience,
+nationality, personal appearance, race, religion, or sexual identity and
+orientation.
+
+### Our Standards
+
+Examples of behavior that contributes to creating a positive environment
+include:
+
+* Being respectful of differing viewpoints and experiences
+* Gracefully accepting constructive criticism
+* Focusing on what is best for the community
+
+Examples of unacceptable behavior by participants include:
+
+* Trolling, insulting/derogatory comments, and personal or political attacks
+* Public or private harassment
+* Publishing others' private information, such as a physical or electronic
+  address, without explicit permission
+* Other conduct which could reasonably be considered inappropriate in a
+  professional setting
+
+### Our Responsibilities
+
+Project maintainers are responsible for clarifying the standards of acceptable
+behavior and are expected to take appropriate and fair corrective action in
+response to any instances of unacceptable behavior.
+
+Project maintainers have the right and responsibility to remove, edit, or
+reject comments, commits, code, wiki edits, issues, and other contributions
+that are not aligned to this Code of Conduct, or to ban temporarily or
+permanently any contributor for other behaviors that they deem inappropriate,
+threatening, offensive, or harmful.
+
+### Scope
+
+This Code of Conduct applies both within project spaces and in public spaces
+when an individual is representing the project or its community. Examples of
+representing a project or community include using an official project e-mail
+address, posting via an official social media account, or acting as an appointed
+representative at an online or offline event. Representation of a project may be
+further defined and clarified by project maintainers.
+
+### Enforcement
+
+Instances of abusive, harassing, or otherwise unacceptable behavior may be
+reported by contacting the project team at suport@easydiffraction.org. All
+complaints will be reviewed and investigated and will result in a response that
+is deemed necessary and appropriate to the circumstances. The project team is
+obligated to maintain confidentiality with regard to the reporter of an incident.
+Further details of specific enforcement policies may be posted separately.
+
+Project maintainers who do not follow or enforce the Code of Conduct in good
+faith may face temporary or permanent repercussions as determined by other
+members of the project's leadership.
+
+### Attribution
+
+This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4,
+available at [http://contributor-covenant.org/version/1/4][version]
+
+[homepage]: http://contributor-covenant.org
+[version]: http://contributor-covenant.org/version/1/4/