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‎.codecov.yml

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# show coverage in CI status, not as a comment.
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comment: off
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coverage:
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status:
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project:
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default:
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target: auto
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patch:
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default:
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target: auto

‎.coveragerc

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[run]
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source =
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diffpy/pdfitc_api_tools
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[report]
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omit =
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*/python?.?/*
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*/site-packages/nose/*
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# ignore _version.py and versioneer.py
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.*version.*
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*_version.py
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exclude_lines =
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if __name__ == '__main__':

‎.flake8

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[flake8]
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exclude =
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.git,
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__pycache__,
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build,
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dist,
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versioneer.py,
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diffpy/pdfitc_api_tools/_version.py,
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docs/source/conf.py
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max-line-length = 115
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# Ignore some style 'errors' produced while formatting by 'black'
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ignore = E203, W503

‎.gitattributes

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diffpy/pdfitc_api_tools/_version.py export-subst

‎.github/workflows/docs.yml

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name: Build Documentation
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on:
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push:
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pull_request:
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workflow_dispatch:
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jobs:
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build_docs:
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# pull requests are a duplicate of a branch push if 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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matrix:
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python-version: ["3.10"]
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fail-fast: false
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defaults:
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run:
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shell: bash -l {0}
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steps:
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- name: Set env vars
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run: |
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export REPOSITORY_NAME=${GITHUB_REPOSITORY#*/} # just the repo, as opposed to org/repo
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echo "REPOSITORY_NAME=${REPOSITORY_NAME}" >> $GITHUB_ENV
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- name: Checkout the code
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uses: actions/checkout@v3
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with:
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fetch-depth: 1000 # should be enough to reach the most recent tag
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v4
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install documentation-building requirements
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run: |
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# For reference: https://www.gnu.org/software/bash/manual/html_node/The-Set-Builtin.html.
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set -vxeuo pipefail
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# These packages are installed in the base environment but may be older
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# versions. Explicitly upgrade them because they often create
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# installation problems if out of date.
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python -m pip install --upgrade pip setuptools numpy
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pip install .
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pip install -r requirements-dev.txt
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pip list
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- name: Build Docs
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run: make -C docs/ html
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- uses: actions/upload-artifact@v3
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with:
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name: ${{ env.REPOSITORY_NAME }}-docs
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path: docs/build/html/

‎.github/workflows/pre-commit.yml

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name: pre-commit
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on:
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pull_request:
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push:
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workflow_dispatch:
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jobs:
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pre-commit:
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# pull requests are a duplicate of a branch push if 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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steps:
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- uses: actions/checkout@v3
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- uses: actions/setup-python@v4
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- uses: pre-commit/[email protected]
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with:
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extra_args: --all-files

‎.github/workflows/publish-pypi.yml

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# This workflow will upload a Python Package using flit when a release is
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# created. For more information see:
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# https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
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name: PyPI upload
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on:
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release:
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types: [created]
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jobs:
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publish_pypi:
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name: Publish package to PyPI
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v3
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with:
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fetch-depth: 0
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- name: Set up Python
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uses: actions/setup-python@v4
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with:
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python-version: '3.x'
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- name: Install dependencies
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run: |
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python -m pip install --upgrade pip
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pip install wheel twine setuptools
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- name: Build and publish
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env:
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TWINE_USERNAME: __token__
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# The PYPI_PASSWORD must be a pypi token with the "pypi-" prefix with sufficient permissions to upload this package
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# https://pypi.org/help/#apitoken
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TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
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run: |
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python setup.py sdist bdist_wheel
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twine upload dist/*

‎.github/workflows/testing.yml

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name: Unit Tests
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on:
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push:
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pull_request:
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workflow_dispatch:
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# schedule:
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# - cron: '00 4 * * *' # daily at 4AM
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jobs:
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run_tests:
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# pull requests are a duplicate of a branch push if 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: ${{ matrix.host-os }}
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strategy:
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matrix:
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host-os: ["ubuntu-latest"]
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# host-os: ["ubuntu-latest", "macos-latest", "windows-latest"]
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python-version: ["3.8", "3.9", "3.10"]
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fail-fast: false
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defaults:
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run:
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shell: bash -l {0}
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steps:
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- name: Set env vars
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run: |
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export REPOSITORY_NAME=${GITHUB_REPOSITORY#*/} # just the repo, as opposed to org/repo
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echo "REPOSITORY_NAME=${REPOSITORY_NAME}" >> $GITHUB_ENV
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- name: Checkout the code
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uses: actions/checkout@v3
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v4
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install dependencies
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run: |
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# For reference: https://www.gnu.org/software/bash/manual/html_node/The-Set-Builtin.html.
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set -vxeuo pipefail
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# These packages are installed in the base environment but may be older
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# versions. Explicitly upgrade them because they often create
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# installation problems if out of date.
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python -m pip install --upgrade pip setuptools numpy
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pip install .
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pip install -r requirements-dev.txt
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pip list
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- name: Test with pytest
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run: |
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set -vxeuo pipefail
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coverage run -m pytest -vv -s
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coverage report -m

‎.gitignore

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# Byte-compiled / optimized / DLL files
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__pycache__/
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*.py[cod]
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*$py.class
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# C extensions
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*.so
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# Distribution / packaging
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.Python
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env/
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build/
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develop-eggs/
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dist/
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downloads/
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eggs/
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.eggs/
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lib/
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lib64/
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parts/
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sdist/
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var/
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venv/
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*.egg-info/
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.installed.cfg
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*.egg
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# PyInstaller
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# Usually these files are written by a python script from a template
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
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*.manifest
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*.spec
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# Installer logs
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pip-log.txt
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pip-delete-this-directory.txt
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# Unit test / coverage reports
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htmlcov/
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.tox/
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.coverage
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.coverage.*
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.cache
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nosetests.xml
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coverage.xml
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*,cover
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.hypothesis/
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# Translations
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*.mo
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*.pot
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# Django stuff:
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*.log
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# Sphinx documentation
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docs/build/
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docs/source/generated/
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# pytest
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.pytest_cache/
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# PyBuilder
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target/
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# Editor files
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# mac
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.DS_Store
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*~
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# vim
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*.swp
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*.swo
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# pycharm
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.idea/
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# VSCode
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.vscode/
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# Ipython Notebook
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.ipynb_checkpoints

‎.isort.cfg

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[settings]
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line_length = 115
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multi_line_output = 3
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include_trailing_comma = True

‎.pre-commit-config.yaml

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default_language_version:
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python: python3
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repos:
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- repo: https://github.com/pre-commit/pre-commit-hooks
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rev: v4.4.0
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hooks:
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- id: check-yaml
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- id: end-of-file-fixer
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- id: trailing-whitespace
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- repo: https://github.com/ambv/black
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rev: 23.3.0
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hooks:
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- id: black
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- repo: https://github.com/pycqa/flake8
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rev: 6.0.0
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hooks:
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- id: flake8
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- repo: https://github.com/pycqa/isort
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rev: 5.12.0
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hooks:
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- id: isort
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args: ["--profile", "black"]
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- repo: https://github.com/kynan/nbstripout
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rev: 0.6.1
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hooks:
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- id: nbstripout

‎AUTHORS.rst

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=======
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Credits
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=======
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Maintainer
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----------
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* diffpy <[email protected]>
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Contributors
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------------
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None yet. Why not be the first? See: CONTRIBUTING.rst

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