initial commit

.codecov.yml

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

.coveragerc

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

.flake8

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+[flake8]
+exclude =
+    .git,
+    __pycache__,
+    build,
+    dist,
+    versioneer.py,
+    diffpy/pdfitc_api_tools/_version.py,
+    docs/source/conf.py
+max-line-length = 115
+# Ignore some style 'errors' produced while formatting by 'black'
+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
+
+on:
+  push:
+  pull_request:
+  workflow_dispatch:
+
+jobs:
+  build_docs:
+    # pull requests are a duplicate of a branch push if 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:
+      matrix:
+        python-version: ["3.10"]
+      fail-fast: false
+
+    defaults:
+      run:
+        shell: bash -l {0}
+
+    steps:
+      - name: Set env vars
+        run: |
+          export REPOSITORY_NAME=${GITHUB_REPOSITORY#*/}  # just the repo, as opposed to org/repo
+          echo "REPOSITORY_NAME=${REPOSITORY_NAME}" >> $GITHUB_ENV
+
+      - name: Checkout the code
+        uses: actions/checkout@v3
+        with:
+          fetch-depth: 1000  # should be enough to reach the most recent tag
+
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v4
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install documentation-building requirements
+        run: |
+          # For reference: https://www.gnu.org/software/bash/manual/html_node/The-Set-Builtin.html.
+          set -vxeuo pipefail
+
+          # These packages are installed in the base environment but may be older
+          # versions. Explicitly upgrade them because they often create
+          # installation problems if out of date.
+          python -m pip install --upgrade pip setuptools numpy
+
+          pip install .
+          pip install -r requirements-dev.txt
+          pip list
+
+      - name: Build Docs
+        run: make -C docs/ html
+
+      - uses: actions/upload-artifact@v3
+        with:
+          name: ${{ env.REPOSITORY_NAME }}-docs
+          path: docs/build/html/

.github/workflows/pre-commit.yml

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+name: pre-commit
+
+on:
+  pull_request:
+  push:
+  workflow_dispatch:
+
+jobs:
+  pre-commit:
+    # pull requests are a duplicate of a branch push if within the same repo.
+    if: github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name != github.repository
+
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v3
+      - uses: actions/setup-python@v4
+      - uses: pre-commit/[email protected]
+        with:
+          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
+# created.  For more information see:
+# https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries
+
+name: PyPI upload
+
+on:
+  release:
+    types: [created]
+
+jobs:
+  publish_pypi:
+    name: Publish package to PyPI
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+      with:
+        fetch-depth: 0
+
+    - name: Set up Python
+      uses: actions/setup-python@v4
+      with:
+        python-version: '3.x'
+
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install wheel twine setuptools
+
+    - name: Build and publish
+      env:
+        TWINE_USERNAME: __token__
+        # The PYPI_PASSWORD must be a pypi token with the "pypi-" prefix with sufficient permissions to upload this package
+        # https://pypi.org/help/#apitoken
+        TWINE_PASSWORD: ${{ secrets.PYPI_API_TOKEN }}
+      run: |
+        python setup.py sdist bdist_wheel
+        twine upload dist/*

.github/workflows/testing.yml

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

.gitignore

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

.isort.cfg

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

.pre-commit-config.yaml

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

AUTHORS.rst

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