Merge pull request #2 from carmelom/python_package

Packaged following https://github.com/py-pkgs/py-pkgs-cookiecutter

.github/workflows/ci-cd.yml

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+name: ci-cd
+
+on: [push, pull_request]
+
+jobs:
+  ci:
+    # Set up operating system
+    runs-on: ubuntu-latest
+
+    # Define job steps
+    steps:
+    - name: Set up Python 3.9
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.9
+
+    - name: Check-out repository
+      uses: actions/checkout@v2
+
+    - name: Install poetry
+      uses: snok/install-poetry@v1
+
+    - name: Install package
+      run: poetry install
+
+    - name: Test with pytest
+      run: poetry run pytest tests/ --cov=ARBInterp --cov-report=xml
+
+    - name: Use Codecov to track coverage
+      uses: codecov/codecov-action@v2
+      with:
+        files: ./coverage.xml   # coverage report
+
+    - name: Build documentation
+      run: poetry run make html --directory docs/
+
+  cd:
+    # Only run this job if the "ci" job passes
+    needs: ci
+
+    # Only run this job if new work is pushed to "main"
+    if: github.event_name == 'push' && github.ref == 'refs/heads/main'
+
+    # Set up operating system
+    runs-on: ubuntu-latest
+
+    # Define job steps
+    steps:
+    - name: Set up Python 3.9
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.9
+
+    - name: Check-out repository
+      uses: actions/checkout@v2
+      with:
+        fetch-depth: 0
+
+    - name: Install poetry
+      uses: snok/install-poetry@v1
+
+    - name: Install package
+      run: poetry install
+
+    - name: Use Python Semantic Release to prepare release
+      env:
+        # This token is created automatically by GH Actions
+        GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      run: |
+          git config user.name github-actions
+          git config user.email github-actions@github.com
+          poetry run semantic-release publish
+
+    - name: Publish to TestPyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        user: __token__
+        password: ${{ secrets.TEST_PYPI_API_TOKEN }}
+        repository_url: https://test.pypi.org/legacy/
+
+    - name: Test install from TestPyPI
+      run: |
+          pip install \
+          --index-url https://test.pypi.org/simple/ \
+          --extra-index-url https://pypi.org/simple \
+          ARBInterp
+
+    - name: Publish to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_API_TOKEN }}

.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+pip-wheel-metadata/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# 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/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+.python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+**__pycache__
+
+# PyCharm
+.idea/
+
+# RStudio project files
+**.Rproj.user/
+**.Rproj.user*
+**.Rproj
+**.Rhistory
+
+# MacOS
+.DS_Store

.readthedocs.yml

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+# Required
+version: 2
+
+# Image to use
+build:
+  image: testing
+
+# Configuration
+python:
+  version: 3.9
+  install:
+    - requirements: docs/requirements.txt
+    - method: pip
+      path: .

CHANGELOG.md

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+# Changelog
+
+<!--next-version-placeholder-->
+
+## v1.8.0 (10/10/2021)
+
+- Skipping v1.7 since I never got around to uploading it.
+- I've dropped the atom trajectory stuff because it's pretty outdated and not that interesting.
+- I have made some minor changes to how the code determines when it needs to calculate coefficients for a volume element or not; in some cases they may have been calculated more than once, wasting resources. There is also a new "allCoeffs" method to calculate the entire coefficients matrix, which may be useful for cases where the interpolant field doesn't change and we will re-use it (this is not a good idea for a use case where you are frequently updating the field and only sampling part of it). The next version might include an option to save these coefficients to a file for later use.
+
+## v1.5.0 (04/10/2020) - now 4 dimensional!
+
+- A few minor improvements to the existing tricubic class for interpolation of 3D fields - no changes to functionality.
+- Now includes quadcubic class for interpolation of 4D fields - this is set up for time-dependent spatially 3D fields but could easily be adjusted to work with fields with four spatial components.
+
+## v1.3.0 (15/02/2019)
+
+- Minor improvements. Added optional "quiet" mode to the interpolator to suppress screen messages. Added new "Query" method to interpolate the field, which detects length of input array and handles it appropriately. Old "sQuery" and "rQuery" methods still work.
+
+## v1.0.0 (24/01/2019)
+
+- First release of tricubic interpolator. Designed for both scalar and vector fields, gradients are implemented. Methods for querying at single coordinates or multiple simultaneous coordinates. Created for simulating particle motion in magnetic fields but will operate with any suitably-formatted input. Future releases to incorporate numerical integrators for particle motion.

CONDUCT.md

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+# Code of Conduct
+
+## Our Pledge
+
+In the interest of fostering an open and welcoming environment, we as contributors and maintainers pledge to making 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:
+
+* Using welcoming and inclusive language
+* Being respectful of differing viewpoints and experiences
+* Gracefully accepting constructive criticism
+* Focusing on what is best for the community
+* Showing empathy towards other community members
+
+Examples of unacceptable behavior by participants include:
+
+* The use of sexualized language or imagery and unwelcome sexual attention or advances
+* 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. The project team will review and investigate all complaints, and will respond in a way that it deems 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](http://contributor-covenant.org/version/1/4), version 1.4.

CONTRIBUTING.md

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+# Contributing
+
+Contributions are welcome, and they are greatly appreciated! Every little bit
+helps, and credit will always be given.
+
+## Types of Contributions
+
+### Report Bugs
+
+If you are reporting a bug, please include:
+
+* Your operating system name and version.
+* Any details about your local setup that might be helpful in troubleshooting.
+* Detailed steps to reproduce the bug.
+
+### Fix Bugs
+
+Look through the GitHub issues for bugs. Anything tagged with "bug" and "help
+wanted" is open to whoever wants to implement it.
+
+### Implement Features
+
+Look through the GitHub issues for features. Anything tagged with "enhancement"
+and "help wanted" is open to whoever wants to implement it.
+
+### Write Documentation
+
+You can never have enough documentation! Please feel free to contribute to any
+part of the documentation, such as the official docs, docstrings, or even 
+on the web in blog posts, articles, and such.
+
+### Submit Feedback
+
+If you are proposing a feature:
+
+* Explain in detail how it would work.
+* Keep the scope as narrow as possible, to make it easier to implement.
+* Remember that this is a volunteer-driven project, and that contributions
+  are welcome :)
+
+## Get Started!
+
+Ready to contribute? Here's how to set up `ARBInterp` for local development.
+
+1. Download a copy of `ARBInterp` locally.
+2. Install `ARBInterp` using `poetry`:
+
+    ```console
+    $ poetry install
+    ```
+
+3. Use `git` (or similar) to create a branch for local development and make your changes:
+
+    ```console
+    $ git checkout -b name-of-your-bugfix-or-feature
+    ```
+
+4. When you're done making changes, check that your changes conform to any code formatting requirements and pass any tests.
+
+5. Commit your changes and open a pull request.
+
+## Pull Request Guidelines
+
+Before you submit a pull request, check that it meets these guidelines:
+
+1. The pull request should include additional tests if appropriate.
+2. If the pull request adds functionality, the docs should be updated.
+3. The pull request should work for all currently supported operating systems and versions of Python.
+
+## Code of Conduct
+
+Please note that the `ARBInterp` project is released with a 
+Code of Conduct. By contributing to this project you agree to abide by its terms.