Merge branch 'release/v0.1.7'

.gitignore

@@ -0,0 +1,110 @@
+# 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/
+wheels/
+*.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/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# SageMath parsed files
+*.sage.py
+
+# dotenv
+.env
+
+# virtualenv
+.venv
+venv/
+ENV/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+
+# IDE settings
+.vscode/
+pyrightconfig.json
+.autoenv.zsh
+.autoenv_leave.zsh
+/docs/generated/
+/environment-dev.yaml

.pre-commit-config.yaml

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+# pre-commit install
+# pre-commit run --all-files
+# See https://pre-commit.com for more information
+# See https://pre-commit.com/hooks.html for more hooks
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.3.0
+    hooks:
+      - id: trailing-whitespace
+      - id: end-of-file-fixer
+    # -   id: check-yaml
+    #     args: [--unsafe]
+    # -   id: check-added-large-files
+  - repo: https://github.com/asottile/pyupgrade
+    rev: v3.1.0
+    hooks:
+      - id: pyupgrade
+        exclude: ^src/thermoextrap/legacy|^tests/|^src/thermoextrap/gpr.py
+
+  # isort should run before black as black sometimes tweaks the isort output
+  - repo: https://github.com/PyCQA/isort
+    rev: 5.10.1
+    hooks:
+      - id: isort
+  # https://github.com/python/black#version-control-integration
+  - repo: https://github.com/psf/black
+    rev: 22.6.0
+    hooks:
+      - id: black
+  - repo: https://github.com/keewis/blackdoc
+    rev: v0.3.5
+    hooks:
+      - id: blackdoc
+        # exclude: ^src/thermoextrap/core/external/docfiller.py
+  - repo: https://gitlab.com/pycqa/flake8
+    rev: 3.9.2
+    hooks:
+      - id: flake8
+        # should do on all files, but in a hurry
+        # files: ^thermoextrap/xtrapy|^tests/
+        # files: ^src/thermoextrap/xtrapy
+        exclude: ^src/thermoextrap/legacy|^tests/|^src/thermoextrap/gpr.py|^docs/notebooks/gpr/
+  # Note yet implemented
+  # - repo: https://github.com/pre-commit/mirrors-mypy
+  #   rev: v0.790  # Must match ci/requirements/*.yml
+  #   hooks:
+  #     - id: mypy
+  # run this occasionally, ref discussion https://github.com/pydata/xarray/pull/3194
+  # - repo: https://github.com/asottile/pyupgrade
+  #   rev: v1.22.1
+  #   hooks:
+  #     - id: pyupgrade
+  #       args:
+  #         - "--py3-only"
+  #         # remove on f-strings in Py3.7
+  #         - "--keep-percent-format"

AUTHORS.rst

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+=======
+Credits
+=======
+
+Development Lead
+----------------
+
+* William P. Krekelberg <[email protected]>
+
+Contributors
+------------
+
+None yet. Why not be the first?

CONTRIBUTING.rst

@@ -0,0 +1,175 @@
+.. highlight:: shell
+
+============
+Contributing
+============
+
+Contributions are welcome, and they are greatly appreciated! Every little bit
+helps, and credit will always be given.
+
+You can contribute in many ways:
+
+Types of Contributions
+----------------------
+
+Report Bugs
+~~~~~~~~~~~
+
+Report bugs at https://github.com/wpk-nist-gov/thermoextrap/issues.
+
+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
+~~~~~~~~~~~~~~~~~~~
+
+thermodynamic-extrapolation could always use more documentation, whether as part of the
+official thermodynamic-extrapolation docs, in docstrings, or even on the web in blog posts,
+articles, and such.
+
+Submit Feedback
+~~~~~~~~~~~~~~~
+
+The best way to send feedback is to file an issue at https://github.com/wpk-nist-gov/thermoextrap/issues.
+
+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 `thermoextrap` for local development.
+
+1. Fork the `thermoextrap` repo on GitHub.
+2. Clone your fork locally::
+
+    $ git clone [email protected]:your_name_here/thermoextrap.git
+
+
+3. Install dependencies.  There are useful commands in the makefile, that depend on
+   `pre-commit` and `conda-merge`.  These can be installed in the local environment with `pip`, or `conda/mamba`, or across environments with `pipx` or `condax`.  For example, we do the following::
+
+   $ for x in pre-commit tox ; do condax install $x; done
+
+   Any additional packages you need for development can be installed likewise.
+
+
+4. Initiate pre-commit with::
+
+     $ pre-commit install
+
+   To update the recipe, use::
+
+     $ pre-commit autoupdate
+
+5. Create virtual env::
+
+     $ make mamba-dev
+     $ conda activate {{ cookiecutter.project_slug }}-env
+
+   Alternatively, to create a different named env, use::
+
+     $ make environment-dev.yml
+     $ conda/mamba env create -n {env-name} -f environment-dev.yml
+     $ conda activate {env-name}
+
+   If there are additional tools you'd like to install in the development environment (opposed to globally installed via pipx or condax), install them here::
+
+     $ conda install -n {env-name} pre-commit tox ...
+
+   Note that if additional dependencies are required by the edited packages, these should be added to `environment.yaml` and `setup.cfg`
+
+
+6. Install editable package::
+
+     $ pip install -e . --no-deps
+
+
+7. Create a branch for local development::
+
+    $ git checkout -b name-of-your-bugfix-or-feature
+
+   Now you can make your changes locally.  Alternatively, we recommend using git flow.
+
+
+
+8. When you're done making changes, check that your changes pass flake8 and the
+   tests, including testing other Python versions with tox::
+
+     $ pre-commit run [--all-files]
+     $ pytest
+
+   To get flake8 and tox, just pip install them into your virtualenv.
+
+
+9. Commit your changes and push your branch to GitHub::
+
+    $ git add .
+    $ git commit -m "Your detailed description of your changes."
+    $ git push origin name-of-your-bugfix-or-feature
+
+10. Submit a pull request through the GitHub website.
+
+Pull Request Guidelines
+-----------------------
+
+Before you submit a pull request, check that it meets these guidelines:
+
+1. The pull request should include tests.
+2. If the pull request adds functionality, the docs should be updated. Put
+   your new functionality into a function with a docstring, and add the
+   feature to the list in README.rst.
+3. The pull request should work for Python 3.8, 3.9, 3.10.
+
+
+Using tox
+---------
+
+The package is setup to use tox to test, build and release pip and conda distributions, and release the docs.  Most of these tasks have a command in the makefie.  To test against multiple versions, use::
+
+  $ make test-all
+
+To build the documentation in an isolated environment, use::
+
+  $ make docs-build
+
+To release the documentation use::
+
+  $ make docs-release posargs='-m "commit message" -r origin -p'
+
+Where posargs is are passed to ghp-import.  Note that the branch created is called `nist-pages`.  This can be changed in `tox.ini`.
+
+To build the distribution, use::
+
+  $ make dist-pypi-[build-testrelease-release]
+
+where `build` build to distro, `testrelease` tests putting on `testpypi` and release puts the distro on pypi.
+
+To build the conda distribution, use::
+
+  $ make dist-conda-[recipe, build]
+
+where `recipe` makes the conda recipe (using grayskull), and `build` makes the distro.  This can be manually added to a channel.
+
+To test the created distributions, you can use one of::
+
+  $ make test-dist-[pypi, conda]-[local,remote] py=[38, 39, 310]

HISTORY.rst

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+=======
+History
+=======
+
+0.0.1 (2021-01-04)
+------------------
+
+* First release on PyPI.