CHANGELOG.md

Change Log

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog and this project adheres to Semantic Versioning.

Unreleased

0.5.0 - 2026-07-02

Added

• Add codemeta file
• GitHub Actions CI workflow testing on Python 3.10, 3.11, 3.12, 3.13, and 3.14 on Linux, and Python 3.14 on macOS and Windows
• GitHub Actions workflow for deploying documentation to GitHub Pages, and separate workflow for publishing to PyPI on version tags using Trusted Publishers
• Updates dependency groups: pytest-cov in test, ruff in lint
• Adds ruff, mypy, and pre-commit-hooks to .pre-commit-config.yaml
• httpx2 as a direct dependency for HTTP calls in orcid.py
• pytest testpaths, filterwarnings, and coverage configuration in pyproject.toml
• live_api pytest marker and tests/test_live_api.py with contract tests that verify mock data still matches real Crossref and ORCID API responses
• GitHub Actions workflow (.github/workflows/live-api.yml) running live API contract tests on a weekly schedule and on manual dispatch
• tests/_mock_data.py centralising shared Crossref and ORCID mock data for use by both conftest.py and test_live_api.py
• mock_orcid_api and mock_all_apis fixtures in tests/conftest.py
• Development and testing documentation in docs/development.rst and CONTRIBUTING.md

Changed

• replaces os.path with pathlib.Path operations
• replaces codemeta.json file with CITATION.cff
• All tests that previously called external APIs directly now use mock fixtures; addopts = "-m 'not live_api'" in pyproject.toml excludes live API tests from the default run
• switched to Coveralls for code coverage
• Directly use the Markdown formatting of the README on pypi, rather than converting to reST
• Composition type is included in the pandas data-frame resulting from to_dataframe()
• Migrated from setup.py/setup.cfg to pyproject.toml with hatchling build backend
• pandas moved from optional dataframes extra into main dependencies
• Moved source to src/pyked/ layout; tests moved to top-level tests/ directory
• orcid.py now uses httpx2 instead of requests for HTTP calls, and updated to use ORCID public API v3.0
• Updated conda recipe to use load_file_regex for version, updated all dependency pins, require Python >= 3.10
• Updated README badges; added GitHub Actions CI badge; updated Codecov to main branch
• Updated docs/conf.py: replaced deprecated pkg_resources with importlib.metadata; replaced deprecated autodoc_default_flags with autodoc_default_options; updated intersphinx mappings; fixed language = None deprecation; removed legacy Travis CI environment check
• Updated paths and URLs in example notebooks and ck-tutorial.rst

Fixed

• filter in chemked.py incompatible with Python 3.14; replaced with list comprehension
• ORCID URL stripping in converters.py used lstrip() (strips characters, not a prefix) causing malformed ORCIDs when Crossref returns https:// URLs; replaced with rfind('/') approach consistent with validation.py
• Test assertions for Crossref author names updated to match current API response format
• Test path assertions for ReSpecTh conversion detail string corrected after test directory migration
• pandas.util.testing (removed in pandas 1.0) replaced with pandas.testing in test fixtures
• Removed no_internet() helper and internet_missing skip marker from test_validation.py; tests now mock APIs instead of skipping when offline
• Duplicate compression_time entry in DataPoint docstring causing Sphinx build failure

Removed

• appveyor.yml replaced by GitHub Actions
• requirements.txt replaced by pyproject.toml dependencies
• MANIFEST.in not needed with hatchling build backend

0.4.1 - 2018-03-09

Added

• Documentation for old versions is available on the Releases page of the docs

Changed

Fixed

• Doctr deploys on tags now
• Syntax changes for example files in the documentation

0.4.0 - 2018-03-07

Added

• New method to instantiate a ChemKED class directly from a ReSpecTh XML file
• The __version__ attribute can be imported from the top-level module
• New time-histories field to replace the volume-history. This field allows specification of several other relevant parameters besides volume.
• Added rcm-data field and moved compressed-temperature, compressed-pressure, and compression-time to this field
• Added stroke, clearance, and compression-ratio to the rcm-data field
• Added conda-forge instructions to the installation documentation
• Allow alpha versions to be specified during testing

Changed

• Crossref lookups via Habanero now comply with the "be-nice" policy
• Removed UnboundLocalError from error processing for reference validation
• Switch to flake8 for style checking in CI services
• file-author field is now a list called file-authors
• ReSpecTh->ChemKED converter function now returns a dictionary, while the command-line entry points write out files
• Require Habanero>=0.6.0 to support the mailto argument
• Require pytest>=3.2.0 to support the pytest.mark.filterwarnings decorator
• Deprecate the volume-history field in the ChemKED YAML file and replace with time-histories
• ORCID lookups are now done by a function in the local orcid.py module, removing an external dependency
• Composition in a DataPoint is now stored in a dictionary of namedtuples (called Composition) rather than a list of dictionaries

Fixed

• Crossref lookups in the converters use the common API instance from validation
• d/dt max extrapolated ignition type can be converted to/from ReSpecTh
• Tests now check for appropriate warnings and ignore unrelated warnings

0.3.0 - 2017-10-09

Added

• New extrapolated ignition type, where the maximum slope is extrapolated to the baseline
• Tests that the composition type is stored properly in the DataPoint
• species_conversion dictionary can be passed to the get_cantera_mole_fraction and get_cantera_mass_fraction functions to change the name of a species in the output string
• Jupyter Notebook examples of usage

Removed

• Removes elemental-composition as a synonym for atomic-composition

Fixed

• Fixes test_incorrect_doi_period_at_end docstring

Changed

• Conda builds are now noarch - one package for all Pythons!
• pip installs now require Python compatible with 3.5
• Appveyor runs a single job and no longer builds conda packages
• Remove journal from required fields in the reference

0.2.1 - 2017-08-31

Fixed

• Fixes Cantera convenience output functions

0.2.0 - 2017-08-10

Added

• Adds ChemKED method to write new file, with tests
• Adds converters to and from ReSpecTh files, with tests
• Adds command-line entry points for converter scripts
• Add docs for converters

Fixed

• ignition_type dictionary in DataPoint is now deepcopyd

0.1.6 - 2017-07-17

Added

• Added logo files to repo
• Added first_stage_ignition_delay, compressed_pressure, and compressed_temperature as properties

Changed

• Added Zenodo collection DOI to CITATION.md

0.1.5 - 2017-05-22

Added

• Schema can now be split into multiple files via !include directive

Fixed

• Remove Python 2.7 classifier from setup.py
• DataFrame output for datapoints lists with multiple compositions (i.e., a species not in all compositions)

Changed

• Improved tests with no internet
• Improved tests with no warning

0.1.4 - 2017-04-21

Added

• Add skip_validation keyword argument to the ChemKED initializer

Removed

• Python 2.7 support is removed again

0.1.3 - 2017-04-13

Added

• Add back Python 2.7 support
• Add Appveyor builds for Windows conda packages

0.1.2 - 2017-04-13

Added

• Tests of the composition uncertainty in the DataPoint
• Tests of the values in the references
• Packaging for conda and PyPI
• Add Anaconda-Server badge to README

Changed

• All fixed DOIs in CITATION.md are now specified with placeholders

0.1.1 - 2017-04-02

Added

• Added Zenodo DOI badge to README
• Added CITATION file, and mention of license to README

Fixed

• Fixed chemked-version bug in schema introduced in 0.1.0

0.1.0 - 2017-04-02

Added

• First minor release of PyKED, supporting autoignition experiments.
• Basic API documentation is available via https://pr-omethe-us.github.io/PyKED/