PyTeCK 0.2.5a11

Evaluation of chemical kinetic models with experimental data

# PyTeCK

[](https://zenodo.org/badge/latestdoi/53542212)
[](https://travis-ci.org/pr-omethe-us/PyTeCK)
[](https://ci.appveyor.com/project/pr-omethe-us/pyteck)
[](https://codecov.io/gh/pr-omethe-us/PyTeCK)
[](https://dependencyci.com/github/pr-omethe-us/PyTeCK)
[](http://contributor-covenant.org/version/1/4/)
[](https://opensource.org/licenses/MIT)
[](https://anaconda.org/pr-omethe-us/pyteck)

This software package automatically evaluates the performance of a chemical kinetic
model using experimental data given in a specified YAML format.

## Installation

The easiest way to install PyTeCK is via `conda`. You can install to your environment with

> conda install -c pr-omethe-us pyteck

which will also handle all the dependencies. Alternatively, you can install from
PyPI with

> pip install pyteck

If you prefer to install manually, or want a particular version outside of the
tagged releases distributed to those services, you can download the source files
from this repository, navigate to the directory, and install using either `setuptools`

> python setup.py install

or `pip`

> pip install .

`pip` is recommended due to its easy uninstall option (`pip uninstall pyteck`).

## Usage

Once installed, the full list of options can be seen using `pyteck -h` or `pyteck --help`.

## Code of Conduct

In order to have a more open and welcoming community, PyTeCK adheres to a code of
conduct adapted from the [Contributor Covenant](http://contributor-covenant.org) code of conduct.

Please adhere to this code of conduct in any interactions you have in the PyTeCK community.
It is strictly enforced on all official PyTeCK repositories, websites, and resources.
If you encounter someone violating these terms, please let
[@kyleniemeyer](https://github.com/kyleniemeyer) know via email at <[e-mail]>
and we will address it as soon as possible.

## Citation

If you use this package as part of a scholarly publication, please refer to
[CITATION.md](https://github.com/pr-omethe-us/PyTeCK/blob/master/CITATION.md)
for instructions on how to cite this resource directly.

## License

PyTeCK is released under the MIT license; see
[LICENSE](https://github.com/pr-omethe-us/PyTeCK/blob/master/LICENSE) for details.


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

The format is based on [Keep a Changelog](http://keepachangelog.com/)
and this project adheres to [Semantic Versioning](http://semver.org/).

## [Unreleased]
### Added
- Added handling of zero peaks detected
- Added handling of "d/dt max extrapolated" ignition type
- Added some initial examples in `examples` directory
- Added tests for ignition delay detection

### Fixed
- Fixed handling of uppercase/lowercase species target
- Fixed bug setting pressure when setting simulation up (had `temp` instead of `pres`)
- Made some fixes to documentation and Travis CI configuration

### Changed
- Using warnings module for messages
- updated `detect_peaks` module from source
- Moved ignition delay detection to its own function

## [0.2.4] - 2018-05-31
### Fixed
- Fixed ability to handle ChemKED files with uncertainty for various properties.
- Updated handling of RCM volume history and compression time to PyKED v0.4.1
- Fixed searching through composition dict for Ar and He
- Fixed file-author -> file-authors in test files

### Changed
- Removed interpolation from end of integration (was never really necessary).


## [0.2.3] - 2018-02-07
### Fixed
- Standard deviation calculator now averages any duplicates to avoid an error.

## [0.2.2] - 2017-09-02
### Added
- Adds DOI badge to README and CITATION
- Adds AppVeyor build status badge to README
- Adds restart option to skip existing results files.
- Updates PyKED version requirement and adds optional validation skipping

### Fixed
- Fixes ignition delay detection for 1/2 max type (only one value possible, rather than list)
- Fixes test for detecting peaks with min distance
- Ensure time has units when 1/2 max target
- Fixed handling of models with variants

### Changed
- Simulation input parameters now change units in place
- Simulation input composition uses ChemKED Cantera functions

## [0.2.1] - 2017-04-14
### Added
- Adds AppVeyor build for Windows conda packages
- Adds CONTRIBUTING guide

## [0.2.0] - 2017-04-13
### Added
- Adds initial web documentation using Sphinx/Doctr
- Deploys conda and PyPI packages with tagged releases

### Changed
- Major changes for compatibility with PyKED package and newer ChemKED format

## [0.1.0] - 2016-07-12
### Added
- First published version of PyTeCK.
- Supports validation using both shock tube and RCM experimental data in ChemKED format, but RCM not fully functional.

[Unreleased]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.2.4...HEAD
[0.2.4]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.2.3...0.2.4
[0.2.3]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.2.2...0.2.3
[0.2.2]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.2.1...0.2.2
[0.2.1]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.2.0...0.2.1
[0.2.0]: https://github.com/kyleniemeyer/PyTeCK/compare/v0.1...0.2.0
[0.1.0]: https://github.com/kyleniemeyer/PyTeCK/compare/e99f757b7ea644065a0ee65ce86dbfb8f404be60...v0.1


# Citation of PyTeCK

[](https://zenodo.org/badge/latestdoi/53542212)

To cite PyTeCK in a scholarly article, please use

> K. E. Niemeyer. (2017) PyTeCK v0.2.1 [software]. Zenodo. https://doi.org/10.5281/zenodo.546270

A BibTeX entry for LaTeX users is

```TeX
@misc{PyTeCK,
author = {Kyle E Niemeyer},
year = 2017,
title = {{PyTeCK} v0.2.1},
doi = {10.5281/zenodo.546270},
url = {https://github.com/kyleniemeyer/PyTeCK},
}
```

In both cases, please update the entry with the version used. The DOI for the latest version can be found in the badge at the top.
If you would like to cite a specific, older version, the DOIs for each release are:

* v0.2.1: [10.5281/zenodo.546270](https://doi.org/10.5281/zenodo.546270)