==========
SEAMM Util
==========
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.. image:: https://codecov.io/gh/molssi-seamm/seamm_util/branch/master/graph/badge.svg
:target: https://codecov.io/gh/molssi-seamm/seamm_util
:alt: Code Coverage
.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/seamm_util.svg?logo=lgtm&logoWidth=18
:target: https://lgtm.com/projects/g/molssi-seamm/seamm_util/context:python
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.. image:: https://readthedocs.org/projects/mopac-step/badge/?version=latest
:target: https://mopac-step.readthedocs.io/en/latest/?badge=latest
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.. image:: https://pyup.io/repos/github/molssi-seamm/seamm_util/shield.svg
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.. image:: https://img.shields.io/pypi/v/seamm_util.svg
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Utility classes and functions that support other SEAMM tools
* Free software: BSD license
* Documentation: https://seamm-util.readthedocs.io.
Features
--------
* TODO
Credits
-------
This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
awards OAC-1547580 and CHE-2136142
.. _MolSSI: https://www.molssi.org
.. _`National Science Foundation`: https://www.nsf.gov
=======
History
=======
2025.8.27 -- Added more pressure units
* Added MPa, GPa, and TPa to the default pressure units.
* Added units for 1/pressure and 1/temperature to support the thermomechanical step.
2025.8.18 -- Added ability to output graphs to several formats
* Added graph output to HTML, PNG, JPEG, webp, SVG, and PDF
2024.8.22 -- Bugfix: charts with multiple exes, plus units for force constants
* Add units for force constants (kJ/mol/Å^2,...)
* Fixed an issue naming axes in plots with multiple axes
2024.8.1 -- Added default units for viscosity and fixed a bug in handling dimensions
* Added more default units: dynamic viscosity (cP, etc) and kinematic viscosity
(cSt, etc)
* Fixed a bug handling unit dimensions since the order changed in Pint. Now they are
put in a standard alphabetical order.
2024.7.25 -- Added configuration file handler
* Added a configuration file handler that preserves comments in the file so that
documentation is not stripped.
2024.7.15 -- Added temperature-energy conversions
* Added conversions from temeprature units, like K, to energy, like kJ/mol and vice
versa.
* Used more of the Pint contexts, which should allow wavenumbers to frequency, etc.
2024.6.27 -- Added support for URI's
* Now recognize URI's in the form local:path/to/file
* An optional URI handler can be passed in to resolve such URI's.
2024.6.5 -- Bugfix: Handling of duplicates in lists
* Roundoff in floating point numbers caused some duplicates to be missed. The code
now checks for duplicates in a more robust way.
2024.4.30 -- Added utility for handling list definitions
* Add list_definition.py with parse_list()
* Updated makefile for doctests.
2024.4.26 -- Removed debug printing
* Some debug printing was accidentally left in the code.
2024.4.22 -- Moving user preferences to ~/.seamm.d
* To better support Docker, moving ~/.seammrc to ~/.seamm.d/seamrc
* Moved seamm.ini from ~/SEAMM to ~/seamm.d since it only contains personal preferences.
2023.11.12 -- Internal update
* Versioneer needed to be updated to account for changes in configparser.
2023.11.11 -- Updated for changes in Zenodo
* Zenodo updated and made small changes to their API, which required changes in
SEAMM.
* Consolidated all private information about the user and their keys for Zenodo in
~/.seammrc
2023.6.4 -- Added more unit conversions to support thermochemistry
* added E_h/K --> kJ/mol/K
2023.4.6 -- Added more unit conversions to support Buckingham potentials
* added e.g. eV*Å^6 to kcal/mol*Å^6 to support Buckingham pontetials
2023.2.28 -- Added a compact JSON encoder
* To make the schema-type JSON more human-readable.
2022.11.3 -- More conversions involving substance (mol) to number
* Added energy/mol/Å^2 --> energy/Å^2 for force constants
* Added energy/mol/Å^3 --> energy/Å^3 for stress/pressure/elastic constants
0.1.0 (2017-12-07)
* First release on PyPI.
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