Tcutility

Latest version: v0.16.1

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0.7.2

This update fixes some bugs where reading of calculation results may end up in an exception.
We also are now reading the nuclear internal energy from ADF calculations.

What's Changed
* 80 return generic info when failing to read calculation by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/82
* added internal energy to adf.properties by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/91


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.7.1...v0.7.2

0.7.1

What's Changed
* Update pyproject.toml by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/83


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.7.0...v0.7.1

0.7.0

What's Changed
* 45 restructuring package into src structure by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/79


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.6.1...v0.7.0

0.6.1

What's Changed
* Added geometry module to imports in __init__.py by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/78


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.6.0...v0.6.1

0.6.0

What's Changed
* Added element data module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/61
* Reading of thermodynamic data by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/64
* Automatic writing of coordinates to si files by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/67
* Parity with main by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/70
* 69 read general orca data such as file structure input settings version etc by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/71
* 72 improvements to the log module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/74
* 75 improvements to the result class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/76


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.5.0...v0.6.0

0.5.0

What's Changed
* Added geometry module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/59


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.4.1...v0.5.0

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