Tcutility

Latest version: v0.14.5

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0.3.1

What's Changed
* Support reading of lists in custom xyz files by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/48
* Fixed an issue where `Result` objects were not able to be copied properly 49


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.3.0...v0.3.1

0.3.0

Added module for analysis of vibrational modes. Useful for TS validation during workflows.

What's Changed
* 20 adding vibration mode analysis by ksalimans in https://github.com/TheoChem-VU/TCutility/pull/40

New Contributors
* ksalimans made their first contribution in https://github.com/TheoChem-VU/TCutility/pull/36

**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.2.3...v0.3.0

0.2.3

Fixed missing input_blocks file in results folder

0.2.2

What's Changed
* Improved testing workflow by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/43
* Result object now gives a detailed error message upon trying to call … by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/42


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.2.1...v0.2.2

0.2.1

Updated README

0.2.0

What's Changed
* Updating the test-branch by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/6
* Improvements to TCutility.results and documentation by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/5
* Parity with main by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/11
* Merge pull request 11 from TheoChem-VU/main by ToriGijzen in https://github.com/TheoChem-VU/TCutility/pull/12
* Fix: error when reading calculations on single atoms by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/14
* Update README.md by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/15
* Fix: simplify the result object and add case insensitivity by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/23
* Parity with main by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/27
* Intensities are not written by default for some calculations, so we h… by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/30
* Fix: read and summarize the level of theory for adf calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/26
* Now reading task from input from input parser by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/32
* Fix: read vibrationalanalysis jobs has a different folder structure by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/34
* Fix: support for custom xyz files by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/38

New Contributors
* ToriGijzen made their first contribution in https://github.com/TheoChem-VU/TCutility/pull/12
* SiebeLeDe made their first contribution in https://github.com/TheoChem-VU/TCutility/pull/15

**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.1.0...v0.2.0

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