TCutility v0.7.0

What's Changed

• 45 restructuring package into src structure by @SiebeLeDe in #79

Full Changelog: v0.6.1...v0.7.0

TCutility v0.6.1

What's Changed

• Added geometry module to imports in init.py by @YHordijk in #78

Full Changelog: v0.6.0...v0.6.1

TCutility v0.6.0

What's Changed

• Added element data module by @YHordijk in #61
• Reading of thermodynamic data by @YHordijk in #64
• Automatic writing of coordinates to si files by @YHordijk in #67
• Parity with main by @YHordijk in #70
• 69 read general orca data such as file structure input settings version etc by @YHordijk in #71
• 72 improvements to the log module by @YHordijk in #74
• 75 improvements to the result class by @YHordijk in #76

Full Changelog: v0.5.0...v0.6.0

TCutility v0.5.0

What's Changed

• Added geometry module by @YHordijk in #59

Full Changelog: v0.4.1...v0.5.0

TCutility v0.4.1

What's Changed

• [#55] using ensure_list to fix some issues related to single-atom mol… by @YHordijk in #56

Full Changelog: v0.4.0...v0.4.1

TCutility v0.4.0

This version brings a new logging module, which will be used to present nicely formatted data, for example, for summaries of calculation results.

What's Changed

• Add logging module by @YHordijk in #53

Full Changelog: v0.3.1...v0.4.0

TCutility v0.3.1

What's Changed

• Support reading of lists in custom xyz files by @YHordijk in #48
• Fixed an issue where Result objects were not able to be copied properly #49

Full Changelog: v0.3.0...v0.3.1

TCutility v0.3.0

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

What's Changed

• 20 adding vibration mode analysis by @ksalimans in #40

New Contributors

• @ksalimans made their first contribution in #36

Full Changelog: v0.2.3...v0.3.0

TCutility v0.2.3

Fixed missing input_blocks file in results folder

TCutility v0.2.2

What's Changed

• Improved testing workflow by @YHordijk in #43
• Result object now gives a detailed error message upon trying to call … by @YHordijk in #42

Full Changelog: v0.2.1...v0.2.2