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Changelog update with the new features.
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ppravatto committed May 9, 2023
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(changelog)=
# Release notes

## Version `0.3.2`

* Refactoring of the `orca` module:
* Introduced the `OrcaJobInfo` class to allow for a more easily readable and maintainable code.
* Modified the `write_input` method of the `OrcaInput` class to allow for more complex input structures.
* Added option for the user to add custom blocks both during a call of an `OrcaInput` method or during the construction of the engine class instance.
* Removed the `scf_block` option in favour of the more general `blocks` option.
* Added `opt_ts` method to perform transition state optimizations.
* Added `scan_ts` method to perform transition state search based on relaxed surface scan.
* Added `neb_ci` method to perform climbing image nudged elastic band calculations.
* Added `neb_ts` method to perform a transition state seach based on a nudged elastic band calculation.
* Update to the output parser to avoid crash when imaginary modes are detected or the Mulliken analysis is not performed
* Added integration test for all the new features and update to the one using the `scf_block` option.

* Update to the `externalutilities` module:
* Added option to read energies stored in comment of the the orca-formatted multiple `.xyz` files.
* Added option to remove temporary `.xyz` files used during parsing.
* Added engine field to properly store computed properies in the output systems.
* Added unit test to verify new functionalities.

* Update to documentation to include new features.


## Version `0.3.1`

* Update of `System` and `JSON` format:
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* Added `mogli` tools to visualize molecule and use custom coloring (early)



## Version `0.3.0`

* Updated `functions` and added automatic routine for computing pKa
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