Tcutility

Major Changes
* The new citation module. You can now use the `tc cite` module to generate citation for various concepts, such as functionals, methodolgies or programs. You can also supply any DOI code.
* We added the `XTBJob` class that interfaces Grimme's xtb program. This is a tight-binding code that, among other things, supports spin-polarized DFTB calculations.
* The new `cache_file` decorator that stores results in a local file.
* A new timing module that provides an easy way to profile your code.


What's Changed
* Fixed missing settings attribute for ORCAJob by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/226
* Added tcutility.log.rectangle_list by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/224
* Added citation module and added references for many functionals by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/222
* Added the cache_file decorator by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/221
* Implement xtbjob class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/187
* The timing module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/229
* New delete_on_fail option for Jobs by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/231
* Check job pre-run function by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/230


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.12.0...v0.13.0

What's Changed
* Now casting the return dict object to a Result object for guess_fragments by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/192
* Now reading the s2 operator expectation value and calculating spin contamination for adf calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/194
* Added job inheriting by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/186
* Added support for generator expressions for loadbar by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/198
* Added the __sizeof__ method and also the getsizeof method by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/200
* Added the settings attribute for DensfJob by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/202
* We can now get functional info by the path safe name by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/216
* Added the radical dot to formula.molecule by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/214
* We now read some PESScan properties by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/213
* Improvements to ORCA support by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/207
* Added character width prediction by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/209
* Added missing functionals and removed broken ones by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/218


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.11.1...v0.11.2

What's Changed
* Calculation will now not run if its set-up failed by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/185
* Added sampling of minimum volume spheroids of molecules by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/181
* Fixed an issue where `data/atom_data/norbs.json` was not included in the TCutility package

**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.11.0...v0.11.1

What's Changed
* Added information about basis set size by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/160
* Add support for removing virtual orbitals in ADF calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/165
* Fixed an issue where the output of locally run jobs was not written to a file by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/163
* Added the ``occupations`` method for the ADFJob class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/169
* Fixed an issue when writing molecules that do not have a comment attribute by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/175
* Added the ``electric_field method`` for the AMSJob class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/173
* Add test for counting virtuals by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/171

Command-Line scripts
This currently supports concatenating loose IRC paths, setting up and running geometry optimizations and reading results from a calculation.
* Added command line script for concatening irc paths and geometry optimizations by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/168
* Added command line script to read results from a calculation by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/178


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.5...v0.11.0

What's Changed
* Added the pyplot mode for use with formula.molecule by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/150
* Added the DensfJob class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/152


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.4...v0.10.5

What's Changed
* Update pypi_publish.yml by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/138
* Improvements to the documentation by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/134
* Post scripts are now added when the job is being set up by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/146
* Added support for pesscan calculations in ams by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/144
* Now making strings lower case when comparing them and optionally remove the dashes before checking by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/141
* Added the multi_keys method that will return all multi-keys inside of the Result objects by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/143


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.3...v0.10.4