Tcutility

Latest version: v0.15.5

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0.11.0

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

0.10.5

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

0.10.4

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

0.10.3

What's Changed
* Added the symmetry method to ADFJob by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/124
* Removing ams.log now by default before starting a job by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/130
* ADFFragmentJob will now error if an atom is present in multiple fragments by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/128
* ADF will now pretend the job succeeded if the SCF failed if iterations are set to 0 or 1 by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/127
* Removed the quality keyword for geometry convergence criteria by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/133
* Running job fatal status is set to False by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/136


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.2...v0.10.3

0.10.2

Fixed an issue for Python3.8
**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.1...v0.10.2

0.10.1

Added the pathfunc module and fixed bugs related to the `ADFFragmentJob` class.
What's Changed
* 85 pathfunc module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/121


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.10.0...v0.10.1

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