Tcutility

Latest version: v0.16.1

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0.15.1

What's Changed
* Removed an unused declaration causing linter issues by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/361


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.15.0...v0.15.1

0.15.0

Features
* `tcutility.jobs.DensfJob` can now generate densities by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/328 and https://github.com/TheoChem-VU/TCutility/pull/304
* Added results reading function for `CRESTJob` calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/320
* Small improvements to the `tcutility.molecule` module by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/337
* CLI conversion from argparse to click + small format and typing changes including name argument in the molecule amv format by SiebeLeDe in https://github.com/TheoChem-VU/TCutility/pull/335
* `tcutility.data.atom.color` call returns can now be given as hex strings instead of RGB only by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/347
* Added the `tcutility.analysis.pyfrag` functionalities by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/341 and https://github.com/TheoChem-VU/TCutility/issues/333
* Added the `tcutility.pathfunc.path_depth` function by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/351
* Added the `sort_by` keyword argument fo the `tcutility.pathfunc.match` function by YHordijk in https://github.com/TheoChem-VU/TCutility/issues/330
* Added a new CLI program for resizing figures containing molecules by YHordijk in https://github.com/TheoChem-VU/TCutility/issues/332
* Added reading of calculation directory for the `tc geo` CLI program instead of only xyz-files by YHordijk in https://github.com/TheoChem-VU/TCutility/issues/331
* Added reading of dipole moments, density at atoms and initial and SCF VDD charges by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327
* Added an option to perform counter-Poise corrections for `ADFFragmentJob` calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327
* Added the option to set the fragment occupations for `ADFFragmentJob` calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327
* Added the option to set custom grid settings for `DensfJob` calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327
* Added to option to perform NCI calculations with `DensfJob` by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327

Bug fixes
* Fixed an issue with wrongly generated LaTeX and pyplot molecular formulae by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/319
* Fixed an issue with `ADFJob.basis_set` method causing crashes by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/322
* Fixed a typo causing crashes in `ADFFragmentJob` by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/324
* Changed default print option `SFOSiteEnergies` to `FmatSFO` in `ADFJob` by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/326
* Fixes for electrostatic decomposition analyses by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327
* Not printing timing table if there were no calls to registered callables by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/343
* Fixed an issue related to undeclared `old_iters` variable when using the `ADFFragmentJob` class by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/356
* Fixes to the `tc cite` program by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/349
* Fixes for linter errors in main branch by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/358
* Fixed an issue where charge and spin-polarization were left empty instead of defaulting to 0 in `ADFJob` calculations by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/327

**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.14.5...v0.15.0

0.14.5

What's Changed
* Fixed an issue that was causing crashes when running jobs by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/315


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.14.4...v0.14.5

0.14.4

What's Changed
* Added option to perform electrostatic potential energy decomposition for `ADFFragmentJob` by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/310
* Added an option to not use slurm when starting jobs by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/290


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.14.3...v0.14.4

0.14.3

What's Changed
* Fixed a `timer` runtimewarning that occurs when a function was not called by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/307
* `pathfunc` is now importable from `tcutility` directly by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/309


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.14.2...v0.14.3

0.14.2

What's Changed
* Added `listfunc` to the required libraries by YHordijk in https://github.com/TheoChem-VU/TCutility/pull/305


**Full Changelog**: https://github.com/TheoChem-VU/TCutility/compare/v0.14.1...v0.14.2

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