TCutility v0.14.5

What's Changed

• Fixed an issue that was causing crashes when running jobs by @YHordijk in #315

Full Changelog: v0.14.4...v0.14.5

TCutility v0.14.4

What's Changed

• Added option to perform electrostatic potential energy decomposition for ADFFragmentJob by @YHordijk in #310
• Added an option to not use slurm when starting jobs by @YHordijk in #290

Full Changelog: v0.14.3...v0.14.4

TCutility v0.14.3

What's Changed

• Fixed a timer runtimewarning that occurs when a function was not called by @YHordijk in #307
• pathfunc is now importable from tcutility directly by @YHordijk in #309

Full Changelog: v0.14.2...v0.14.3

TCutility v0.14.2

What's Changed

• Added listfunc to the required libraries by @YHordijk in #305

Full Changelog: v0.14.1...v0.14.2

TCutility v0.14.1

What's Changed

• Added missing _char_widths.txt to MANIFEST by @YHordijk in #303

Full Changelog: v0.14.0...v0.14.1

TCutility v0.14.0

What's Changed

• Citation page-ranges now use the correct dash by @YHordijk in #260
• Fixed an issue with wrongly named input file in ORCAJob call when not using temporary directories by @YHordijk in #267
• Asterisk can now used as radical dots when formatting molecular formulas by @YHordijk in #262
• Added the reflection operator and RMSD calculations including reflection by @YHordijk in #265
• Added energy.orbint.correction by @ToriGijzen in #250
• Added missing characters in report.character by @YHordijk in #282
• Fixed an issue where the report.character module was not importable by @YHordijk in #285
• Fixed an issue where reading ORCA calculations would crash the program by @YHordijk in #286
• Python API for IRC concatenation by @SiebeLeDe in #274
• Added dummy atom data to tcutility.data.atoms by @YHordijk in #292
• Made improvements to the tcutility.geometry.Transform classes by @YHordijk in #296
• Improvements related to DensfJob by @YHordijk in #297

Full Changelog: v0.13.3...v0.14.0

TCutility v0.13.3

Full Changelog: v0.13.2...v0.13.3

TCutility v0.13.2

This update fixes some longstanding bugs.

What's Changed

• Added missing references for some D3/D3BJ parametrization by @YHordijk in #249
• Added a missing settings object for DFTBJob by @YHordijk in #241
• Added missing citations for ASM by @YHordijk in #248
• Fixed Orca frequencies not being read correctly with numerical frequencies by @YHordijk in #246
• Fixed error related to lingering KFFiles when rerunning jobs by @YHordijk in #247
• Fixed an issue related to failed jobs and KFFile creation by @YHordijk in #253

Full Changelog: v0.13.1...v0.13.2

TCutlity v0.13.1

What's Changed

• Add geometric parameter function and the new tc geo command by @YHordijk in #236
• Fixed an issue where dependencies were not being set by @YHordijk in #238

Full Changelog: v0.13.0...v0.13.1

TCutility v0.13.0

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 #226
• Added tcutility.log.rectangle_list by @YHordijk in #224
• Added citation module and added references for many functionals by @YHordijk in #222
• Added the cache_file decorator by @YHordijk in #221
• Implement xtbjob class by @YHordijk in #187
• The timing module by @YHordijk in #229
• New delete_on_fail option for Jobs by @YHordijk in #231
• Check job pre-run function by @YHordijk in #230

Full Changelog: v0.12.0...v0.13.0