TCutility v0.12.0

What's Changed

• Now casting the return dict object to a Result object for guess_fragments by @YHordijk in #192
• Now reading the s2 operator expectation value and calculating spin contamination for adf calculations by @YHordijk in #194
• Added job inheriting by @YHordijk in #186
• Added support for generator expressions for loadbar by @YHordijk in #198
• Added the sizeof method and also the getsizeof method by @YHordijk in #200
• Added the settings attribute for DensfJob by @YHordijk in #202
• We can now get functional info by the path safe name by @YHordijk in #216
• Added the radical dot to formula.molecule by @YHordijk in #214
• We now read some PESScan properties by @YHordijk in #213
• Improvements to ORCA support by @YHordijk in #207
• Added character width prediction by @YHordijk in #209
• Added missing functionals and removed broken ones by @YHordijk in #218

Full Changelog: v0.11.1...v0.11.2

v0.11.1

What's Changed

• Calculation will now not run if its set-up failed by @YHordijk in #185
• Added sampling of minimum volume spheroids of molecules by @YHordijk in #181
• Fixed an issue where data/atom_data/norbs.json was not included in the TCutility package

Full Changelog: v0.11.0...v0.11.1

TCutility v0.11.0

What's Changed

• Added information about basis set size by @YHordijk in #160
• Add support for removing virtual orbitals in ADF calculations by @YHordijk in #165
• Fixed an issue where the output of locally run jobs was not written to a file by @YHordijk in #163
• Added the occupations method for the ADFJob class by @YHordijk in #169
• Fixed an issue when writing molecules that do not have a comment attribute by @YHordijk in #175
• Added the electric_field method for the AMSJob class by @YHordijk in #173
• Add test for counting virtuals by @YHordijk in #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 #168
• Added command line script to read results from a calculation by @YHordijk in #178

Full Changelog: v0.10.5...v0.11.0

v0.10.5

What's Changed

• Added the pyplot mode for use with formula.molecule by @YHordijk in #150
• Added the DensfJob class by @YHordijk in #152

Full Changelog: v0.10.4...v0.10.5

TCutility v0.10.4

What's Changed

• Update pypi_publish.yml by @SiebeLeDe in #138
• Improvements to the documentation by @YHordijk in #134
• Post scripts are now added when the job is being set up by @YHordijk in #146
• Added support for pesscan calculations in ams by @YHordijk in #144
• Now making strings lower case when comparing them and optionally remove the dashes before checking by @YHordijk in #141
• Added the multi_keys method that will return all multi-keys inside of the Result objects by @YHordijk in #143

Full Changelog: v0.10.3...v0.10.4

TCutility v0.10.3

What's Changed

• Added the symmetry method to ADFJob by @YHordijk in #124
• Removing ams.log now by default before starting a job by @YHordijk in #130
• ADFFragmentJob will now error if an atom is present in multiple fragments by @YHordijk in #128
• ADF will now pretend the job succeeded if the SCF failed if iterations are set to 0 or 1 by @YHordijk in #127
• Removed the quality keyword for geometry convergence criteria by @YHordijk in #133
• Running job fatal status is set to False by @YHordijk in #136

Full Changelog: v0.10.2...v0.10.3

TCutility v0.10.2

Fixed an issue for Python3.8
Full Changelog: v0.10.1...v0.10.2

TCutility v0.10.1

Added the pathfunc module and fixed bugs related to the ADFFragmentJob class.

What's Changed

• 85 pathfunc module by @YHordijk in #121

Full Changelog: v0.10.0...v0.10.1

TCutility v0.10.0

What's Changed

• 115 deprecate adfjobscf convergence by @YHordijk in #116
• We are now printing the FMatSFO by default by @YHordijk in #118
• 119 add a guess fragments method to adffragmentjob by @YHordijk in #120

Full Changelog: v0.9.2...v0.10.0

TCutility v0.9.2

Fixed an issue with loading some data files.

Full Changelog: v0.9.1...v0.9.2