1.3.0

What's Changed

• Update bond definitions in #151
• 🐞 Bugfix for orca charge extraction in #154
• Add frequency scaling in #158
• Improved on-board constrained optimisation in #153
• Generalise autodE methods in #161
• Improve exceptions in #166
• Remove Python v3.7 support in #170
• Allow defining a solvent_name in a TSguess in #167
• Add an adapt.+NEB TS finding method in #171

Full Changelog: v1.2.3...v1.3.0

1.2.3

Minor bugfixes and features.

What's Changed

• Fix potential clashing names of molecules in a reaction in #140
• Refactor exceptions in #144
• Adds atom classes in #141
• Adds further tests and documentation

Full Changelog: v1.2.2...v1.2.3

1.2.2

Minor bugfix.

What's Changed

• Fix for missed XTB output redirection on Mac OS 12.x in #133
• Adds arm OSX conda builds in conda-forge/autode-feedstock#33
  conda install autode now works on new M1 macs 🎉

Full Changelog: v1.2.1...v1.2.2

1.2.1

Minor bugfix.

What's Changed

• Fixes incorrect assignment of unreasonable geometries in #127
• Update documentation in #129

Full Changelog: v1.2.0...v1.2.1

1.2.0

Major updates some of which break backwards compatibility. Includes refactoring, usability and feature updates. See https://duartegroup.github.io/autodE/changelog.html

What's Changed

• Unify PESs in #98
• Keyword type inference in #100
• QChem wrapper in #101
• Numerical hessians by #102
• Modify Calculation get_energy in #105
• Improve Molecule constructor in #106
• IDPP for NEB in #104
• Improve TS guess functions in #108
• User features in #111
• Adds ORCA version extraction in #109
• Refactor multistep reaction in #110
• Gaussian wrapper bugfix 🐞 in #112
• Improve examples in #107
• Initial on-board optimisations in #85
• Documentation update in #116
• MOPAC input fix 🐞 in #115
• Allow free energy profiles with association complexes in #120
• Check for sufficient available memory in #119
• Add default low_sp keywords in #121
• Update documentation in #122
• Improve unit test coverage in #124

Full Changelog: v1.1.3...v1.2.0

1.1.3

Minor updates and improvements. Maintains backwards compatibility

What's Changed

• Improves calc_thermo usability in #93
• Allow for multiprocessing spawn in #94
• Adds benchmark data and improves tests in #96 and #99
• Improve reaction classification exceptions in #97

Full Changelog: v1.1.2...v1.1.3

1.1.2

What's Changed

• Enable xtb as hcode with Gaussian by @kjelljorner in #86
• Fixes error with several ring double bonds by @t-young31 in #87

See the changelog for a summary.
Full Changelog: v1.1.1...v1.1.2

1.1.1

• Documentation update and additional typing by in #75 and #71
• Fixes divide by zero in parallel conformer calculations in #74
• Fixes incorrect filename for NCI conformers in #77
• Comparison of similar energies without np.isclose in #83

See the changelog for a summary.
Full Changelog: v1.1.0...v1.1.1

1.1.0

Major updates. Including improved mode checking, parallel conformer calculations and energy history. Unfortunately breaks some backwards compatibility.

See the changelog for the full set of changes.

1.0.4

Bugfix release

• Tweaks repulsion parameters in minimisation to build fused rings
• Enables SMILES parsing with "X(...)1" branching
• Fixes spin multiplicity for odd numbers of hydrogens
• Improves ring closure 3D build
• Fixes incorrect implicit valency for aromatic heteroatoms
• Improves metal finding in SMILES strings with regex
• Corrects atom type for sp2 group 16 elements
• Fixes dihedral rotation with atoms not close to any other