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Commits on Jun 5, 2022

• Merge pull request duartegroup#145 from duartegroup/v1.2.3

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• Update README [skip actions]

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Commits on May 31, 2022

• Add documentation (duartegroup#149)

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• Add tests (duartegroup#147)

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Commits on May 23, 2022

• Adds atom classes (duartegroup#141)

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Commits on May 22, 2022

• Refactor exceptions (duartegroup#144)

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• Fix clashing names of formula only molecules in a reaction (duartegroup#140)

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Commits on Mar 24, 2022

• Merge pull request duartegroup#134 from duartegroup/v1.2.2

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• Fix for missed output redirection (duartegroup#133)

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Commits on Feb 15, 2022

• Merge pull request duartegroup#128 from duartegroup/v1.2.1

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• Update documentation (duartegroup#129)

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Commits on Feb 12, 2022

• Fixes incorrect assignment of unreasonable geometries (duartegroup#127)

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Commits on Feb 8, 2022

• Merge pull request duartegroup#123 from duartegroup/v1.2.0a

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• Improve codecov (duartegroup#124)

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• Update documentation (duartegroup#122)

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• Add default low_sp keywords (duartegroup#121)

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• Check for sufficient available memory (duartegroup#119)

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• Allow G profiles with association complexes (duartegroup#120)

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Commits on Feb 4, 2022

• Merge pull request duartegroup#117 from duartegroup/v1.2.0

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• Delete unused import [skip actions]

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• Skip printing maxoptcycles for MOPAC (duartegroup#115)

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• Documentation update (duartegroup#116)

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• On-board optimisations (duartegroup#85)

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Commits on Feb 2, 2022

• Improve examples (duartegroup#107)

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• Gaussian wrapper bugfix 🐞 (duartegroup#112)

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Commits on Jan 27, 2022

• Refactor multistep reaction (duartegroup#110)

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• Adds ORCA version extraction (duartegroup#109)

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• User features (duartegroup#111)

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• Improve TS guess functions (duartegroup#108)

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Commits on Jan 22, 2022

• IDPP for NEB (duartegroup#104)

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Commits on Jan 20, 2022

• Improve Molecule constructor (duartegroup#106)

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• Modify Calculation get_energy (duartegroup#105)

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Commits on Jan 10, 2022

• Numerical hessians (duartegroup#102)

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Commits on Jan 5, 2022

• QChem wrapper (duartegroup#101)

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Commits on Dec 14, 2021

• Keyword type inference (duartegroup#100)

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