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Commits on Jul 25, 2023

• Merge pull request duartegroup#281 from duartegroup/v1.4.0

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• Update benchmark

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Commits on Jul 9, 2023

• DHS code improvements (duartegroup#280)

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Commits on Jul 3, 2023

• Type checking (duartegroup#277)

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Commits on Jun 9, 2023

• macOS multiprocessing bugfix (duartegroup#278)

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Commits on Jun 5, 2023

• Implement DHS and DHS-GS methods (duartegroup#272)

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Commits on Jun 1, 2023

• Fix QChem not using max_core (duartegroup#275)

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Commits on May 24, 2023

• Raise exception if prune returns no conformers (duartegroup#271)

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Commits on Apr 14, 2023

• Add exception for NEB init with <2 images (duartegroup#270)

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Commits on Apr 13, 2023

• Add trust-radius quasi-Newton optimiser (duartegroup#262)

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Commits on Mar 20, 2023

• Add option to change xTB parameterisation version and temperature (duartegroup#252)

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Commits on Mar 18, 2023

• Remove deprecated get method calls (duartegroup#238)

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Commits on Mar 4, 2023

• Fix tests that use xTB on Windows (duartegroup#250)

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Commits on Mar 1, 2023

• RFO hessian fix (duartegroup#254)

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Commits on Feb 20, 2023

• Autouse tempoary_config (duartegroup#236)

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• update docs (duartegroup#229)

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• Make autodE compatible with Windows and change parallel process handling (duartegroup#202)

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• Template for v1.4.0 (duartegroup#203)

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Commits on Feb 11, 2023

• Merge pull request duartegroup#248 from duartegroup/v1.3.5

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• Remove hessian conversion on normal mode calculation (duartegroup#243)

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• Fix xtb opt with cartesian coordinates (duartegroup#247)

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Commits on Feb 1, 2023

• Update workflow (duartegroup#244)

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• Fix units for values div mul (duartegroup#242)

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Commits on Jan 23, 2023

• Fix parsing Qchem v6 output (duartegroup#234)

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• Add "ERROR" level to logging (duartegroup#231)

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Commits on Jan 22, 2023

• Ignore doc paths for code CI (duartegroup#235)

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Commits on Jan 11, 2023

• Merge pull request duartegroup#225 from duartegroup/v1.3.4

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Commits on Jan 10, 2023

• Throw exception on invalid molecule spin state (duartegroup#220)

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Commits on Jan 8, 2023

• Skip null filenames in cleanup (duartegroup#224)

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Commits on Jan 6, 2023

• Add reaction step checkpointing (duartegroup#215)

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Commits on Dec 17, 2022

• Add from_species TS constructor (duartegroup#214)

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Commits on Dec 11, 2022

• Improve exception for invalid ts template folder path (duartegroup#213)

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Commits on Dec 10, 2022

• Documentation improvements (duartegroup#205)

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Commits on Nov 21, 2022

• Merge pull request duartegroup#201 from duartegroup/v1.3.3

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Commits on Nov 18, 2022

• PRFO TS optimiser improvements (duartegroup#199)

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