Bump shakenbreak from 3.4.0 to 3.4.1

[dependabot]

Bumps shakenbreak from 3.4.0 to 3.4.1.

Release notes

Sourced from shakenbreak's releases.

3.4.1

• Updated handling of Dimer distortions:
  • The default dimer bond lengths are now set to match known covalent bond lengths (e.g. for O-O, S-S, O-N etc), or failing that, the sum of their covalent radii (rather than prev hard default of 2 Å).
  • Alternatively, dimer bond lengths can be specified by the user, both in the distortions functions and in the higher level shakenbreak.input functions/classes (i.e. in Distortions).
• Added distort_and_rattle convenience function to distortions, to easily apply the SnB distortions and rattling (where rattling is not applied to the bond-distorted atoms) to a given structure. Useful for power users.
• Minor code streamlining and simplification in inputs/distortions.

Changelog

Sourced from shakenbreak's changelog.

v3.4.1

• Updated handling of Dimer distortions:
  • The default dimer bond lengths are now set to match known covalent bond lengths (e.g. for O-O, S-S, O-N etc), or failing that, the sum of their covalent radii (rather than prev hard default of 2 Å).
  • Alternatively, dimer bond lengths can be specified by the user, both in the distortions functions and in the higher level shakenbreak.input functions/classes (i.e. in Distortions).
• Added distort_and_rattle convenience function to distortions, to easily apply the SnB distortions and rattling (where rattling is not applied to the bond-distorted atoms) to a given structure. Useful for power users.
• Minor code streamlining and simplification in inputs/distortions.

Commits

• bed6e0f Merge pull request #83 from SMTG-Bham/develop
• 1b4ed95 CodeRabbit cleanup suggestions
• 90202f3 Update test_cli and test_analysis
• bdf35e5 Update CHANGELOG and bump version for release
• a61d24d Allow dimer_bond_length to be set in Distortions, and test
• e2528fc Update and expanded test_input for dimer tests
• dba68d8 Update and expanded test_input for dimer tests
• d86f0a3 Add get_dimer_bond_length tests
• 584c633 Add and use get_dimer_bond_length in dimer generation
• 20b0746 Add dimer bond length tests to test_input
• Additional commits viewable in compare view

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[buildbot-princeton]

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