v0.7.7

[0.7.7]

Added

• Added quasi IRC recipes to ORCA and Q-Chem
• Added frequency recipe to ORCA

Fixed

• Fixed various type hints
• Improved performance for the common phonon flow
• Improved performance for ideal gas thermo calculations

What's Changed

• More efficient thermo function by @Andrew-S-Rosen in #2021
• Clean up schemas by @Andrew-S-Rosen in #2022
• Remove double _ methods by @Andrew-S-Rosen in #2023
• Clean up schemas by @Andrew-S-Rosen in #2024
• Remove unnecessary PBC check by @Andrew-S-Rosen in #2026
• Add a sanity check before writing out results by @Andrew-S-Rosen in #2027
• Clean up Path.open lines by @Andrew-S-Rosen in #2030
• Trivial cleanup by @Andrew-S-Rosen in #2033
• Bump emmet-core from 0.82.1 to 0.82.2 by @dependabot in #2034
• Bump parsl[monitoring] from 2024.4.8 to 2024.4.15 by @dependabot in #2035
• Bump prefect from 2.17.1 to 2.18.0 by @dependabot in #2036
• Bump dask[distributed] from 2024.4.1 to 2024.4.2 by @dependabot in #2038
• Bump custodian from 2024.3.12 to 2024.4.18 by @dependabot in #2039
• Bump maggma from 0.64.1 to 0.65.0 by @dependabot in #2040
• Bump monty from 2024.3.31 to 2024.4.17 by @dependabot in #2037
• Remove unnecessary relax_cell kwarg from espresso base function by @Andrew-S-Rosen in #2043
• Trivial cleanup by @Andrew-S-Rosen in #2044
• Add perturbation-based quasi-IRC workflows for ORCA and Q-Chem by @espottesmith in #2042
• Phonopy: remove one get_phonopy v2 by @Andrew-S-Rosen in #2047

New Contributors

• @espottesmith made their first contribution in #2042

Full Changelog: v0.7.6...v0.7.7