keithgroup/qcjson: v0.3.0

Added

• Support for xtb optimizations, single-point energies, and molecular dynamics. (xtb)
• Support for additional functionals. (ORCA)
• Support for coupled cluster calculations. (ORCA)
• Track Hartree–Fock type for ab initio methods. (ORCA)
• A script to combine JSON files recursively.
• Adds n_electrons to JSON files. (ORCA)

• Fixed handling of errors in recursive QCJSON creator operations.
• Fixed including and excluding keywords in paths.
• More consistent information about frozen core electrons. Also changed 'frozencore' to 'frozen_core'.
• Parsing errors will not stop qcjson-creator.py if debug is False.
• UHF spin contamination correctly parsed for DFT methods. (ORCA)
• Adding missing ωB97M-V and ωB97M-D3BJ functionals. (ORCA)

• Examples and support for parsing CCSD(T) calculations using ORCA. There is a cclib (v1.7.1) error when parsing these output files.