Published April 4, 2022
| Version v0.3.0
Software
Open
keithgroup/qcjson: v0.3.0
Description
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.
Files
keithgroup/qcjson-v0.3.0.zip
Files
(2.5 MB)
Name | Size | Download all |
---|---|---|
md5:4e41142358650157bc9f6335596c02ba
|
2.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/keithgroup/qcjson/tree/v0.3.0 (URL)