Releases: cclib/cclib
Releases · cclib/cclib
cclib-v2.0a1
The first preliminary release of v2.0 that corresponds to our upcoming paper.
We still expect breaking changes both externally for users and internally for developers as we iterate through a series of alpha releases before reaching betas and release candidates.
cclib-v1.8.1
Summary of changes since last version
- New parser: xTB
- Support parsing number of CPUs and memory used for Gaussian, ORCA, and Turbomole
- New attributes for the NBO parser
- Tested support for Python 3.8 through 3.11
- Many developer-facing improvement and several fixes, see changelog for details
cclib-v1.8.1rc2
cclib-v1.8.1rc2
cclib-v1.8.1rc1
cclib-v1.8.1rc1
cclib-v1.8
Summary of changes since last version
- [GSoC 2023] New language bindings: Julia (https://github.com/cclib/Cclib.jl)
- [GSoC 2023] New parsers: GAMESS *.dat and NBO
- New attributes: nmrcouplingtensors for NMR spin-spin couplings, rotconsts for rotational constants
- New method: compute CM5 charges
- Added metadata support for solvent parameters and excited state methods
- Expanded attributes supported for MOLDEN writer
- Many additional improvements and fixes, see changelog for details
cclib-v1.7.2
Summary of change since last version
- Support for excited states, vibrational frequency and thermochemistry for NWChem
- Better metadata support for point group detection
- Several other improvements and fixes, see changelog for details
cclib-v1.7.1
Summary of change since last version
- New parser: formatted checkpoint files
- New attribute: nmrtensors for nuclear magnetics resonance chemical shielding tensors
- Many additional improvements and fixes, see changelog for details
cclib-v1.7
Summary of changes since last version
- Dropping support for Python 2
- SciPy is now a hard dependency for cclib
- Several minor improvements, see changelog for details
cclib-v1.6.4
Summary of changes since last version
- [GSOC2020] New methods: Bader's QTAIM, Bickelhaupt, Stockholder, Hirshfeld, and DDEC6 partial charges (Minsik Cho)
- [GSOC2020] New bridge to Horton (Minsik Cho)
- New bridge to Atomic Simulation Environment (Felipe S. S. Schneider)
- New bridge to PySCF (Amanda Dumi)
- Other minor improvements and bug fixes, see changelog for details
cclib-v1.6.3
Summary of changes since last version
- New bridge to Psi4 (Felipe S. S. Schneider)
- New attributes zpve (kuriba) and for electric transition dipoles (mwykes)
- Support fuzzy matching of attribute in ccget script
- Other minor improvements and bug fixes, see changelog for details