tag:github.com,2008:https://github.com/cclib/cclib/releases 2024-04-30T18:49:07Z tag:github.com,2008:Repository/15514912/v2.0a1 2024-05-01T14:04:44Z <p>The first preliminary release of v2.0 that corresponds to our upcoming paper.</p> <p>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.</p> github-actions[bot] tag:github.com,2008:Repository/15514912/v1.8.1 2024-03-18T16:51:30Z <p><strong>Summary of changes since last version</strong></p> <ul> <li>New parser: xTB</li> <li>Support parsing number of CPUs and memory used for Gaussian, ORCA, and Turbomole</li> <li>New attributes for the NBO parser</li> <li>Tested support for Python 3.8 through 3.11</li> <li>Many developer-facing improvement and several fixes, see <a href="https://github.com/cclib/cclib/blob/release-1.8.1/doc/sphinx/changelog.rst">changelog</a> for details</li> </ul> github-actions[bot] tag:github.com,2008:Repository/15514912/v1.8.1rc2 2024-03-12T04:06:38Z No content. github-actions[bot] tag:github.com,2008:Repository/15514912/v1.8.1rc1 2024-03-03T17:50:56Z No content. github-actions[bot] tag:github.com,2008:Repository/15514912/v1.8 2023-08-25T02:55:40Z <p><strong>Summary of changes since last version</strong></p> <ul> <li>[GSoC 2023] New language bindings: Julia (<a href="https://github.com/cclib/Cclib.jl">https://github.com/cclib/Cclib.jl</a>)</li> <li>[GSoC 2023] New parsers: GAMESS *.dat and NBO</li> <li>New attributes: nmrcouplingtensors for NMR spin-spin couplings, rotconsts for rotational constants</li> <li>New method: compute CM5 charges</li> <li>Added metadata support for solvent parameters and excited state methods</li> <li>Expanded attributes supported for MOLDEN writer</li> <li>Many additional improvements and fixes, see changelog for details</li> </ul> berquist tag:github.com,2008:Repository/15514912/v1.7.2 2024-02-21T01:36:13Z <p><strong>Summary of change since last version</strong></p> <ul> <li>Support for excited states, vibrational frequency and thermochemistry for NWChem</li> <li>Better metadata support for point group detection</li> <li>Several other improvements and fixes, see changelog for details</li> </ul> langner tag:github.com,2008:Repository/15514912/v.1.7.2 2022-06-28T22:21:15Z <p>cclib-v1.7.2</p> langner tag:github.com,2008:Repository/15514912/v1.7.1 2021-09-22T04:12:21Z <p><strong>Summary of change since last version</strong></p> <ul> <li>New parser: formatted checkpoint files</li> <li>New attribute: nmrtensors for nuclear magnetics resonance chemical shielding tensors</li> <li>Many additional improvements and fixes, see changelog for details</li> </ul> langner tag:github.com,2008:Repository/15514912/v1.7 2021-09-22T00:43:21Z <p><strong>Summary of changes since last version</strong></p> <ul> <li>Dropping support for Python 2</li> <li>SciPy is now a hard dependency for cclib</li> <li>Several minor improvements, see changelog for details</li> </ul> langner tag:github.com,2008:Repository/15514912/v1.6.4 2020-10-21T00:53:49Z <p><strong>Summary of changes since last version</strong></p> <ul> <li>[GSOC2020] New methods: Bader's QTAIM, Bickelhaupt, Stockholder, Hirshfeld, and DDEC6 partial charges (Minsik Cho)</li> <li>[GSOC2020] New bridge to Horton (Minsik Cho)</li> <li>New bridge to Atomic Simulation Environment (Felipe S. S. Schneider)</li> <li>New bridge to PySCF (Amanda Dumi)</li> <li>Other minor improvements and bug fixes, see changelog for details</li> </ul> langner