Releases: cclib/cclib
Releases · cclib/cclib
cclib-v1.6.2
Summary of changes since last version
- Molden writer now supports ghost atoms (Shiv Upadhyay)
- Updated regression testing framework (Amanda Dumi, Shiv Upadhyay)
- Fixed parsing ORCA output in several cases (Felix Plasser)
- Other minor improvements and bug fixes
cclib-v1.6.1
Summary of changes since last version
- New attributes nsocoeffs and nsooccnos for natural spin orbital coefficients (Shiv Upadhyay)
- New methods for alpha and beta electron counts (Jaime Rodríguez-Guerra)
- Support coreelectrons attribute in Molcas (Kunal Sharma)
- Support etoscs for response calculations in Dalton (Peter Reinholdt)
- Updated testing framework (Jaime Rodríguez-Guerra, Maxim Stolyarchuk and others)
- Many other minor improvements and bug fixes from Alessandro Genova. Felipe S. S. Schneider and others
cclib-v1.6
Summary of changes since last version
- New parser: cclib can now parse Molcas files (Kunal Sharma)
- New parser: cclib can now parse Turbomole files (Christopher Rowley, Kunal Sharma)
- New script: ccframe writes data table files from logfiles (Felipe Schneider)
- Support time attribute and BOMD output in Gaussian, NWChem, ORCA and QChem
- Support package version in metadata for most parsers
- Many other minor improvements and bug fixes from Jonathon Vandezande, Jaime Rodríguez-Guerra and others
cclib-v1.5.3
Summary of changes since last version
- New attribute transprop for electronic transitions
- Support grads attribute in Psi4 and Molpro
- Support optstatus for IRCs and in Psi4
- Updated test file versions to Gaussian16
- Many other minor improvements and bug fixes
cclib-v1.5.2
Summary of changes since last version
- Support for writing Molden and WFX files
- Support for thermochesmitry attributes in ORCA
- Support for chelpg atomic charges in ORCA
- Many other minor improvements and bug fixes
cclib-v1.5.1
Summary of changes since last version
- New attribute polarizabilities for static or dynamic dipole polarizability
- New attribute pressure for thermochemistry
- Detecting closed shells in parsed data
- Support for Python 3.6
cclib-v1.5
Summary of changes since last version
- Support for both reading and writing CJSON (Sanjeed Schamnad)
- New parser: cclib can now parse MOPAC files (Geoff Hutchison)
- New attribute time tracks coordinated for dynamics jobs (Ramon Crehuet)
- New attribute metadata holds miscellaneous information not in other attributes (bwang2453)
- Extract moments attribute for Gaussian (Geoff Hutchison)
- Extract atombasis for ADF in simple cases (Felix Plaser)
- License change to BSD 3-Clause License
cclib-v1.4.1
Maintenance release that also includes preliminary support for writing CJSON.
Note: this release tag might contain some commits from #249 or other pull requests in its history.
cclib-v1.4
Summary of changes since cclib 1.3.1
- New parser: cclib can now parse DALTON files
- New parser: cclib can now parse ORCA files
- New attribute optstatus for status during geometry optimizations and scans
- Improvements to the unit test and regression suites
- Support for Python 3.5
- Many bugfixes and patches thanks to Sagar Gaur, mwykes, Martin Peeks and others
Note: this release tag might contain some commits from #249 or other pull requests in its history.
cclib-v1.3.2
Minor fixes for compatibility with Python 3.2