* ccopen now supports any file-like object with a read() method, so it * A number of improvements for GAMESS support * Fix parsing of ORCA calculation (Marius Retegan) * Handle parsing Firefly calculations that fail * ADF versions > 2007 no longer print overlap info by default * Handle Gaussian calculations with >999 basis functions * Handle multiple pseudopotentials in Gaussian03 (Tiago Silva)
* Some Gaussian09 calculations were missing atomnos (Marius Retegan) * Handle triplet PM3 calculations in Gaussian03 (Greg Magoon)
The number of linearly independent basis functions over the * Added support for Gaussian geometry optimisations that change * New attribute atommasses - atomic masses in Dalton * Handle Gaussian files with more than 99 atoms having pseudopotentials
OPENBABEL ZMATRIX OUTPUT PATCH
* Apply patch from Chengju Wang to handle GAMESS calculations with more * Fix problem parsing vibrational frequency information in recent * Support Firefly calculations where nmo != nbasis (Pavel Solntsev)
OPENBABEL ZMATRIX OUTPUT LICENSE
* Add more explicit license notices, and allow LGPL versions after 2.1 * Handle Gaussian MO energies that are printed as a row of asterisks * Allow spin unrestricted calculations to use the fragment MO overlapsĬorrectly for the MPA and CDA calculations * ORCA scfenergies not parsed if COSMO solvent effects included * Fix missing final scfenergy for ORCA where a specific number of SCF * Fix missing final scfenergy in ADF geometry optimisations * Fix problem parsing vibrational frequencies in some GAMESS-US files * Vibrational displacement vectors missing for Gaussian 09 (Bj?rn * Handle coupled cluster energies in Gaussian 09 (Bj?rn Dahlgren) * Extract PES information: scanenergies, scancoords, scanparm, scannames * New thermodynamic attributes: freeenergy, temperature, enthalpy * New attribute atomspins extracts Mulliken and Lowdin atomic spin * New attribute atomcharges extracts Mulliken and Lowdin atomic * Support ONIOM calculations in Gaussian (Karen Hemelsoet) * Handle GAMESS-US output with irregular frequency format (Andrew Warden) * Handle ORCA file with AM1 output (Julien Id?) * Handle Gaussian file with problematic IRC output (Clyde Fare) * Handle ORCA file with SCF convergence issue (Melchor Sanchez) * Handle Gaussian file with irregular ONION gradients (Tamilmani S) * Handle Gaussian jobs using IndoGuess (Scott McKechnie) * Handle Guassian jobs with terse output (basis set count not reported) * Updated test file versions to ADF2013.01, GAMESS-US 2012, * New attribute optdone flags converged geometry optimization * Extract natural atom charges for Gaussian (Fedor Zhuravlev) * Extract vibrational displacements for ORCA * Transition to Python 3 (Python 2.7 will still work) * Use UTF-8 encodings for files that need them (Matt Ernst) * Fix parsing of Gaussian jobs with fragments and ONIOM output * Handle ORCA singlet-only TD calculations (May A.) * Handle Gaussian jobs with stars in output (Russell Johnson, NIST) * Handle GAMESS-US file with LZ value analysis (Martin Rahm) * Updated test file versions to GAMESS-UK 8.0 * Replaced PC-GAMESS test files with newer Firefly versions * Add -verbose and -future options to ccget and parsers * Attribute optdone reverted to single Boolean value by default * Handle Gaussian basis set output with GFPRINT keyword * New method: Nuclear (currently calculates the repulsion energy) * New parser: cclib can now parse QChem files (by Eric Berquist) * New parser: cclib can now parse Psi (versions 3 and 4) files * New parser: cclib can now parse NWChem files ( ) Updated to version: p圓9-cclib-1.3nb1ĬVS history: ( Expand) 00:11:10 by Kamel Ibn Aziz Derouiche | Files touched by this commit (5).( ) Updated to version: p圓10-cclib-1.3nb1.The results of computational chemistry packages. wip/py-cclib, Parsers and algorithms for computational chemistry īranch: CURRENT, Version: 1.3nb1, Package name: p圓10-cclib-1.3nb1, Maintainer: jihbed.research cclib is an open source library, written in Python, for parsing and interpreting
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