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Update docs manually after v1.7.1 release (with sphinx 3.5.4 and RTD theme 0.5.1)
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‎_sources/attributes.rst.txt‎

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===================== ==================================================================== ================ ========================
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Name Description Units Data type
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===================== ==================================================================== ================ ========================
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===================== ==================================================================== ================ ================================
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Name Description Units Data type
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===================== ==================================================================== ================ ================================
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`aonames`_ atomic orbital names list of strings
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`aooverlaps`_ atomic orbital overlap matrix array of rank 2
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`atombasis`_ indices of atomic orbitals on each atom list of lists
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`coreelectrons`_ number of core electrons in atom pseudopotentials array of rank 1
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`dispersionenergies`_ a molecular dispersion energy corrections eV array of rank 1
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`enthalpy`_ sum of electronic and thermal enthalpies hartree/particle float
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`entropy`_ entropy hartree/particle float
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`entropy`_ entropy (float, hartree/ particle*kelvin
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`etenergies`_ energies of electronic transitions 1/cm array of rank 1
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`etoscs`_ oscillator strengths of electronic transitions array of rank 1
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`etdips`_ electric transition dipoles of electronic transitions ebohr array of rank 2
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`natom`_ number of atoms integer
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`nbasis`_ number of basis functions integer
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`nmo`_ number of molecular orbitals integer
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`nmrtensors`_ Nuclear magnetic resonance chemical shielding tensors dict of dicts of array of rank 2
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`nocoeffs`_ natural orbital coefficients array of rank 2
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`nooccnos`_ natural orbital occupation numbers array of rank 1
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`nsocoeffs`_ natural spin orbital coefficients list of array of rank 2
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`pressure`_ pressure used for Thermochemistry atm float
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`scancoords`_ geometries of each scan step angstroms array of rank 3
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`scanenergies`_ energies of potential energy surface list
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`scannames`_ names of varaibles scanned list of strings
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`scanparm`_ values of parameters in potential energy surface list of lists
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`scannames`_ names of variables scanned list of strings
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`scanparm`_ values of parameters in potential energy surface list of tuples
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`scfenergies`_ molecular electronic energies after SCF (Hartree-Fock, DFT) eV array of rank 1
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`scftargets`_ targets for convergence of the SCF array of rank 2
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`scfvalues`_ current values for convergence of the SCF list of arrays of rank 2
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`vibrmasses`_ reduced masses of vibrations daltons array of rank 1
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`vibsyms`_ symmetries of vibrations list of strings
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`zpve`_ zero-point vibrational energy correction hartree/particle float
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===================== ==================================================================== ================ ========================
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===================== ==================================================================== ================ ================================
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.. _`aonames`: data_notes.html#aonames
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.. _`aooverlaps`: data_notes.html#aooverlaps
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.. _`natom`: data_notes.html#natom
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.. _`nbasis`: data_notes.html#nbasis
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.. _`nmo`: data_notes.html#nmo
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.. _`nmrtensors`: data_notes.html#nmrtensors
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.. _`nocoeffs`: data_notes.html#nocoeffs
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.. _`nooccnos`: data_notes.html#nooccnos
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.. _`nsocoeffs`: data_notes.html#nsocoeffs

‎_sources/attributes_dev.rst.txt‎

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===================== ==================================================================== ================ ========================
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Name Description Units Data type
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===================== ==================================================================== ================ ========================
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===================== ==================================================================== ================ ================================
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Name Description Units Data type
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===================== ==================================================================== ================ ================================
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`aonames`_ atomic orbital names list of strings
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`aooverlaps`_ atomic orbital overlap matrix array of rank 2
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`atombasis`_ indices of atomic orbitals on each atom list of lists
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`coreelectrons`_ number of core electrons in atom pseudopotentials array of rank 1
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`dispersionenergies`_ a molecular dispersion energy corrections eV array of rank 1
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`enthalpy`_ sum of electronic and thermal enthalpies hartree/particle float
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`entropy`_ entropy hartree/particle float
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`entropy`_ entropy (float, hartree/ particle*kelvin
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`etenergies`_ energies of electronic transitions 1/cm array of rank 1
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`etoscs`_ oscillator strengths of electronic transitions array of rank 1
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`etdips`_ electric transition dipoles of electronic transitions ebohr array of rank 2
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`natom`_ number of atoms integer
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`nbasis`_ number of basis functions integer
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`nmo`_ number of molecular orbitals integer
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`nmrtensors`_ Nuclear magnetic resonance chemical shielding tensors dict of dicts of array of rank 2
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`nocoeffs`_ natural orbital coefficients array of rank 2
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`nooccnos`_ natural orbital occupation numbers array of rank 1
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`nsocoeffs`_ natural spin orbital coefficients list of array of rank 2
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`pressure`_ pressure used for Thermochemistry atm float
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`scancoords`_ geometries of each scan step angstroms array of rank 3
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`scanenergies`_ energies of potential energy surface list
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`scannames`_ names of varaibles scanned list of strings
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`scanparm`_ values of parameters in potential energy surface list of lists
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`scannames`_ names of variables scanned list of strings
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`scanparm`_ values of parameters in potential energy surface list of tuples
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`scfenergies`_ molecular electronic energies after SCF (Hartree-Fock, DFT) eV array of rank 1
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`scftargets`_ targets for convergence of the SCF array of rank 2
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`scfvalues`_ current values for convergence of the SCF list of arrays of rank 2
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`vibrmasses`_ reduced masses of vibrations daltons array of rank 1
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`vibsyms`_ symmetries of vibrations list of strings
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`zpve`_ zero-point vibrational energy correction hartree/particle float
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===================== ==================================================================== ================ ========================
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===================== ==================================================================== ================ ================================
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.. _`aonames`: data_notes.html#aonames
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.. _`aooverlaps`: data_notes.html#aooverlaps
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.. _`natom`: data_notes.html#natom
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.. _`nbasis`: data_notes.html#nbasis
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.. _`nmo`: data_notes.html#nmo
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.. _`nmrtensors`: data_notes.html#nmrtensors
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.. _`nocoeffs`: data_notes.html#nocoeffs
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.. _`nooccnos`: data_notes.html#nooccnos
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.. _`nsocoeffs`: data_notes.html#nsocoeffs

‎_sources/changelog.rst.txt‎

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Changelog
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=========
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Changes in cclib-1.7.1
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----------------------
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**Features**
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* New parser: formatted checkpoint files
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* New attribute: nmrtensors for nuclear magnetics resonance chemical shielding tensors (Jonathon Vandezande)
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* Support atomcharges and atomspins for APT charges in Gaussian (Elliot Farrar)
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* Support scannames and scanparms for ORCA logfiles
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* Support geometry optimization output and metadata in Turbomole (Oliver Lee)
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* Support moments, homos, mosyms, and moenergies in Turbomole (Oliver Lee)
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* Support mpenergies and ccenergies in Turbomole (Oliver Lee)
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* Support excited state attributes for TD-DFT, CC2 and ADC(2) methods in Turbomole (Oliver Lee)
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* Support scfenergies, grad, hessian, atommasses, etenergies and etsyms for fchk output (Javier Cerezo)
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* Support zpve for QChem, GAMESS, Psi4, Jaguar, ORCA, DALTON, ADF, GAMESSUK, Molcas and Molpro
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* Support walltime and cpu time metadata for QChem output (Amanda Dumi)
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* Support walltime and cpu time metadata for Gaussian output (Ellior Farrar)
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* Support point group metadata in DALTON
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* Plumbed through gbasis and mocoeffs to pyscf bridge (Amanda Dumi)
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* Added MO symmetry to Molden writer (Amanda Dumi)
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**Bugfixes**
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* Improved parsing and testing enthalpy and freeenergy (Felipe Schneider)
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* Fixed parsing ONION output for Gaussian (Elliot Farrar)
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* Fixed parsing of GAMESS logfiles with more than 100 SCF iterations (simonaxelrod)
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* Fixed parsing of very long (10K+) ORCA logfiles (Alex Maldonado)
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* Fixed parsing of Turbomole outputs that don't compute SCF energies (Oliver Lee)
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* Fixed parsing natural charges in Gaussian output
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* Fixed parsing vibrational analysis (last, not first) in QChem
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* Fixed indices for open shell systems in QChem (Hubert Weißmann)
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* Cleaned up Turbomole unit test logfiles (froessler)
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* Updated documentation for grads (Cyrille Lavigne)
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Changes in cclib-1.7
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--------------------
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**Features**
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* Dropping support for Python 2
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* SciPy is now a hard dependency for cclib
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* New parser: formatted checkpoint files (QChem only right now)
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**Bugfixes**
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