See cclib/cclib@f5954d9 from refs/heads/master

Author: cclib

.buildinfo

@@ -0,0 +1,4 @@
+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: 0d39ca032e814fd361b8c06cea916e59
+tags: 645f666f9bcd5a90fca523b33c5a78b7

.gitmodules

@@ -1 +0,0 @@
-

.nojekyll

@@ -12,7 +12,7 @@
     `ccenergies`_         molecular energies with Coupled-Cluster corrections                  eV               array of rank 2
     `charge`_             net charge of the system                                                              integer
     `coreelectrons`_      number of core electrons in atom pseudopotentials                                     array of rank 1
-    `dispersionenergies`_ a molecular dispersion energy corrections                            eV               array of rank 1
+    `dispersionenergies`_ dispersion energy corrections                                        eV               array of rank 1
     `enthalpy`_           sum of electronic and thermal enthalpies                             hartree/particle float
     `entropy`_            entropy (float, hartree/                                                              particle*kelvin
     `etenergies`_         energies of electronic transitions                                   1/cm             array of rank 1

_sources/attributes.rst.txt

@@ -12,7 +12,7 @@
     `ccenergies`_         molecular energies with Coupled-Cluster corrections                  eV               array of rank 2
     `charge`_             net charge of the system                                                              integer
     `coreelectrons`_      number of core electrons in atom pseudopotentials                                     array of rank 1
-    `dispersionenergies`_ a molecular dispersion energy corrections                            eV               array of rank 1
+    `dispersionenergies`_ dispersion energy corrections                                        eV               array of rank 1
     `enthalpy`_           sum of electronic and thermal enthalpies                             hartree/particle float
     `entropy`_            entropy (float, hartree/                                                              particle*kelvin
     `etenergies`_         energies of electronic transitions                                   1/cm             array of rank 1
@@ -45,6 +45,7 @@
     `nbasis`_             number of basis functions                                                             integer
     `nmo`_                number of molecular orbitals                                                          integer
     `nmrtensors`_         Nuclear magnetic resonance chemical shielding tensors                                 dict of dicts of array of rank 2
+    `nmrcouplingtensors`_ Nuclear magnetic resonance spin-spin coupling tensors                                 dict of dicts of array of rank 2
     `nocoeffs`_           natural orbital coefficients                                                          array of rank 2
     `nooccnos`_           natural orbital occupation numbers                                                    array of rank 1
     `nsocoeffs`_          natural spin orbital coefficients                                                     list of array of rank 2
@@ -53,6 +54,7 @@
     `optstatus`_          optimization status for each set of atomic coordinates                                array of rank 1
     `polarizabilities`_   (dipole) polarizabilities, static or dynamic                                          list of arrays of rank 2
     `pressure`_           pressure used for Thermochemistry                                    atm              float
+    `rotconsts`_          rotational constants                                                 GHz              array of rank 2
     `scancoords`_         geometries of each scan step                                         angstroms        array of rank 3
     `scanenergies`_       energies of potential energy surface                                                  list
     `scannames`_          names of variables scanned                                                            list of strings
@@ -118,6 +120,7 @@
 .. _`nbasis`: data_notes.html#nbasis
 .. _`nmo`: data_notes.html#nmo
 .. _`nmrtensors`: data_notes.html#nmrtensors
+.. _`nmrcouplingtensors`: data_notes.html#nmrcouplingtensors
 .. _`nocoeffs`: data_notes.html#nocoeffs
 .. _`nooccnos`: data_notes.html#nooccnos
 .. _`nsocoeffs`: data_notes.html#nsocoeffs
@@ -126,6 +129,7 @@
 .. _`optstatus`: data_notes.html#optstatus
 .. _`polarizabilities`: data_notes.html#polarizabilities
 .. _`pressure`: data_notes.html#pressure
+.. _`rotconsts`: data_notes.html#rotconsts
 .. _`scancoords`: data_notes.html#scancoords
 .. _`scanenergies`: data_notes.html#scanenergies
 .. _`scannames`: data_notes.html#scannames

_sources/attributes_dev.rst.txt

@@ -75,6 +75,7 @@ To calculate partial charges that require pro-atomic densities, follow the steps
 Then read in the densities as below to calculate Hirshfeld or Hirshfeld-like charges:
 
 .. _`Python interface`: https://theochem.github.io/horton/2.1.0/user_postproc_aim.html#python-interface-to-the-partitioning-code
+.. _`Building proatomic database`: https://theochem.github.io/horton/2.1.0/user_postproc_aim.html#horton-atomdb-py-build-a-pro-atom-database
 
 .. code-block:: python
 

_sources/bridge.rst.txt

@@ -4,6 +4,23 @@
 Changelog
 =========
 
+Changes in cclib-1.7.2
+----------------------
+
+**Features**
+
+    * Support vibfreqs, vibirs, etenergies, etsyms, etoscs and etsecs for NWChem (BenoitDemota)
+    * Support temperature, pressure, enthalpy, entropy, zpve and electronic_thermal_energy for NWChem (BenoitDamota)
+    * Better metadata support for point group detection
+    * Updated code and test file versions to QChem 5.4 and ORCA 5.0
+
+**Bugfixes**
+
+    * Fixed parsing mpenergies for optimization for Turbomole (Oliver Lee)
+    * Fixed ccenergies for Gaussian (Oliver Lee)
+    * Fixed oscillator strengths for ORCA (Felix Plasser)
+    * Fixed units of parsed MO energies for fchk
+
 Changes in cclib-1.7.1
 ----------------------