See cclib/cclib@3eed5b9 from refs/heads/master

Author: cclib

.buildinfo

@@ -1,4 +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
+config: 7c315bf3cffc1c308fda5e817e3bc49d
 tags: 645f666f9bcd5a90fca523b33c5a78b7

_sources/attributes.rst.txt

@@ -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/changelog.rst.txt

@@ -4,6 +4,70 @@
 Changelog
 =========
 
+Changes in cclib-1.8
+--------------------
+
+**Features**
+
+    * [GSoC 2023] New language bindings: Julia (Victor Hugo Cano Gil, #1053, https://github.com/cclib/Cclib.jl)
+    * [GSoC 2023] New parser: NBO (Weronika Zak, #1230, #1233, #1244)
+    * [GSoC 2023] New parser: GAMESS *.dat (Weronika Zak, #1208, #1214, #1229)
+    * New attribute: nmrcouplingtensors for NMR spin-spin couplings, initially from ORCA (#125, #1191)
+    * New attribute: rotconsts for rotational constants, initially from Gaussian (Mark Payne, #1054)
+    * New method: compute CM5 charges (Sai Murali Karthik Putcha, #676, #852, #1136)
+    * Support parsing atomcoords for more DALTON calculation types (#641, #1237)
+    * Be less restrictive in parsed data attributes required for Open Babel bridge (#641, #1236)
+    * Support parsing implicit solvation parameters from Gaussian, ORCA, QChem, and Turbomole (#1171, #1217, #1232)
+    * Support parsing excited state method from Gaussian, ORCA, and Turbomole (#1171, #1219)
+    * Support parsing post-HF excited states from ORCA (#1168)
+    * Support parsing Hessian from DALTON, GAMESS, NWChem, and Psi4 (#1199, #1200, #1201, #1202)
+    * Support parsing Psi4 1.7 (Dustin Wheeler, #1185, #1210)
+    * Support writing vibrational frequency attributes to MOLDEN (#1127, #1132)
+    * Support writing natural orbitals instead of canonical MOs to MOLDEN (#948)
+    * Support parsing Hirshfeld and CM5 charges from Gaussian, ORCA, and QChem (#1137)
+    * Support parsing CCSD(T) energies from ORCA and Psi4 (#1194, #1195)
+    * Support parsing NWChem 7.0 (#1131, #1133, #1188)
+    * Support parsing atommasses and vibdisps from NWChem (#1131, #1198)
+    * Support parsing Hartree-Fock and semiempirical excited states from ORCA (#1187, #1189)
+    * Support parsing etsyms from ORCA (#1166)
+    * Support parsing timing information from Gaussian, ORCA, and Turbomole (#1167)
+    * Support parsing methods and basis set from ORCA (#1170)
+    * Support parsing excited state using in geometry optimization from Gaussian (#1149, #1151)
+    * Support parsing etmagdips from Turbomole (#1139)
+
+**Bugfixes**
+
+    * Fix edge case of XYZ files being interpreted as Turbomole outputs (#1207, #1238)
+    * Fix units for calculating nuclear repulsion energy (migatt, #1241, #1242, #1243)
+    * Fix infrastructure for reading CJSON (#1222, #1234)
+    * Fix edge cases when parsing certain Turbomole outputs (#1174, #1197, #1220, #1222)
+    * Fix precision in parsing Hirshfeld charges from ORCA (#1209, #1213)
+    * Fix parsing Hessian from formatted checkpoint files (#1204)
+    * Fix parsing etoscs for ORCA calculations with spin-orbit coupling (#1172)
+    * Fix parsing mocoeffs with non-standard population printing from Gaussian (#1162, #1169)
+    * Fix possible infinite loop in DDEC6 method (#1165)
+    * Improve checking of mpenergies in Gaussian (#1163, #1164)
+    * Fix sign of atomcharges in NWChem (#1156)
+    * Update core developers in documentation (#1144)
+
+**Developer facing changes**
+
+    * Update copyright years to 2023 (#1245, #1246)
+    * Be more flexible in extend_attribute (Weronika Zak, #1224, #1228)
+    * Fix automatically updating both cclib.github.io and cclib.readthedocs.io and testing docs build (#709, #1154, #1158, #1203, #1216, #1223, #1227)
+    * Initial Black and isort configuration (#1211)
+    * Support development using Dev Containers (#1212)
+    * Use raw string in regular expression (#1206)
+    * More comprehensive testing of coupled cluster energies (#1196)
+    * Continue migration from unittest to pytest (#1181, #1182, #1183, #1184, #1186)
+    * Add type annotations to most functions and methods (#1179)
+    * More idiomatic checking of None (#991, #1178)
+    * Fix installation of pyquante2 in cclib environments (#1176)
+    * Test Python 3.9 and 3.10 (#1175)
+    * Increase minimum supported Python version to 3.7 (#1157, #1159, #1160, #1161)
+    * Modularize atomcharges testing (#1152)
+    * Update code coverage Action version (#1095)
+
 Changes in cclib-1.7.2
 ----------------------