See cclib/cclib@0b32d81 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: 7c315bf3cffc1c308fda5e817e3bc49d
+config: 3d2c8a201df3c7a2e2df193545473abb
 tags: 645f666f9bcd5a90fca523b33c5a78b7

_sources/attributes_dev.rst.txt

@@ -51,7 +51,7 @@ Couldn't find cython becke routine
     `nooccnos`_           natural orbital occupation numbers                                                    array of rank 1
     `nsocoeffs`_          natural spin orbital coefficients                                                     list of array of rank 2
     `nsooccnos`_          natural spin orbital occupation numbers                                               list of array of rank 1
-    `optdone`_            flags whether an optimization has converged                                           List
+    `optdone`_            flags whether an optimization has converged                                           list of int
     `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

_sources/bridge.rst.txt

@@ -12,11 +12,10 @@ The following bridges in cclib allow using the parsed data to perform further an
 horton
 ------
 
-`Horton`_ bridge in cclib supports conversion of cclib's ccData object to horton's IOData object and vice versa. This bridge is useful in performing additional population analyses using the data parsed using cclib.
+The horton bridge in cclib supports conversion of cclib's ccData object to horton's IOData object and vice versa. This bridge is useful in performing additional population analyses using the data parsed using cclib.
 Before invoking the bridge function, ccData object should be prepared first by reading in previous calculations, following the procedures introduced in `how to parse`_ section.
 Then, ``ccData`` object can be passed into the bridge function ``makehorton``. Following code block is an example that performs the conversion:
 
-.. _`Horton`: http://theochem.github.io/horton/2.1.1/
 .. _`how to parse`: how_to_parse.html
 
 .. code-block:: python
@@ -74,7 +73,6 @@ An example code below demonstrates how Hirshfeld charges can be calculated based
 To calculate partial charges that require pro-atomic densities, follow the steps in `Building proatomic database`_ section in horton documentation.
 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/changelog.rst.txt

@@ -4,6 +4,41 @@
 Changelog
 =========
 
+Changes in cclib-1.8.1
+----------------------
+
+**Features**
+
+    * New parser: xTB (Andrew S. Rosen, Omri Abarbanel, #789, #1129, #1296)
+    * Support parsing number of CPUs and memory used for Gaussian, ORCA, and Turbomole (#1271, #1277)
+    * New attributes for the NBO parser (Weronika Zak, #1012, #1251)
+    * Remove obsolete Qt4Progress (#1285, #1315)
+    * Only keep the Sphinx version of the changelog (#1254, #1352)
+    * Stop using Read the Docs (#1267, #1312)
+    * Don't require specific versions of PySCF and Biopython optional dependencies (#1344)
+
+**Bugfixes**
+
+    * Fix parsing aooverlaps from GAMESS (#1278)
+    * Fix ORCA excited states sometimes not being printed identically across sections (#1276)
+    * Make writing ASE objects more robust to missing cclib attributes (Andrew S. Rosen, #1299, #1300)
+    * Fix writing freeenergy to ASE objects (Andrew S. Rosen, #1319, #1320)
+
+**Developer facing changes**
+
+    * Completely migrate from ``unittest`` to ``pytest`` (#648, #649, #766, #1309, #1346)
+    * Apply and enforce ruff for code formatting using pre-commit (Anselm Hahn, #536, #1122, #1303, #1306, #1307, #1310)
+    * Migrate to ``pyproject.toml`` from ``setup.py`` for package installation (#833, #1180, #1311, #1327, #1328, #1382)
+    * Handle nested dictionaries in setting attributes (Weronika Zak, #1257, #1258)
+    * Update developer guidelines (#1355)
+    * Drop 3.7 and add 3.11 to test suite (#1305)
+    * Automate versioning and pushing releases to PyPI (#1363, #1373, #1374)
+    * Add Dependabot for keeping GitHub Actions up to date (#1329, #1337)
+    * Update copyright years to 2024 with pre-commit enforcement (#1349)
+    * Remove obsolete UTF-8 pragmas in Python files (#1350)
+    * Fix warning about missing file for a Q-Chem regression test (#1338)
+    * Continuous integration fixes for pyquante2 (#997, #1263, #1301, #1304)
+
 Changes in cclib-1.8
 --------------------
 
@@ -108,8 +143,8 @@ Changes in cclib-1.7.1
 
 **Bugfixes**
 
-* Improved parsing and testing enthalpy and freeenergy (Felipe Schneider)
-* Fixed parsing ONION output for Gaussian (Elliot Farrar)
+* Improved parsing and testing enthalpy and freeenergy (Felipe S. S. Schneider)
+* Fixed parsing ONIOM output for Gaussian (Elliot Farrar)
 * Fixed parsing of GAMESS logfiles with more than 100 SCF iterations (simonaxelrod)
 * Fixed parsing of very long (10K+) ORCA logfiles (Alex Maldonado)
 * Fixed parsing of Turbomole outputs that don't compute SCF energies (Oliver Lee)
@@ -235,7 +270,7 @@ Changes in cclib-1.6
 
 * 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)
+* New script: ccframe writes data table files from logfiles (Felipe S. S. Schneider)
 * New method: stoichiometry builds the chemical formula of a system (Jaime Rodríguez-Guerra)
 * Support package version in metadata for most parsers
 * Support time attribute and BOMD output in Gaussian, NWChem, ORCA and QChem
@@ -447,7 +482,7 @@ Changes in cclib-1.2
 * Ignore Unicode errors in logfiles
 * Handle Gaussian jobs with terse output (basis set count not reported)
 * Handle Gaussian jobs using IndoGuess (Scott McKechnie)
-* Handle Gaussian file with irregular ONION gradients (Tamilmani S)
+* Handle Gaussian file with irregular ONIOM gradients (Tamilmani S)
 * Handle ORCA file with SCF convergence issue (Melchor Sanchez)
 * Handle Gaussian file with problematic IRC output (Clyde Fare)
 * Handle ORCA file with AM1 output (Julien Idé)