REL: Prepare for the QMFlows 0.12.0 release

Author: Bas van Beek

CHANGELOG.md

@@ -1,7 +1,24 @@
-# Version 0.11.3 (unreleased)
+# Version 0.12.0 (13/04/2022)
 
 ## New
- * *placeholder*.
+ * Add support for parsing CP2K basis sets consisting of multiple exponent sets.
+
+## Changed
+ * Removed the upper version bounds of ``noodles`` and ``pyparsing``.
+ * Remove MO padding when the requested MO range in CP2K is larger than the number of available MOs.
+ * Restructured the layout of the QMFlows' submodules; the old layout has been deprecated.
+  * The nested sub-modules ``qmflows.packages``, ``.parsers`` and ``.templates``
+    have been flatened somewhat.
+  * Removal of the ``qmflows.settings`` module; the `Settings` class should
+    be imported from the main ``qmflows`` namespace.
+  * Renaming the ``qmflows.parsers.cp2k.cp2KBasisParser`` function to ``cp2k_basis_parser``.
+  * Removal of the ``registry``, ``load_properties``, ``SerMolecule`` and ``SerSettings``
+    functions from the `qmflows.packages` namespace.
+  * Moving the ``example_freqs``, ``example_H2O2_TS``, ``example_generic_constraints`` and
+    ``example_partial_geometry_opt`` functions from ``qmflows`` to the ``qmflows.examples`` namespace.
+
+## Fix
+ * Do not extract the CP2K version via ``cp2k.popt --version``, read it directly from the .out file.
 
 
 # Version 0.11.2 (07/01/2022)

CITATION.cff

@@ -22,7 +22,7 @@ keywords:
  - materials-science
  - python
  - Workflows
-version: '0.10.0'
-date-released: 2020-03-XX  # Insert day
+version: '0.12.0'
+date-released: 2022-04-13  # YYYY-MM-DD
 repository-code: https://github.com/SCM-NV/qmflows
-license: "LGPL-3.0"
+license: "LGPL-3.0"

docs/conf.py

@@ -68,9 +68,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = '0.11'
+version = '0.12'
 # The full version, including alpha/beta/rc tags.
-release = '0.11.3'
+release = '0.12.0'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

src/qmflows/_version.py

@@ -1,3 +1,3 @@
 """The QMFlows version."""
 
-__version__ = "0.11.3"
+__version__ = "0.12.0"