From a33d12ad941c49a16cf14415e7ae17cacce6b720 Mon Sep 17 00:00:00 2001 From: Bas van Beek <43369155+BvB93@users.noreply.github.com> Date: Fri, 13 Nov 2020 14:27:39 +0100 Subject: [PATCH] REL: Auto-FOX 0.8.8 (#146) * REL: Version bump: 0.8.7 -> 0.8.8 * REL, DOC: Updated the changelog for 0.8.8 * STY: Various style fixes --- CHANGELOG.rst | 28 +++++++++++++++++++++------- FOX/__version__.py | 2 +- README.rst | 2 +- docs/conf.py | 2 +- 4 files changed, 24 insertions(+), 10 deletions(-) diff --git a/CHANGELOG.rst b/CHANGELOG.rst index bc3d5d9a..bc1cdf81 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -6,20 +6,34 @@ All notable changes to this project will be documented in this file. This project adheres to `Semantic Versioning `_. +0.8.8 +***** +* Added recipes for calculating time-resolved angular/radial distribution functions. +* Various documentation-related updates. +* The order in wich atom-pair/-triplet based parameters are provided is now irrelevant. + For example ``Cd Se`` and ``Se Cd`` are now treated as equivalent, as well as + ``O C H`` and ``H C O`` (but not ``O H C``). +* Fixed an issue where guessed parameters were not properly parsed. +* Relaxed the PLAMS version requirement. +* Log all local variables whenever an exception is encountered. +* Move the ARMC test files to their own repo. +* Export parameter metadata to the .hdf5 file. + + 0.8.7 ***** -* Moved from `PRMContainer.__dict__` to a `PRMContainer.__slots__` based class structure. -* Cleaned up the `PRMContainer` code; updated annotations, etc.. -* Removed `assertionlib.AbstractDataClass` as base class from `PRMContainer`. +* Moved from ``PRMContainer.__dict__`` to a ``PRMContainer.__slots__`` based class structure. +* Cleaned up the ``PRMContainer`` code; updated annotations, *etc.*. +* Removed ``assertionlib.AbstractDataClass`` as base class from ``PRMContainer``. * Do not read or write comments to and from a .prm file. -* Upped the minimum Sphinx version to `2.1`. -* Removed `sphinx-autodoc-typehints`. +* Upped the minimum Sphinx version to ``2.1``. +* Removed ``sphinx-autodoc-typehints``. 0.8.6 ***** -* Import `AbstractFileContainer` from Nano-Utils. -* Removed `TypeMapping` in favor of `TypedDict`. +* Import ``AbstractFileContainer`` from Nano-Utils. +* Removed ``TypeMapping`` in favor of `TypedDict`. * Remove travis in favor of GitHub Actions. diff --git a/FOX/__version__.py b/FOX/__version__.py index 9e258a0a..dac1f28f 100644 --- a/FOX/__version__.py +++ b/FOX/__version__.py @@ -1,3 +1,3 @@ """The Auto-FOX version.""" -__version__ = '0.8.7' +__version__ = '0.8.8' diff --git a/README.rst b/README.rst index 63ee59e6..c875ef1f 100644 --- a/README.rst +++ b/README.rst @@ -15,7 +15,7 @@ ################################################# -Automated Forcefield Optimization Extension 0.8.7 +Automated Forcefield Optimization Extension 0.8.8 ################################################# **Auto-FOX** is a library for analyzing potential energy surfaces (PESs) and diff --git a/docs/conf.py b/docs/conf.py index 47cb886a..31a03a91 100755 --- a/docs/conf.py +++ b/docs/conf.py @@ -74,7 +74,7 @@ # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the # built documents. -release = '0.8.7' # The full version, including alpha/beta/rc tags. +release = '0.8.8' # The full version, including alpha/beta/rc tags. version = release.rsplit('.', maxsplit=1)[0] # The short X.Y version.