From 36bf778ec559c576023d5faf4a0caa31c5bca418 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Thu, 2 Jun 2022 12:11:52 +0200 Subject: [PATCH] REL: Prepare for the Nano-QMFlows 0.13.3 release --- CHANGELOG.md | 8 +++++++- CITATION.cff | 4 ++-- nanoqm/_version.py | 2 +- 3 files changed, 10 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 81227c63..1b00e307 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # Change Log -# 0.13.3 (*unreleased*) +# 0.13.3 (02/06/2022) ## New * Replace `pybind11` as a build dependency with `numpy`. @@ -9,6 +9,12 @@ ## Changed * Remove `cython` leftovers. * Add minimum versions to most dependencies. +* Always compile with C++11 as we don't use any newer features. +* Bump the minimum qmflows version to >= 1.12.1. +* Increase the SCF convergence in the (non-guess) templates from 5e-04 to 1e-06. + +## Fixed +* Fix the ill-defined active space for unrestricted calculations. # 0.13.2 (26/04/2022) diff --git a/CITATION.cff b/CITATION.cff index f786e059..1bdaf56f 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -17,8 +17,8 @@ keywords: - materials-science - python - Workflows -version: '0.13.2' -date-released: "2022-04-26" +version: '0.13.3' +date-released: "2022-06-02" repository-code: https://github.com/SCM-NV/nano-qmflows license: "Apache-2.0" doi: 10.5281/zenodo.2576893 diff --git a/nanoqm/_version.py b/nanoqm/_version.py index d2e51a9e..b11e8785 100644 --- a/nanoqm/_version.py +++ b/nanoqm/_version.py @@ -1,3 +1,3 @@ """The Nano-QMFlows version.""" -__version__ = '0.13.3.dev0' +__version__ = '0.13.3'