REL: Prepare for the Nano-QMFlows 0.13.0 release

CHANGELOG.md

@@ -1,9 +1,15 @@
 # Change Log
 
-# 0.13.0 (unreleased)
+# 0.13.0 (19/04/2022)
+
+## New
+* Allow for the use of basis sets consisting of multiple exponent sets.
 
 ## Changed
-* *placeholder*.
+* Bump the minimum QMFlows version to >= 0.12.0.
+* Change the `basisFormat` hdf5 attribute from a string into an integer array.
+* Move the `compute_integrals` extension module to `nanoqm.compute_integrals`.
+* Move all `print` calls to the nanoqm logger.
 
 
 # 0.12.3 (11/03/2022)

CITATION.cff

@@ -1,19 +1,24 @@
 # YAML 1.2
 # Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
-cff-version: 1.0.3
+cff-version: 1.2.0
 message: If you use this software, please cite it as below.
 title: nano-qmflows
+abstract: Nano-QMFlows is a generic python library for computing (numerically) electronic properties for nanomaterials like the non-adiabatic coupling vectors (NACV) using several quantum chemical (QM) packages.
 authors:
 - given-names: Felipe
   family-names: Zapata
-  orcid:  "https://orcid.org/0000-0001-8286-677X"
+  orcid: "https://orcid.org/0000-0001-8286-677X"
+- given-names: Bas
+  family-names: van Beek
+  orcid: "https://orcid.org/0000-0003-2463-6559"
 
 keywords:
  - computational-chemistry
  - materials-science
  - python
  - Workflows
-version: '0.8.2'
-date-released: 2020-02-10
+version: '0.13.0'
+date-released: "2022-04-19"
 repository-code: https://github.com/SCM-NV/nano-qmflows
-license: "Apache-2.0"
+license: "Apache-2.0"
+doi: 10.5281/zenodo.2576893

LICENSE

@@ -186,7 +186,7 @@
       same "printed page" as the copyright notice for easier
       identification within third-party archives.
 
-   Copyright 2019 Netherlands eScience Center, Vrije Universiteit Amsterdam
+   Copyright 2022 Netherlands eScience Center, Vrije Universiteit Amsterdam
 
    Licensed under the Apache License, Version 2.0 (the "License");
    you may not use this file except in compliance with the License.

README.rst

@@ -1,11 +1,13 @@
 .. image:: https://readthedocs.org/projects/qmflows-namd/badge/?version=latest
    :target: https://qmflows-namd.readthedocs.io/en/latest/?badge=latest
-.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.3661036.svg
-   :target: https://doi.org/10.5281/zenodo.3661036
+.. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.2576893.svg
+   :target: https://doi.org/10.5281/zenodo.2576893
 .. image:: https://github.com/SCM-NV/nano-qmflows/workflows/build%20with%20conda/badge.svg
    :target: https://github.com/SCM-NV/nano-qmflows/actions
 .. image:: https://codecov.io/gh/SCM-NV/nano-qmflows/branch/master/graph/badge.svg?token=L1W0fPrSUn
    :target: https://codecov.io/gh/SCM-NV/nano-qmflows
+.. image:: https://badge.fury.io/py/nano-qmflows.svg
+   :target: https://badge.fury.io/py/nano-qmflows
 
 ====================
 nano-qmflows

docs/conf.py

@@ -19,7 +19,7 @@
 # -- Project information -----------------------------------------------------
 
 project = 'nano-qmflows'
-copyright = '2021, Felipe Zapata and Ivan Infante'
+copyright = '2022, Felipe Zapata and Ivan Infante'
 author = 'Felipe Zapata and Ivan Infante'
 
 here = os.path.dirname(__file__)

libint/compute_integrals.cc

@@ -4,7 +4,7 @@
  * including the overlaps integrals between different geometries
  * And the dipoles and quadrupoles to compute absorption spectra.
  * This module is based on libint, Eigen and pybind11.
- * Copyright (C) 2018-2020 the Netherlands eScience Center.
+ * Copyright (C) 2018-2022 the Netherlands eScience Center.
  */
 #include "namd.hpp"
 

libint/include/namd.hpp

@@ -4,7 +4,7 @@
  * including the overlaps integrals between different geometries
  * And the dipoles and quadrupoles to compute absorption spectra.
  * This module is based on libint, Eigen and pybind11.
- * Copyright (C) 2018-2020 the Netherlands eScience Center.
+ * Copyright (C) 2018-2022 the Netherlands eScience Center.
  */
 
 #ifndef NAMD_H_