diff --git a/CHANGELOG.md b/CHANGELOG.md index 6653f8ab7..e22e94509 100644 --- a/CHANGELOG.md +++ b/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) diff --git a/CITATION.cff b/CITATION.cff index fa4dae9e4..49263dcd0 100644 --- a/CITATION.cff +++ b/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" \ No newline at end of file +license: "Apache-2.0" +doi: 10.5281/zenodo.2576893 diff --git a/LICENSE b/LICENSE index c0453243a..563ae6c41 100644 --- a/LICENSE +++ b/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. diff --git a/README.rst b/README.rst index 216b5b2ac..de24aa203 100644 --- a/README.rst +++ b/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 diff --git a/docs/conf.py b/docs/conf.py index e25522b77..cf985ccb4 100644 --- a/docs/conf.py +++ b/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__) diff --git a/libint/compute_integrals.cc b/libint/compute_integrals.cc index 82a834c49..cbc5111cd 100644 --- a/libint/compute_integrals.cc +++ b/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" diff --git a/libint/include/namd.hpp b/libint/include/namd.hpp index 5ea3ff12e..1e6b563ce 100644 --- a/libint/include/namd.hpp +++ b/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_