From 8296c3164cce65c630f72f4bf5fb7b2469e20485 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 31 Aug 2022 17:04:14 +0200 Subject: [PATCH 1/5] MAINT: Fix the type of the `author` field --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index c57f37a..2122454 100644 --- a/setup.py +++ b/setup.py @@ -21,7 +21,7 @@ 'construction of chemical compounds.'), long_description=readme + "\n\n", long_description_content_type='text/x-rst', - author=['Bas van Beek', 'Jelena Belic'], + author='Bas van Beek & Jelena Belic', author_email='b.f.van.beek@vu.nl', url='https://github.com/nlesc-nano/CAT', packages=[ From 2b82cf2971bd606c74bb5956ec1722f6896eeda7 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 31 Aug 2022 17:12:58 +0200 Subject: [PATCH 2/5] DOC: Add references to 2 CAT-focused papers --- README.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/README.rst b/README.rst index e4b999a..c3d159d 100644 --- a/README.rst +++ b/README.rst @@ -54,6 +54,10 @@ python script, bypassing the command-line interface An extensive description of the various available settings is available in the documentation_. +References +========== +* Belić, J.; van Beek, B.; Menzel, J. P.; Buda, F.; Visscher, L. `Systematic Computational Design and Optimization of Light Absorbing Dyes `__. *J. Phys. Chem. A* **2020**, *124* (31), 6380–6388. +* van Beek, B.; Zito, J.; Visscher, L.; Infante, I. CAT: A Compound Attachment Tool for the construction of composite chemical compounds. *J. Chem. Inf. Model.* (submitted). .. _yaml: https://yaml.org/ .. _documentation: https://cat.readthedocs.io/en/latest/ From 0a5ae942f3e82511819acd0845011dfd23f95db6 Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 31 Aug 2022 17:14:51 +0200 Subject: [PATCH 3/5] CI: Bump GitHub Actions dependency versions --- .github/workflows/pypi.yaml | 4 +++- .github/workflows/pythonpackage.yml | 6 ++++-- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.github/workflows/pypi.yaml b/.github/workflows/pypi.yaml index bfdf759..b8c76e9 100644 --- a/.github/workflows/pypi.yaml +++ b/.github/workflows/pypi.yaml @@ -11,7 +11,9 @@ jobs: - uses: actions/checkout@v3 - name: Set up Python - uses: actions/setup-python@v3 + uses: actions/setup-python@v4 + with: + python-version: '3.x' - name: Install dependencies run: pip install wheel twine diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml index ce6817b..918eea1 100644 --- a/.github/workflows/pythonpackage.yml +++ b/.github/workflows/pythonpackage.yml @@ -49,7 +49,7 @@ jobs: - name: Set up Python if: matrix.conda == false - uses: actions/setup-python@v3 + uses: actions/setup-python@v4 with: python-version: ${{ matrix.version }} @@ -119,7 +119,9 @@ jobs: - uses: actions/checkout@v3 - name: Set up Python on ubuntu-latest - uses: actions/setup-python@v3 + uses: actions/setup-python@v4 + with: + python-version: '3.x' - name: Install linters run: | From 3f30bf274450638716b980b5623519ec7fe9388f Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 31 Aug 2022 17:15:12 +0200 Subject: [PATCH 4/5] BLD: Switch from the `rdkit-pypi` package name to `rdkit` --- setup.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 2122454..708255f 100644 --- a/setup.py +++ b/setup.py @@ -99,7 +99,8 @@ 'contextlib2>=0.6.0; python_version=="3.6"', 'typing-extensions>=3.7.4.3', 'qmflows>=0.11.0', - 'rdkit-pypi>=2018.03.1', + 'rdkit>=2018.03.1; python_version>="3.7"', + 'rdkit-pypi>=2018.03.1; python_version=="3.6"', 'packaging>=1.16.8', ], setup_requires=[ From 938cf5bb3cd636c8d8d316f5e37b62dfb70cd7da Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Wed, 31 Aug 2022 17:04:26 +0200 Subject: [PATCH 5/5] REL: Bump CAT to 1.0.0 --- CAT/__version__.py | 2 +- CHANGELOG.rst | 4 ++++ README.rst | 6 +++--- setup.py | 2 +- 4 files changed, 9 insertions(+), 5 deletions(-) diff --git a/CAT/__version__.py b/CAT/__version__.py index c691e27..a1c0558 100644 --- a/CAT/__version__.py +++ b/CAT/__version__.py @@ -1,3 +1,3 @@ """The **CAT** version.""" -__version__ = '0.11.1' +__version__ = '1.0.0' diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 8cee217..b69a50f 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -5,6 +5,10 @@ Change Log All notable changes to this project will be documented in this file. This project adheres to `Semantic Versioning `_. +1.0.0 +***** +* Bump CAT to 1.0.0 in preparation for a new scientific paper. + 0.11.1 ****** diff --git a/README.rst b/README.rst index c3d159d..825a23c 100644 --- a/README.rst +++ b/README.rst @@ -20,9 +20,9 @@ .. image:: https://img.shields.io/badge/python-3.10-blue.svg :target: https://docs.python.org/3.10/ -############################### -Compound Attachment Tool 0.11.0 -############################### +############################## +Compound Attachment Tool 1.0.0 +############################## **CAT** is a collection of tools designed for the construction of various chemical compounds. Further information is provided in the documentation_. diff --git a/setup.py b/setup.py index 708255f..4a09618 100644 --- a/setup.py +++ b/setup.py @@ -70,7 +70,7 @@ 'scientific-workflows' ], classifiers=[ - 'Development Status :: 4 - Beta', + 'Development Status :: 5 - Production/Stable', 'Intended Audience :: Science/Research', 'License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)', 'Natural Language :: English',