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: |
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 e4b999a..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_.
@@ -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/
diff --git a/setup.py b/setup.py
index c57f37a..4a09618 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=[
@@ -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',
@@ -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=[