Merge pull request #257 from nlesc-nano/stable

REL: Bump CAT to 1.0.0

.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

.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: |

CAT/__version__.py

@@ -1,3 +1,3 @@
 """The **CAT** version."""
 
-__version__ = '0.11.1'
+__version__ = '1.0.0'

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 <http://semver.org/>`_.
 
+1.0.0
+*****
+* Bump CAT to 1.0.0 in preparation for a new scientific paper.
+
 
 0.11.1
 ******

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 <https://doi.org/10.1021/acs.jpca.0c04506>`__. *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/

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=[