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REL: Bump CAT to 1.0.0 #257

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Aug 31, 2022
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4 changes: 3 additions & 1 deletion .github/workflows/pypi.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -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
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6 changes: 4 additions & 2 deletions .github/workflows/pythonpackage.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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 }}

Expand Down Expand Up @@ -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: |
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2 changes: 1 addition & 1 deletion CAT/__version__.py
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
"""The **CAT** version."""

__version__ = '0.11.1'
__version__ = '1.0.0'
4 changes: 4 additions & 0 deletions CHANGELOG.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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
******
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10 changes: 7 additions & 3 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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_.
Expand Down Expand Up @@ -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/
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7 changes: 4 additions & 3 deletions setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -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=[
Expand Down Expand Up @@ -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',
Expand Down Expand Up @@ -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=[
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