Merge pull request #107 from nlesc-nano/release

REL: Release nano-CAT 0.7.0
nlesc-nano · Nov 17, 2021 · cbad6ff · cbad6ff
2 parents 9a11861 + a4d8e87
commit cbad6ff
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diff --git a/.github/workflows/pypi.yaml b/.github/workflows/pypi.yaml
@@ -0,0 +1,34 @@
+name: Publish
+
+on:
+    release:
+        types: [published, edited]
+
+jobs:
+    publish:
+        runs-on: ubuntu-latest
+        steps:
+            -   uses: actions/checkout@v2
+
+            -   name: Set up Python
+                uses: actions/setup-python@v2
+
+            -   name: Install dependencies
+                run: pip install wheel twine
+
+            -   name: Python info
+                run: |
+                    which python
+                    python --version
+
+            -   name: Installed packages
+                run: pip list
+
+            -   name: Build the package
+                run: python setup.py sdist bdist_wheel
+
+            -   name: Publish the package
+                uses: pypa/gh-action-pypi-publish@master
+                with:
+                    user: __token__
+                    password: ${{ secrets.PYPI_TOKEN }}
diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -5,6 +5,13 @@ Change Log
 All notable changes to this project will be documented in this file.
 This project adheres to `Semantic Versioning <http://semver.org/>`_.
 
+0.7.0
+*****
+* Added a new fast-bulkiness workflow.
+* Added a new COSMO-RS recipe.
+* Various fixes.
+
+
 0.6.1
 *****
 * Added a new conceptual DFT (CDFT) workflow.

diff --git a/MANIFEST.in b/MANIFEST.in
diff --git a/README.rst b/README.rst
@@ -14,7 +14,7 @@
 
 
 ##############
-Nano-CAT 0.6.4
+Nano-CAT 0.7.0
 ##############
 
 **Nano-CAT** is a collection of tools for the analysis of nanocrystals,
@@ -51,7 +51,7 @@ Package installation
 --------------------
 Finally, install **Nano-CAT** using pip:
 
-- **Nano-CAT**: ``pip install git+https://github.com/nlesc-nano/nano-CAT@master --upgrade``
+- **Nano-CAT**: ``pip install nano-CAT --upgrade``
 
 Now you are ready to use **Nano-CAT**.
 

diff --git a/nanoCAT/__version__.py b/nanoCAT/__version__.py
@@ -1 +1 @@
-__version__ = '0.6.4'
+__version__ = '0.7.0'
diff --git a/requirements.txt b/requirements.txt
diff --git a/setup.cfg b/setup.cfg
@@ -1,5 +1,6 @@
 [metadata]
-description-file = README.rst
+description_file = README.rst
+license_file = LICENSE.md
 
 [aliases]
 # Define `python setup.py test`

diff --git a/setup.py b/setup.py
@@ -51,11 +51,12 @@
         'Development Status :: 4 - Beta',
         'Intended Audience :: Science/Research',
         'Topic :: Scientific/Engineering :: Chemistry',
-        'License :: OSI Approved :: GNU Lesser General Public License',
+        'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
         'Natural Language :: English',
         'Programming Language :: Python :: 3.7',
         'Programming Language :: Python :: 3.8',
         'Programming Language :: Python :: 3.9',
+        'Typing :: Typed',
     ],
     test_suite='tests',
     python_requires='>=3.7',
@@ -68,24 +69,16 @@
         'noodles',
         'more-itertools',
         'plams>=1.5.1',
-        'qmflows@git+https://github.com/SCM-NV/qmflows@master',
-        'CAT@git+https://github.com/nlesc-nano/CAT@master',
-        'Auto-FOX@git+https://github.com/nlesc-nano/auto-FOX@master',
-    ],
-    setup_requires=[
-        'pytest-runner'
+        'qmflows>=0.11.0',
+        'nlesc-CAT>=0.10.0',
+        'Auto-FOX>=0.10.0',
     ],
     tests_require=[
         'pytest',
         'pytest-cov',
         'flake8',
     ],
     extras_require={
-        'test': [
-            'pytest',
-            'pytest-cov',
-            'pytest-mock',
-            'CAT@git+https://github.com/nlesc-nano/CAT@master',
-        ],
+        'test': ['pytest', 'pytest-cov', 'pytest-mock'],
     }
 )