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Added GitHub Action to publish taged commit to PyPI
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ftherrien committed Apr 28, 2023
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33 changes: 33 additions & 0 deletions .github/workflows/publish-to-test-pypi.yml
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name: Publish distributions to PyPI directly

on: push

jobs:
build-n-publish:
name: build and publish distributions to PyPI
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v3
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: "3.x"
- name: Install pypa/build
run: >-
python -m
pip install
build
--user
- name: Build a binary wheel and a source tarball
run: >-
python -m
build
--sdist
--wheel
--outdir dist/
.
- name: Publish distribution to PyPI
if: startsWith(github.ref, 'refs/tags')
uses: pypa/gh-action-pypi-publish@release/v1
with:
password: ${{ secrets.PYPI_API_TOKEN }}
9 changes: 7 additions & 2 deletions README.md
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Expand Up @@ -5,7 +5,7 @@ A simple way to get Gibbs free energy from Vasp calculations
## Installation

```
pip install git+https://github.com/ftherrien/VaspGibbs
pip install vaspgibbs
```

*Latest version:* 0.2.0 (beta)
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* https://gaussian.com/thermo/
* https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html
* https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Statistical_Thermodynamics_(Jeschke)/06%3A_Partition_Functions_of_Gases/6.04%3A_Rotational_Partition_Function
* https://vaspkit.com/tutorials.html#thermo-energy-correction
* https://vaspkit.com/tutorials.html#thermo-energy-correction
* https://uregina.ca/~eastalla/entropy.pdf (https://doi.org/10.1063/1.473958)

## Citation

Coming Soon!

## Under development

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2 changes: 1 addition & 1 deletion setup.py
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from setuptools import setup

setup(name='VaspGibbs',
version='0.2.0',
version='0.2.1',
description='A simplified way to get Gibbs free energy from Vasp calculations',
url='https://github.com/ftherrien/VaspGibbs',
author='Felix Therrien',
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