Merge pull request #358 from tovrstra/readme-rst-md

Convert README to Markdown

MANIFEST.in

@@ -1,3 +1,3 @@
-include README.rst
+include README.md
 include LICENSE.txt
 include iodata/test/data/*.*

README.md

@@ -0,0 +1,52 @@
+# IOData
+
+[![pytest](https://github.com/theochem/iodata/actions/workflows/pytest.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/pytest.yaml)
+[![release](https://github.com/theochem/iodata/actions/workflows/release.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/release.yaml)
+[![sphinx](https://github.com/theochem/iodata/actions/workflows/sphinx.yaml/badge.svg)](https://github.com/theochem/iodata/actions/workflows/sphinx.yaml)
+[![CodeFactor](https://www.codefactor.io/repository/github/theochem/iodata/badge)](https://www.codefactor.io/repository/github/theochem/iodata)
+[![DeepSource](https://app.deepsource.com/gh/theochem/iodata.svg/?label=code+coverage&show_trend=true&token=oojwgNPm16rkx3ce1xficg46)](https://app.deepsource.com/gh/theochem/iodata/)
+[![DeepSource](https://app.deepsource.com/gh/theochem/iodata.svg/?label=active+issues&show_trend=true&token=oojwgNPm16rkx3ce1xficg46)](https://app.deepsource.com/gh/theochem/iodata/)
+[![PyPI](https://img.shields.io/pypi/v/qc-iodata.svg)](https://pypi.python.org/pypi/qc-iodata/)
+![Version](https://img.shields.io/pypi/pyversions/qc-iodata.svg)
+![License](https://img.shields.io/github/license/theochem/iodata)
+
+## About
+
+IOData is a HORTON 3 module for input/output of quantum chemistry file
+formats. Documentation is here: <https://iodata.readthedocs.io/> or
+<https://iodata.qcdevs.org/>
+
+## Citation
+
+Please use the following citation in any publication using IOData
+library:
+
+> **\"IOData: A python library for reading, writing, and converting
+> computational chemistry file formats and generating input files.\"**,
+> T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly,
+> L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan,
+> T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,
+> P. W. Ayers, F. Heidar‐Zadeh,
+> [J Comput. Chem. 2021, 42(6), 458--464](https://doi.org/10.1002/jcc.26468).
+
+## Installation
+
+In anticipation of the 1.0 release of IOData, install the latest
+pre-release as follows:
+
+```bash
+python -m pip install qc-iodata
+```
+
+Note that there may still be a few API changes between the pre-release
+1.0.0a4 and the upcoming stable release 1.0.0.
+
+See <https://iodata.readthedocs.io/en/latest/install.html> for full details.
+
+## Contributing
+
+We welcome contributions of all kinds, such as new features,
+improvements, bug fixes, and documentation clarifications. Please read
+our [Contributor Guide](https://iodata.qcdevs.org/contributing.html) and
+[Code of Conduct](https://github.com/theochem/.github/blob/main/CODE_OF_CONDUCT.md)
+for more details.

pyproject.toml

@@ -8,7 +8,7 @@ authors = [
   { name="HORTON-ChemTools Dev Team", email="[email protected]" },
 ]
 description = "Python Input and Output Library for Quantum Chemistry"
-readme = "README.rst"
+readme = "README.md"
 license = {file = "LICENSE.txt"}
 requires-python = ">=3.9"
 classifiers = [