DevOps: README and setup.py

.github/workflows/ci.yml

@@ -7,10 +7,10 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v1
+      - uses: actions/checkout@v4
 
       - name: Set up Python 3.8
-        uses: actions/setup-python@v1
+        uses: actions/setup-python@v5
         with:
           python-version: 3.8
 
@@ -28,10 +28,10 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v1
+      - uses: actions/checkout@v4
 
       - name: Set up Python 3.8
-        uses: actions/setup-python@v1
+        uses: actions/setup-python@v5
         with:
           python-version: 3.8
 

README.md

@@ -0,0 +1,49 @@
+# SeeK-path
+
+Test status for default branch: [![Test status](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml/badge.svg)](https://github.com/giovannipizzi/seekpath/actions/workflows/ci.yml)
+
+`SeeK-path` is a python module to obtain band paths in the Brillouin zone of crystal structures.
+
+The definition of k-point labels follows crystallographic convention, as defined and discussed in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015). Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also, the suggested band path provided in the [HPKOT paper](http://dx.doi.org/10.1016/j.commatsci.2016.10.015) is returned. Systems without time-reversal and inversion-symmetry are also properly taken into account.
+
+## Contents
+
+1. [How to cite](#how-to-cite)
+2. [How to install and how to use](#how-to-install-and-how-to-use)
+3. [Acknowledgements](#acknowledgements)
+4. [License](#license)
+5. [Online service/tool](#online-service-tool)
+
+## How to cite
+
+If you use this tool, please cite the following work:
+
+- Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, *Band structure diagram paths based on crystallography*, Comp. Mat. Sci. 128, 140 (2017) ([JOURNAL LINK](http://dx.doi.org/10.1016/j.commatsci.2016.10.015), [arXiv link](https://arxiv.org/abs/1602.06402)).
+- You should also cite [spglib](http://atztogo.github.io/spglib/) that is an essential library used in the implementation: A. Togo, I. Tanaka, "Spglib: a software library for crystal symmetry search", arXiv:1808.01590 (2018) ([spglib arXiv link](https://arxiv.org/abs/1808.01590)).
+
+## How to install and how to use
+
+Please check the SeeK-path [user guide on ReadTheDocs](http://seekpath.readthedocs.io).
+
+## Acknowledgements
+The `SeeK-path` package was mainly developed by [Giovanni Pizzi](https://github.com/giovannipizzi) and is now maintained by [Timo Reents](https://github.com/t-reents).
+
+Further Acknowledgements:
+
+- Jae-Mo Lihm: k-point paths for the original unit cell (i.e., the one provided in input by the user) without standardization or symmetrization
+
+## License
+
+The code is open-source (licensed with a MIT license, see LICENSE.txt).
+
+## Online service/tool
+
+In the [tools-seekpath](http://www.github.com/materialscloud-org/tools-seekpath/) repository we also provide the code to deploy an online service for the visualization of the band paths and primitive cells of the crystal structures. A live version is hosted on the [Materials Cloud](http://www.materialscloud.org/tools/seekpath/) web portal.
+
+The following is a screenshot of the selection window:
+
+![SeeK-path web service selection window](https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/selector.png)
+
+And the following is a screenshot of the main output window, showing the Brillouin zone, the primitive crystal structure, the coordinates of the k-points and the suggested band path.
+
+![SeeK-path web service main output](https://raw.githubusercontent.com/materialscloud-org/tools-seekpath/master/misc/screenshots/mainwindow.png)

pyproject.toml

@@ -0,0 +1,53 @@
+[build-system]
+build-backend = 'flit_core.buildapi'
+requires = ['flit_core >=3.4,<4']
+
+[project]
+name = "seekpath"
+version = "2.1.0"
+description = "A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures"
+keywords = ["path", "band structure", "Brillouin", "crystallography", "physics", "primitive cell", "conventional cell"]
+readme = "README.md"
+authors = [
+    {name = "Giovanni Pizzi"},
+]
+maintainers = [
+    {name = "Timo Reents"}
+]
+classifiers = [
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Software Development :: Libraries :: Python Modules",
+]
+requires-python = ">=3.8"
+dependencies = [
+    "numpy>=1.0",
+    "spglib>=1.14.1",
+]
+license = {text = "The MIT license"}
+
+[project.urls]
+Homepage = "http://github.com/giovannipizzi/seekpath"
+Downloads = "https://github.com/giovannipizzi/seekpath/archive/v2.1.0.tar.gz"
+
+[project.optional-dependencies]
+bz = [
+    "scipy>=1",
+]
+dev = [
+    "black==23.3.0",
+    "pre-commit~=3.5",
+    "prospector==1.11.0",
+    "pytest==7.3.1",
+]
+
+[tool.ruff.format]
+quote-style = 'single'