set the legacy version up for rtd compatibility

.readthedocs.yaml

@@ -9,8 +9,17 @@ build:
   os: ubuntu-22.04
   tools:
     python: "3.8"
-  commands:
-    - pip install hatch
-    - hatch run docs:build
-    - mkdir -p _readthedocs/html
-    - cp -r docs/build/html/ _readthedocs/
+sphinx:
+   configuration: docs/source/conf.py
+python:
+  install:
+    - method: pip
+      path: .
+      extra_requirements:
+        - docs
+  # with this workflow the flyout does not appear!
+  #commands:
+  #  - pip install hatch
+  #  - hatch run docs:build
+  #  - mkdir -p _readthedocs/html
+  #  - cp -r docs/build/html/ _readthedocs/

Readme.md

@@ -1,8 +1,8 @@
 # SOAPify, HDF5er and ReferenceMaker
 
-[![Powered by MDAnalysis](https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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)](https://www.mdanalysis.org) [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black) [![Hatch project](https://img.shields.io/badge/%F0%9F%A5%9A-Hatch-4051b5.svg)](https://github.com/pypa/hatch) [![License - MIT](https://img.shields.io/badge/license-MIT-9400d3.svg)](https://spdx.org/licenses/)[![Documentation Status](https://readthedocs.org/projects/soapify/badge/?version=latest)](https://soapify.readthedocs.io/en/latest/?badge=latest)
+[![Powered by MDAnalysis](https://img.shields.io/badge/powered%20by-MDAnalysis-orange.svg?logoWidth=16&logo=data:image/x-icon;base64,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)](https://www.mdanalysis.org) [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black) [![Hatch project](https://img.shields.io/badge/%F0%9F%A5%9A-Hatch-4051b5.svg)](https://github.com/pypa/hatch) [![License - MIT](https://img.shields.io/badge/license-MIT-9400d3.svg)](https://spdx.org/licenses/) [![Documentation Status](https://readthedocs.org/projects/soapify/badge/?version=latest)](https://soapify.readthedocs.io/en/latest/?badge=latest)
 
-SOAPify is python 3.8/3.9 library aimed at simplify the analysis of Molecular Dynamics simulation using the Smooth Overlap of Atomic Position (SOAP) in context that includes the time along the geometrical informations of the frames of the simulation.
+SOAPify is python 3.8/3.9/3.10 library aimed at simplify the analysis of Molecular Dynamics simulation using the Smooth Overlap of Atomic Position (SOAP) in context that includes the time along the geometrical informations of the frames of the simulation.
 
 SOAPify uses `h5py` for caching the results of the various analysis.
 

pyproject.toml

@@ -6,7 +6,7 @@ build-backend = "hatchling.build"
 name = "SOAPify-GMPavanLab"
 description = "A package for creating and studying SOAP fingerprints"
 readme = { "file" = "Readme.md", "content-type" = "text/markdown" }
-requires-python = ">=3.8, <3.10"
+requires-python = "<3.11,>=3.8"
 license = "MIT"
 keywords = ["SOAP", "Molecular Dynamics", "simulation", "simulation analysis"]
 authors = [{ name = "Daniele Rapetti", email = "[email protected]" }]
@@ -15,10 +15,22 @@ classifiers = [
     "Operating System :: OS Independent",
     "Programming Language :: Python :: 3.8",
     "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
 ]
 dependencies = ["ase", "mdanalysis", "h5py", "seaborn", "Deprecated"]
 dynamic = ["version"]
-#[project.optional-dependencies]
+
+[project.optional-dependencies]
+docs = [
+    "sphinx<6,>=4",
+    "docutils<0.18",
+    "sphinx-rtd-theme==1.2.0",
+    "myst-parser==0.18.1",
+    "sphinx-autodoc-typehints==1.22",
+
+    "dscribe >1.2.0, <=1.2.2",
+    "quippy-ase==0.9.10",
+]
 #dscribe = ["dscribe==1.2.1"]
 #quippy = ["quippy-ase==0.9.10"]
 

src/SOAPify/__init__.py

@@ -5,4 +5,4 @@
 from .SOAPTransitions import *
 from .SOAPengine import *
 
-__version__ = "v0.0.5"
+__version__ = "v0.0.6"