Updates

.github/workflows/CI.yaml

@@ -27,15 +27,15 @@ jobs:
 # os: macOS-latest
 
  - conda-env: everything
- python-version: 3.8
+ python-version: "3.10"
  os: ubuntu-latest
 
  - conda-env: basic
- python-version: 3.9
+ python-version: "3.10"
  os: ubuntu-latest
 
  - conda-env: basic
- python-version: 3.9
+ python-version: "3.10"
  os: macOS-latest
 
  env:
@@ -76,7 +76,7 @@ jobs:
  - name: Install QUBEKit
  shell: bash -l {0}
  run: |
- python setup.py develop --no-deps
+ python -m pip install -e .
 
  - name: PyTest
  shell: bash -l {0}

.github/workflows/Lint.yaml

@@ -7,7 +7,7 @@ jobs:
  runs-on: ubuntu-latest
  strategy:
  matrix:
- python-version: [3.9]
+ python-version: ["3.10"]
 
  steps:
  - uses: actions/checkout@v2
@@ -17,18 +17,23 @@ jobs:
  with:
  python-version: ${{ matrix.python-version }}
 
- - name: Create Enviroment
+ - name: Create Environment
  shell: bash
  run: |
  python -m pip install --upgrade pip
- python setup.py develop --no-deps
+ python -m pip install -e .
 
- - name: Install black
+ - name: Install ruff
  shell: bash
  run: |
- pip install black
+ pip install ruff
 
- - name: Run black
+ - name: Run ruff lint
  shell: bash
  run: |
- black qubekit --check
+ ruff check qubekit
+
+ - name: Run ruff format
+ shell: bash
+ run: |
+ ruff format --check qubekit

README.md

@@ -2,10 +2,10 @@
 # QUBEKit - *Qu*antum Mechanical *Be*spoke force field tool*kit*
 #### **Newcastle University UK - Cole Group**
 
-| **Status** | [![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black) [![CI](https://github.com/qubekit/QUBEKit/actions/workflows/CI.yaml/badge.svg)](https://github.com/qubekit/QUBEKit/actions/workflows/CI.yaml) [![codecov](https://codecov.io/gh/qubekit/QUBEKit/branch/main/graph/badge.svg?token=E554IAATJC)](https://codecov.io/gh/qubekit/QUBEKit) [![Integration tests](https://github.com/qubekit/QUBEKit/actions/workflows/integration.yaml/badge.svg)](https://github.com/qubekit/QUBEKit/actions/workflows/integration.yaml)|
-| :------ | :------ |
-| **Foundation** | [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![python](https://img.shields.io/badge/python-3.7%2C%203.8%2C%203.9-blue.svg)](https://www.python.org/) [![platforms](https://anaconda.org/conda-forge/qubekit/badges/platforms.svg)]() [![Conda (channel only)](https://img.shields.io/conda/vn/conda-forge/qubekit?color=blue&logo=anaconda&logoColor=white)](https://anaconda.org/conda-forge/qubekit)|
-| **Installation** | [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/version.svg)](https://anaconda.org/conda-forge/qubekit) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/downloads.svg)](https://anaconda.org/conda-forge/qubekit) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/qubekit) |
+| **Status** | [![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/astral-sh/ruff/main/assets/badge/v2.json)](https://github.com/astral-sh/ruff) [![CI](https://github.com/qubekit/QUBEKit/actions/workflows/CI.yaml/badge.svg)](https://github.com/qubekit/QUBEKit/actions/workflows/CI.yaml) [![codecov](https://codecov.io/gh/qubekit/QUBEKit/branch/main/graph/badge.svg?token=E554IAATJC)](https://codecov.io/gh/qubekit/QUBEKit) [![Integration tests](https://github.com/qubekit/QUBEKit/actions/workflows/integration.yaml/badge.svg)](https://github.com/qubekit/QUBEKit/actions/workflows/integration.yaml) |
+| :------ |:------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
+| **Foundation** | [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![python](https://img.shields.io/badge/python-3.10%2C%203.11%2C%203.12-blue.svg)](https://www.python.org/) [![platforms](https://anaconda.org/conda-forge/qubekit/badges/platforms.svg)]() [![Conda (channel only)](https://img.shields.io/conda/vn/conda-forge/qubekit?color=blue&logo=anaconda&logoColor=white)](https://anaconda.org/conda-forge/qubekit) |
+| **Installation** | [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/version.svg)](https://anaconda.org/conda-forge/qubekit) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/downloads.svg)](https://anaconda.org/conda-forge/qubekit) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/qubekit/badges/latest_release_date.svg)](https://anaconda.org/conda-forge/qubekit)  |
 
 ## Table of Contents
 

pyproject.toml

@@ -0,0 +1,97 @@
+[build-system]
+requires = ["setuptools >= 61.0", "versioneer[toml]"]
+build-backend = "setuptools.build_meta"
+
+[project]
+dynamic = ["version"]
+name = "qubekit"
+description = "Quantum mechanical bespoke force field parameter generation."
+authors = [
+ {name = "Joshua Thomas Horton", email = "[email protected]"},
+ {name = "Chris Ringrose"},
+ {name = "Daniel Cole"}
+]
+maintainers = [
+ {name = "Joshua Thomas Horton", email = "[email protected]"}
+]
+readme = "README.md"
+requires-python = ">= 3.10"
+license = {file = "LICENSE.txt"}
+
+[project.scripts]
+qubekit = "qubekit.cli.cli:cli"
+
+[project.urls]
+Repository = "https://github.com/qubekit/QUBEKit"
+
+[project.entry-points."openff.toolkit.plugins.handlers"]
+QUBEKitvdWTS = "qubekit.cli.utils:QUBEKitHandler"
+LocalCoordinateVirtualSites = "qubekit.cli.utils:LocalCoordinateVirtualSiteHandler"
+UreyBradley = "qubekit.cli.utils:UreyBradleyHandler"
+ProperRyckhaertBellemans = "qubekit.cli.utils:ProperRyckhaertBellemansHandler"
+BondChargeCorrection = "qubekit.cli.utils:BondChargeCorrectionHandler"
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440"
+versionfile_source = "qubekit/_version.py"
+versionfile_build = "qubekit/_version.py"
+tag_prefix = ""
+parentdir_prefix = "qubekit-"
+
+[tool.ruff]
+# Same as Black.
+line-length = 88
+indent-width = 4
+
+target-version = "py310"
+
+[tool.ruff.lint]
+# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`) codes by default.
+# Unlike Flake8, Ruff doesn't enable pycodestyle warnings (`W`) or
+# McCabe complexity (`C901`) by default.
+select = ["E4", "E7", "E9", "F"]
+ignore = []
+
+# Allow fix for all enabled rules (when `--fix`) is provided.
+fixable = ["ALL"]
+unfixable = []
+
+[tool.ruff.format]
+# Like Black, use double quotes for strings.
+quote-style = "double"
+
+# Like Black, indent with spaces, rather than tabs.
+indent-style = "space"
+
+# Like Black, respect magic trailing commas.
+skip-magic-trailing-comma = false
+
+# Like Black, automatically detect the appropriate line ending.
+line-ending = "auto"
+
+# Enable auto-formatting of code examples in docstrings. Markdown,
+# reStructuredText code/literal blocks and doctests are all supported.
+#
+# This is currently disabled by default, but it is planned for this
+# to be opt-out in the future.
+docstring-code-format = true
+
+# Set the line length limit used when formatting code snippets in
+# docstrings.
+#
+# This only has an effect when the `docstring-code-format` setting is
+# enabled.
+docstring-code-line-length = "dynamic"
+
+
+[tool.setuptools]
+zip-safe = false
+include-package-data = true
+
+[tool.setuptools.dynamic]
+version = {attr = "qubekit.__version__"}
+
+[tool.setuptools.packages.find]
+namespaces = true
+where = ["."]

qubekit/__init__.py

@@ -1,10 +1,7 @@
 """
 QUBEKit
 """
-# Handel versioneer
-from ._version import get_versions
 
-versions = get_versions()
-__version__ = versions["version"]
-__git_revision = versions["full-revisionid"]
-del get_versions, versions
+from . import _version
+
+__version__ = _version.get_versions()["version"]