BLD: Switch from setup.py to pyproject.toml

.github/dependabot.yml

@@ -8,4 +8,4 @@ updates:
   - package-ecosystem: "github-actions" # See documentation for possible values
     directory: "/" # Location of package manifests
     schedule:
-      interval: "weekly"
+      interval: "monthly"

.github/workflows/pypi.yml

@@ -10,6 +10,8 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
 
       - name: Set up Python
         uses: actions/setup-python@v4

.github/workflows/pythonapp.yml

@@ -64,6 +64,8 @@ jobs:
             version: '3.11'
     steps:
     - uses: actions/checkout@v3
+      with:
+        fetch-depth: 0
 
     - name: Install cp2k
       if: matrix.special[0] == 'CP2K'
@@ -88,11 +90,10 @@ jobs:
         case "${{ matrix.special[0] }}" in
           "pre-release")
             pip install --pre -e .[test] --upgrade --force-reinstall
-            pip uninstall plams -y; pip install git+https://github.com/SCM-NV/PLAMS@master --upgrade
             pip install git+https://github.com/NLeSC/noodles@master --upgrade
             ;;
           "no optional")
-            pip install -e .[test_no_optional]
+            pip install -e .[test-no-optional]
             ;;
           *)
             pip install -e .[test]
@@ -133,14 +134,16 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
 
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
           python-version: '3.x'
 
       - name: Install linters
-        run: pip install -r linting_requirements.txt
+        run: pip install .[lint]
 
       - name: Python info
         run: |
@@ -151,7 +154,7 @@ jobs:
         run: pip list
 
       - name: Run flake8
-        run: flake8 src test conftest.py setup.py
+        run: flake8 src test conftest.py
 
       - name: Run pydocstyle
         run: pydocstyle src

.gitignore

@@ -22,6 +22,8 @@ var/
 *.egg-info/
 .installed.cfg
 *.egg
+src/qmflows/_version.py
+qmflows-*/
 
 # PyInstaller
 #  Usually these files are written by a python script from a template

MANIFEST.in

@@ -1,3 +1,7 @@
-exclude test/*
+exclude test/**
+exclude docs/**
+exclude jupyterNotebooks/**
+exclude scripts/**
+exclude qmflows.png
 include src/qmflows/py.typed
 include src/qmflows/data/dictionaries/*yaml

pyproject.toml

@@ -1,3 +1,108 @@
+[build-system]
+requires = [
+    "setuptools>=61.0",
+    "wheel>=0.21",
+    "setuptools_scm[toml]>=6.2",
+]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "qmflows"
+dynamic = [
+    "version",
+    "readme",
+]
+description = "Automation of computations in quantum chemistry."
+license = { file = "LICENSE.md" }
+authors = [
+    { name = "Felipe Zapata", email = "[email protected]" },
+]
+keywords = [
+    "chemistry",
+    "workflows",
+    "simulation",
+    "materials",
+]
+classifiers = [
+    "License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3 :: Only",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Development Status :: 5 - Production/Stable",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Typing :: Typed",
+]
+requires-python = ">=3.8"
+dependencies = [
+    "more-itertools",
+    "h5py",
+    "numpy>=1.21",
+    "pandas",
+    "noodles>=0.3.3",
+    "plams==1.5.1",
+    "pyparsing!=3.0.0,<3.1.0",
+    "pyyaml>=5.1",
+    "filelock",
+    "packaging>=1.16.8",
+]
+
+[project.urls]
+Homepage = "https://github.com/SCM-NV/qmflows"
+"Bug Tracker" = "https://github.com/SCM-NV/qmflows/issues"
+Documentation = "https://qmflows.readthedocs.io/en/latest/"
+
+[project.optional-dependencies]
+doc = [
+    "sphinx>=2.1,!=3.1.1",
+    "sphinx-autodoc-typehints",
+    "sphinx_rtd_theme",
+    "nbsphinx",
+    "jupyter",
+    "pandoc",
+]
+lint = [
+    "flake8",
+    "pydocstyle[toml]>=6.1",
+    "Flake8-pyproject>=1.2.2",
+    "mypy",
+    "types-PyYAML",
+    "types-setuptools",
+    "pytest>=6.0",
+]
+test = [
+    "qmflows[test-no-optional]",
+    "rdkit>=2018.03.1",
+]
+test-no-optional = [
+    "assertionlib>=3.1.0",
+    "pytest>=6.0",
+    "pytest-cov",
+    "pytest-mock",
+    "typing_extensions",
+]
+
+[tool.setuptools.packages.find]
+where = ["src"]
+include = ["qmflows*"]
+
+[tool.setuptools.package-data]
+FOX = [
+    "data/dictionaries/*yaml",
+    "py.typed",
+]
+
+[tool.setuptools.dynamic]
+readme = { file = ["README.rst"], content-type = "text/x-rst" }
+
+[tool.setuptools_scm]
+write_to = "src/qmflows/_version.py"
+
 [tool.mypy]
 plugins = "numpy.typing.mypy_plugin"
 show_error_codes = true

src/qmflows/__init__.py

@@ -7,8 +7,7 @@
 import sys
 from typing import TYPE_CHECKING
 
-from ._version import __version__ as __version__
-from ._version_info import version_info as version_info
+from ._version import __version__, __version_tuple__
 
 from ._logger import logger
 
@@ -28,6 +27,7 @@
     _RDKIT_EX = None
 
 __all__ = [
+    '__verion__', '__version_tuple__',
     'logger',
     'InitRestart',
     'Angle', 'Dihedral', 'Distance', 'Settings',