diff --git a/pyproject.toml b/pyproject.toml index f1acf50..10aecbf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -18,11 +18,22 @@ classifiers = [ "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 3", ] -requires-python = ">=3.8" +requires-python = "==3.11" # Declare any run-time dependencies that should be installed with the package. -#dependencies = [ +dependencies = [ # "importlib-resources;python_version<'3.10'", -#] + "numpy", + "scipy", + "matplotlib", + "pillow", + "pandas", + "anytree", + "networkx", + "rdkit", + "openmm", + "lammps", + "mdtraj", +] # Update the urls once the hosting is set up. #[project.urls] @@ -32,7 +43,22 @@ requires-python = ">=3.8" [project.optional-dependencies] test = [ "pytest>=6.1.2", - "pytest-runner" + "pytest-runner", + "pytest-cov", + "codecov", +] +jupyter = [ + "jupyterlab", + "ipywidgets==8.0.4", +] +visuals = [ + "rich", + "nglview", + "py3Dmol", +] +chemdb = [ + "cirpy", + "chemspipy", ] [tool.setuptools]