diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..665bcf0 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,5 @@ +[build-system] +requires = [ + "setuptools >= 65.6", + "pip >= 23" +] diff --git a/setup.py b/setup.py index 599a486..33f9014 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,16 @@ version='0.1.0', description='Tool to predict the electronic density of molecules using a SA-GPR model', url='https://github.com:lcmd-epfl/rho-predictor.git', - install_requires=[], + install_requires=[ + 'ase', + 'numpy', + 'scipy', + 'pyscf', + 'wigners', + 'equistore-core @ git+https://github.com/lab-cosmo/equistore.git@e5b9dc365369ba2584ea01e9d6a4d648008aaab8#subdirectory=python/equistore-core', + 'rascaline @ git+https://github.com/lab-cosmo/rascaline.git@87a361487b57345def5bad9cc668dc6f54b158f6', + 'qstack @ git+https://github.com/lcmd-epfl/Q-stack.git@f3cac3699dfe7e997f6c2bac9227a6cf5c3d0975' + ], packages=find_packages(), include_package_data=True, package_data={'': ['models/*.json']},