diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index d7d5b49..0231c2f 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,7 +27,6 @@ jobs: run: | python -m pip install --upgrade pip python -m pip install flake8 pytest - if [ -f requirements.txt ]; then pip install -r requirements.txt; fi python -m pip install . - name: Lint with flake8 run: | diff --git a/setup.py b/setup.py index 9c75fd5..1099ec0 100644 --- a/setup.py +++ b/setup.py @@ -1,5 +1,7 @@ +import os.path from setuptools import setup, find_packages + setup( name='transition_sampling', version='0.0.1', @@ -8,9 +10,19 @@ entry_points={ 'console_scripts': ['aimless_driver=transition_sampling.driver:main'], }, + install_requires=['cp2k-input-tools', + 'cp2k-output-tools', + 'numpy', + 'pandas', + 'mdtraj', + 'scipy', + 'pyyaml', + 'schema', + 'parmed'], + package_data={'transition-sampling': [os.path.join('data', '*')]}, url='', license='MIT', author='Isaiah Lemmon', author_email='lemmoi@uw.edu', description='MD engine agnostic Aimless Shooting algorithm' -) \ No newline at end of file +)