diff --git a/MANIFEST.in b/MANIFEST.in new file mode 100644 index 0000000..a5ed595 --- /dev/null +++ b/MANIFEST.in @@ -0,0 +1,5 @@ +include README.md +include LICENSE +include docs/* +include example/* +include cosolvkit/data/* \ No newline at end of file diff --git a/README.md b/README.md index 065f524..210bef2 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -[![made-with-python](https://img.shields.io/badge/Made%20with-Python-1f425f.svg)](https://www.python.org/) [![License: LGPL v2.1](https://img.shields.io/badge/License-LGPL_v2.1-green.svg)](https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html) [![PyPI - Version](https://img.shields.io/pypi/v/cosolvkit)](https://pypi.org/project/cosolvkit/0.4.6/) [![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/) +[![made-with-python](https://img.shields.io/badge/Made%20with-Python-1f425f.svg)](https://www.python.org/) [![License: LGPL v2.1](https://img.shields.io/badge/License-LGPL_v2.1-green.svg)](https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html) [![PyPI - Version](https://img.shields.io/pypi/v/cosolvkit)](https://pypi.org/project/cosolvkit/0.4.7/) [![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/) [![Documentation Status](https://readthedocs.org/projects/cosolvkit/badge/?version=latest)](https://cosolvkit.readthedocs.io/en/latest/?badge=latest) diff --git a/scripts/__init__.py b/cosolvkit/cli/__init__.py similarity index 100% rename from scripts/__init__.py rename to cosolvkit/cli/__init__.py diff --git a/scripts/create_cosolvent_system.py b/cosolvkit/cli/create_cosolvent_system.py similarity index 100% rename from scripts/create_cosolvent_system.py rename to cosolvkit/cli/create_cosolvent_system.py diff --git a/scripts/post_simulation_processing.py b/cosolvkit/cli/post_simulation_processing.py similarity index 100% rename from scripts/post_simulation_processing.py rename to cosolvkit/cli/post_simulation_processing.py diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index 8cf3256..0000000 --- a/pyproject.toml +++ /dev/null @@ -1,3 +0,0 @@ -[build-system] -requires = ["setuptools>=61.0"] -build-backend = "setuptools.build_meta" \ No newline at end of file diff --git a/setup.py b/setup.py index 6ab1f21..d431dc0 100644 --- a/setup.py +++ b/setup.py @@ -18,14 +18,12 @@ def find_files(directory): setup(name="cosolvkit", - version='0.4.6', + version='0.4.7', description="CosolvKit", author="Niccolo Bruciaferri, Jerome Eberhardt", author_email="forli@scripps.edu", url="https://github.com/forlilab/cosolvkit", packages=find_packages(exclude=['docs']), - package_data={"cosolvkit" : ["data/*"]}, - data_files=[("", ["README.md", "LICENSE"])], include_package_data=True, zip_safe=False, license="LGPL-2.1", @@ -37,8 +35,8 @@ def find_files(directory): "Topic :: Scientific/Engineering"], entry_points={ 'console_scripts': [ - 'create_cosolvent_system=scripts.create_cosolvent_system:main', - 'post_simulation_processing=scripts.post_simulation_processing:main' + 'create_cosolvent_system=cosolvkit.cli.create_cosolvent_system:main', + 'post_simulation_processing=cosolvkit.cli.post_simulation_processing:main' ] }