From 1bf70d2b4e2e9334a42a26cfeef9bc6349581ec3 Mon Sep 17 00:00:00 2001
From: nbruciaferri <nbruciaferri@gmail.com>
Date: Wed, 15 May 2024 10:01:10 -0700
Subject: [PATCH] Added MANIFEST.in for setuptools and moved the scripts folder
 to cosolvkit/cli to allow conda package building

---
 MANIFEST.in                                              | 5 +++++
 README.md                                                | 2 +-
 {scripts => cosolvkit/cli}/__init__.py                   | 0
 {scripts => cosolvkit/cli}/create_cosolvent_system.py    | 0
 {scripts => cosolvkit/cli}/post_simulation_processing.py | 0
 pyproject.toml                                           | 3 ---
 setup.py                                                 | 8 +++-----
 7 files changed, 9 insertions(+), 9 deletions(-)
 create mode 100644 MANIFEST.in
 rename {scripts => cosolvkit/cli}/__init__.py (100%)
 rename {scripts => cosolvkit/cli}/create_cosolvent_system.py (100%)
 rename {scripts => cosolvkit/cli}/post_simulation_processing.py (100%)
 delete mode 100644 pyproject.toml

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'
           ]
       }