From 81827a3593e016bf9256d7167642bf7455ba70a4 Mon Sep 17 00:00:00 2001
From: Jenny Fothergill <jennyfothergill@boisestate.edu>
Date: Fri, 3 May 2024 15:41:47 -0600
Subject: [PATCH 1/2] Switch to pyproject exclusively

trying to fix versioning on conda-forge
---
 pyproject.toml | 42 +++++++++++++++++++++++++++++++++---
 setup.py       | 58 --------------------------------------------------
 2 files changed, 39 insertions(+), 61 deletions(-)
 delete mode 100644 setup.py

diff --git a/pyproject.toml b/pyproject.toml
index 2758df1..c19b306 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,42 @@
 [build-system]
-requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
+requires = ["setuptools>=61.2", "versioningit"]
 build-backend = "setuptools.build_meta"
 
-[tool.setuptools_scm]
-write_to = "grits/__version__.py"
+[project]
+name = "grits"
+description = "A toolkit for working with coarse-grained systems"
+readme = "README.md"
+authors = [{name = "Jenny Fothergill", email = "jennyfothergill@boisestate.edu"}]
+license= {text = "GPLv3"}
+classifiers=[
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+]
+urls = {Homepage = "https://github.com/cmelab/grits"}
+requires-python = ">=3.8"
+dynamic = ["version"]
+
+[tool.setuptools]
+zip-safe = false
+include-package-data = true
+license-files = ["LICENSE"]
+
+[tool.setuptools.packages]
+find = {namespaces = false}
+
+[tool.setuptools.package-data]
+grits = ['"./compounds/*"']
+
+[tool.versioningit]
+default-version = "1+unknown"
+
+[tool.versioningit.format]
+distance = "{base_version}+{distance}.{vcs}{rev}"
+dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
+distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
+
+[tool.versioningit.vcs]
+method = "git"
+match = ["*"]
+default-tag = "0.0.0"
diff --git a/setup.py b/setup.py
deleted file mode 100644
index a762818..0000000
--- a/setup.py
+++ /dev/null
@@ -1,58 +0,0 @@
-from codecs import open
-from os import path
-
-from setuptools import find_packages, setup
-
-# Package meta-data.
-NAME = "grits"
-DESCRIPTION = "A toolkit for working with coarse-grained systems"
-URL = "https://github.com/cmelab/grits"
-EMAIL = "jennyfothergill@boisestate.edu"
-AUTHOR = "Jenny Fothergill"
-REQUIRES_PYTHON = ">=3.8"
-
-# What packages are required for this module to be executed?
-REQUIRED = []
-
-here = path.abspath(path.dirname(__file__))
-
-with open("README.md", "r", encoding="utf-8") as f:
-    long_description = f.read()
-
-
-def myversion():
-    from setuptools_scm.version import get_local_dirty_tag
-
-    def clean_scheme(version):
-        return get_local_dirty_tag(version) if version.dirty else "+clean"
-
-    return {"local_scheme": clean_scheme}
-
-
-setup(
-    name=NAME,
-    use_scm_version=myversion,
-    author=AUTHOR,
-    author_email=EMAIL,
-    description=DESCRIPTION,
-    long_description=long_description,
-    long_description_content_type="text/markdown",
-    url=URL,
-    license="GPLv3",
-    project_urls={
-        "Bug Tracker": f"{URL}/issues",
-    },
-    python_requires=REQUIRES_PYTHON,
-    packages=find_packages(exclude=("tests", "docs", "examples")),
-    package_data={"grits": ["compounds/*"]},
-    install_requires=REQUIRED,
-    include_package_data=True,
-    classifiers=[
-        # Trove classifiers
-        # Full list: https://pypi.python.org/pypi?%3Aaction=list_classifiers
-        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
-        "Programming Language :: Python",
-        "Programming Language :: Python :: 3",
-        "Programming Language :: Python :: 3.8",
-    ],
-)

From b428541d97a7cc4ced3912d15cfcadd796c8960c Mon Sep 17 00:00:00 2001
From: Jenny Fothergill <jennyfothergill@boisestate.edu>
Date: Fri, 3 May 2024 15:57:05 -0600
Subject: [PATCH 2/2] Update install instructions

---
 README.md | 22 +++++++---------------
 1 file changed, 7 insertions(+), 15 deletions(-)

diff --git a/README.md b/README.md
index 6be2c41..94f006e 100644
--- a/README.md
+++ b/README.md
@@ -12,29 +12,21 @@ GRiTS is a toolkit for working with coarse-grain systems. It uses [mBuild](https
 ### Installation
 #### Using a container
 
-To use GRiTS in a prebuilt container (using [Singularity](https://singularity.lbl.gov/)), run:
+To use GRiTS in a prebuilt container (using [Apptainer](https://apptainer.org/)), run:
 ```bash
-singularity pull docker://ghcr.io/cmelab/grits:0.4.1
-singularity exec grits_0.4.1.sif bash
+apptainer pull docker://ghcr.io/cmelab/grits:latest
+apptainer run grits_latest.sif python
 ```
 
 **Or** using [Docker](https://docs.docker.com/), run:
 ```bash
-docker pull ghcr.io/cmelab/grits:0.4.1
-docker run -it cmelab/grits:0.4.1
+docker pull ghcr.io/cmelab/grits:latest
+docker run -it cmelab/grits:latest
 ```
 
-#### Custom install
+#### Micromamba install
 To create a local environment with [micromamba](https://mamba.readthedocs.io/en/latest/user_guide/micromamba.html)), run:
 ```bash
-micromamba create -f environment.yml
+micromamba create grits -f environment.yml
 micromamba activate grits
 ```
-With the `grits` environment active, install the package with pip:
-```
-pip install .
-```
-And to test your installation, run:
-```
-pytest
-```