Merge pull request #78 from jennyfothergill/main

Fix versioning

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
-```

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 = "[email protected]"}]
+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"