Replace setup.py with pyproject.toml, update actions to latest versions

.github/workflows/CI.yaml

@@ -30,7 +30,7 @@ jobs:
         name: Checkout Branch / Pull Request
 
       - name: Install Mamba
-        uses: mamba-org/setup-micromamba@v1
+        uses: mamba-org/setup-micromamba@v2
         with:
           environment-file: environment-dev.yml
           create-args: >-
@@ -43,7 +43,7 @@ jobs:
         run: python -m pytest -v --cov=gmso --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs gmso
 
       - name: Upload Coverage Report
-        uses: codecov/codecov-action@v4
+        uses: codecov/codecov-action@v5
         with:
           name: GMSO-Coverage
           verbose: true
@@ -67,7 +67,7 @@ jobs:
         name: Checkout Branch / Pull Request
 
       - name: Install Mamba
-        uses: mamba-org/setup-micromamba@v1
+        uses: mamba-org/setup-micromamba@v2
         with:
           environment-file: environment-dev.yml
           create-args: >-
@@ -92,7 +92,7 @@ jobs:
         name: Checkout Branch / Pull Request
 
       - name: Install Mamba
-        uses: mamba-org/setup-micromamba@v1
+        uses: mamba-org/setup-micromamba@v2
         with:
           environment-file: environment-dev.yml
           create-args: python=3.12

environment-dev.yml

@@ -28,5 +28,5 @@ dependencies:
   - pandas
   - symengine
   - python-symengine
-  - hoomd
+  - hoomd>=4.0,<5.0
   - importlib_resources

pyproject.toml

@@ -0,0 +1,54 @@
+[build-system]
+requires = ["setuptools>=61.2", "versioningit"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "gmso"
+description = "A flexible storage of chemical topology for molecular simulation."
+readme = "README.md"
+authors = [
+  {name = "Matthew W Thompson", email = "matt.thompson@vanderbilt.edu"},
+  {name = "Justin Gilmer", email = "justin.b.gilmer@vanderbilt.edu"},
+]
+maintainers = [
+  {name = "Nicholas Craven", email = "nicholas.c.craven@vanderbilt.edu"},
+  {name = "Chris Jones", email = "chrisjones4@u.boisestate.edu"},
+]
+license= {text = "MIT"}
+classifiers=[
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+    "License :: OSI Approved :: MIT License",
+    "Natural Language :: English",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Operating System :: Microsoft :: Windows",
+    "Operating System :: POSIX",
+    "Operating System :: Unix",
+    "Operating System :: MacOS",
+]
+urls = {Homepage = "https://github.com/mosdef-hub/gmso"}
+requires-python = ">=3.9"
+dynamic = ["version"]
+
+[tool.setuptools]
+zip-safe = false
+include-package-data = true
+license-files = ["LICENSE"]
+
+[tool.setuptools.packages]
+find = {namespaces = false}
+
+[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"

setup.cfg

@@ -22,6 +22,4 @@ omit =
 
 [bumpversion:file:gmso/__init__.py]
 
-[bumpversion:file:setup.py]
-
 [bumpversion:file:docs/conf.py]