Merge pull request #45 from chrisjonesBSU/fix-env

Update fork of antefoyer that is used, replace `setup.py` with `pyproject.toml`

.github/workflows/CI.yaml

@@ -1,4 +1,4 @@
-name: test
+name: CI
 on:
   push:
     branches:
@@ -17,20 +17,20 @@ jobs:
     strategy:
       matrix:
         os: [ macOS-latest, ubuntu-latest ]
-        python-version: ["3.9", "3.10", "3.11"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
     defaults:
       run:
         shell: bash -l {0}
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
         name: Checkout Branch
 
       - name: Install Mamba
-        uses: mamba-org/provision-with-micromamba@main
+        uses: mamba-org/setup-micromamba@v2
         with:
           environment-file: environment-dev.yml
-          extra-specs: |
+          create-args: >-
             python=${{ matrix.python-version }}
 
       - name: Install Package
@@ -42,7 +42,7 @@ jobs:
           coverage xml
 
       - name: Upload coverage reports to Codecov
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v5
 
   bleeding-edge-test:
     if: github.event.pull_request.draft == false
@@ -53,15 +53,15 @@ jobs:
         shell: bash -l {0}
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
         name: Checkout Branch / Pull Request
 
       - name: Install Mamba
         uses: mamba-org/provision-with-micromamba@main
         with:
           environment-file: environment-dev.yml
           extra-specs: |
-            python=3.8
+            python=3.12
 
       - name: Clone GMSO
         run: |

environment-dev.yml

@@ -2,6 +2,7 @@ name: forcefields-dev
 channels:
   - conda-forge
 dependencies:
+  - python >=3.9, <3.13
   - bump2version
   - foyer
   - pytest
@@ -11,4 +12,4 @@ dependencies:
   - gmso >= 0.9.0
   - pydantic >= 2
   - pip:
-      - "--editable=git+https://github.com/rsdefever/antefoyer.git#egg=antefoyer"
+      - git+https://github.com/chrisjonesBSU/antefoyer.git@main

pyproject.toml

@@ -0,0 +1,53 @@
+[build-system]
+requires = ["setuptools>=61.2", "versioningit"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "focefield_utilities"
+description = "XML conversion utilities for MoSDeF forcefields."
+readme = "README.md"
+authors = [
+  {name = "Umesh Timalsina", email = "umesh.timalsina@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/forcefield_utilities"}
+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"