Merge pull request #28 from MDAnalysis/update-deployment

Update deployment

.github/workflows/docs.yaml

@@ -39,7 +39,6 @@ jobs:
     - name: Build and install package
       run: |
           mamba env update -n test -f devtools/conda-envs/test_env.yaml
-          python setup.py build_ext -i
           python -m pip install -e .
 
     - name: build docs
@@ -59,4 +58,4 @@ jobs:
       if: github.event_name == 'pull_request'
       with:
         name: pr_docs
-        path: ./docs/build/
+        path: ./docs/build/

.github/workflows/gh-ci.yaml

@@ -155,11 +155,11 @@ jobs:
 
     - name: Install dependencies
       run: |
-        pip install setuptools cython numpy twine
+        pip install pipx twine
 
     - name: Build package
       run: |
-        python setup.py sdist
+        python -m pipx run build --sdist
 
     - name: Check package build
       run: |

CHANGELOG.md

@@ -20,13 +20,17 @@ The rules for this file:
 
 ### Authors
 - ianmkenney
+- IAlibay
 
 ### Added
+- Support for Python 3.12 (PR #28)
 
 ### Fixed
+- Removed import of analysis.hbonds and associated import warning (PR #28)
 
 ### Changed
 - reorganized Sphinx docs (PR #26)
+- switch from versioneer to versioningit (PR #28)
 
 ### Removed
 
@@ -59,4 +63,4 @@ listed in the AUTHORS.md file.
 
 [Unreleased]: https://github.com/MDAnalysis/waterdynamics/compare/1.0.0...HEAD
 [1.0.0]: https://github.com/MDAnaylsis/waterdynamics/compare/0.1.0...1.0.0
-[0.1.0]: https://github.com/MDAnalysis/waterdynamics/releases/tag/0.1.0
+[0.1.0]: https://github.com/MDAnalysis/waterdynamics/releases/tag/0.1.0

pyproject.toml

@@ -1,7 +1,7 @@
 [build-system]
 requires = [
   "setuptools >= 40.9.0",
-  "wheel",
+  "versioningit",
 ]
 build-backend = "setuptools.build_meta"
 
@@ -15,6 +15,20 @@ authors = [
 maintainers = [
     {name = "MDAnalysis", email = "mdanalysis@numfocus.org"},
 ]
+classifiers = [
+    "Development Status :: 6 - Mature",
+    "Environment :: Console",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
+    "Programming Language :: C",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Software Development :: Libraries :: Python Modules",
+]
 readme = "README.md"
 requires-python = ">=3.9"
 dependencies = [
@@ -23,6 +37,8 @@ dependencies = [
 ]
 keywords = [
     "molecular simulations",
+    "molecular dynamics",
+    "water analysis",
 ]
 dynamic = [
     "version",
@@ -44,6 +60,9 @@ doc = [
 source = "https://github.com/MDAnalysis/waterdynamics"
 documentation = "https://mdanalysis.org/waterdynamics"
 
+[tool.setuptools.packages]
+find = {namespaces = false, exclude=["devtools", "docs"]}
+
 [tool.pytest.ini_options]
 minversion = "6.0"
 testpaths = [
@@ -52,4 +71,40 @@ testpaths = [
 
 [tool.black]
 line-length = 80
-extend-exclude = "versioneer.py"
+
+[tool.versioningit]
+default-version = "1+unknown"
+
+[tool.versioningit.vcs]
+method = "git"
+# the below line expects tags to look like '1.0.2'.
+# if prefixing with a v, e.g. 'v1.0.2', change it to ["v*"]
+match = ["*"]
+
+[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.coverage.run]
+omit = [
+    # Omit the tests
+    "*/tests/*",
+]
+
+[tool.coverage.report]
+exclude_also = [
+    "if TYPE_CHECKING:",
+]
+
+[tool.isort]
+multi_line_output = 3
+include_trailing_comma = true
+force_grid_wrap = 0
+use_parentheses = true
+line_length = 80
+
+[tool.yapf]
+COLUMN_LIMIT = 80
+INDENT_WIDTH = 4
+USE_TABS = false

readthedocs.yaml

@@ -12,7 +12,7 @@ build:
 
 python:
   install:
-    - method: setuptools
+    - method: pip
       path: .
 
 conda: