Migrate to versioneer (#65)

.gitignore

@@ -107,5 +107,3 @@ ENV/
 
 # PyCharm
 .idea
-
-*/_version.py

devtools/envs/base.yaml

@@ -28,7 +28,7 @@ dependencies:
 
   - openmm  # regression testing energies
 
-  - versioningit
+  - versioneer
 
   - pre-commit
   - isort

pyproject.toml

@@ -1,5 +1,5 @@
 [build-system]
-requires = ["setuptools>=61.0", "wheel", "versioningit~=2.0"]
+requires = ["setuptools>=61.0", "wheel", "versioneer"]
 build-backend = "setuptools.build_meta"
 
 [project]
@@ -16,25 +16,20 @@ classifiers = ["Programming Language :: Python :: 3"]
 zip-safe = false
 include-package-data = true
 
+[tool.setuptools.dynamic]
+version = {attr = "smee.__version__"}
+
 [tool.setuptools.packages.find]
 namespaces = true
 where = ["."]
 
-[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"
-
-[tool.versioningit.write]
-file = "smee/_version.py"
+[tool.versioneer]
+VCS = "git"
+style = "pep440"
+versionfile_source = "smee/_version.py"
+versionfile_build = "smee/_version.py"
+tag_prefix = ""
+parentdir_prefix = "smee-"
 
 [tool.black]
 line-length = 88

smee/__init__.py

@@ -4,17 +4,33 @@
 Differentiably evaluate energies of molecules using SMIRNOFF force fields
 """
 
-from ._version import __version__
-from .ff import convert_handlers, convert_interchange
-from .geometry import add_v_site_coords, compute_v_site_coords
-from .potentials import compute_energy, compute_energy_potential
-
-__all__ = [
-    "__version__",
-    "add_v_site_coords",
-    "compute_v_site_coords",
-    "convert_handlers",
-    "convert_interchange",
-    "compute_energy",
-    "compute_energy_potential",
-]
+from . import _version
+
+__version__ = _version.get_versions()["version"]
+
+__all__ = ["__version__"]
+
+
+import inspect
+
+# a hack to prevent pip failing as dependencies are 'not installed' in the build
+# environment
+if not any(
+    "setuptools" in record.filename or "pip" in record.filename
+    for record in inspect.stack()
+):
+    from .ff import convert_handlers, convert_interchange
+    from .geometry import add_v_site_coords, compute_v_site_coords
+    from .potentials import compute_energy, compute_energy_potential
+
+    __all__ = [
+        "__version__",
+        "add_v_site_coords",
+        "compute_v_site_coords",
+        "convert_handlers",
+        "convert_interchange",
+        "compute_energy",
+        "compute_energy_potential",
+    ]
+
+del inspect