Set up versioneer

openforcefield · Oct 23, 2023 · 09a8c5d · 09a8c5d
1 parent c2bac8a
commit 09a8c5d
Show file tree

Hide file tree

Showing 8 changed files with 1,523 additions and 334 deletions.
diff --git a/.gitattributes b/.gitattributes
@@ -1 +1,2 @@
 ib/_version.py export-subst
+ibstore/_version.py export-subst
diff --git a/ibstore/__init__.py b/ibstore/__init__.py
@@ -1,3 +1,7 @@
 from ibstore._store import MoleculeStore
+from ibstore._version import get_versions
 
 __all__ = ("MoleculeStore",)
+
+__version__ = get_versions()["version"]
+del get_versions
diff --git a/ibstore/_forcefields.py b/ibstore/_forcefields.py
@@ -76,16 +76,12 @@ def _espaloma(molecule: Molecule, force_field_name: str) -> openmm.System:
     import espaloma as esp
 
     if not force_field_name.startswith("espaloma"):
-        raise NotImplementedError(
-            f"Force field {force_field_name} not implemented."
-        )
+        raise NotImplementedError(f"Force field {force_field_name} not implemented.")
 
     ff = force_field_name.split("-", 1)[1:2]
 
     if ff == []:
-        raise ValueError(
-            "espaloma force field must have an OpenFF force field too"
-        )
+        raise ValueError("espaloma force field must have an OpenFF force field too")
     else:
         ff = ff[0]
 

diff --git a/ibstore/_tests/data/ch.sqlite b/ibstore/_tests/data/ch.sqlite
Original file line number	Diff line number	Diff line change
		@@ -1 +1,2 @@
		ib/_version.py export-subst
		ibstore/_version.py export-subst