Merge pull request #47 from OpenFreeEnergy/move_things2utils

Move things to utils, test interchange creation

.pre-commit-config.yaml

@@ -2,7 +2,7 @@ ci:
   autoupdate_schedule: "quarterly"
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.4.0
+  rev: v4.6.0
   hooks:
   - id: check-yaml
   - id: debug-statements
@@ -12,23 +12,23 @@ repos:
   - id: check-executables-have-shebangs
   - id: check-json
 - repo: https://github.com/psf/black
-  rev: 22.12.0
+  rev: 24.8.0
   hooks:
   - id: black
     files: ^openfe_gromacs
 - repo: https://github.com/PyCQA/isort
-  rev: 5.12.0
+  rev: 5.13.2
   hooks:
   - id: isort
     files: ^openfe_gromacs
 - repo: https://github.com/PyCQA/flake8
-  rev: 6.0.0
+  rev: 7.1.1
   hooks:
   - id: flake8
     files: ^openfe_gromacs
     additional_dependencies: [Flake8-pyproject]
 - repo: https://github.com/asottile/pyupgrade
-  rev: 'v3.3.1'
+  rev: 'v3.17.0'
   hooks:
   - id: pyupgrade
     args:

environment.yml

@@ -9,3 +9,5 @@ dependencies:
   - pytest
   - pytest-xdist
   - pytest-cov
+  - pip:
+    - git+https://github.com/openforcefield/openff-interchange.git

openfe_gromacs/__init__.py

@@ -1,3 +1,5 @@
+from importlib.metadata import version
+
 from gufe import (
     AlchemicalNetwork,
     ChemicalSystem,
@@ -19,3 +21,5 @@
     ProtocolUnitResult,
     execute_DAG,
 )
+
+__version__ = version("openfe_gromacs")