Remove use of pkg_resources (#166)

* Remove use of deprecated `pkg_resources` * Parallelize tests
openforcefield · Aug 7, 2023 · 8bde6a0 · 8bde6a0
1 parent 41534f5
commit 8bde6a0
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Showing 6 changed files with 21 additions and 16 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -69,7 +69,7 @@ jobs:
     - name: Run Tests
       shell: bash -l {0}
       run: |
-        pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/tests/
+        pytest -v --cov=openff --cov-report=xml --color=yes openff/fragmenter/tests/ -nauto
 
     - name: CodeCov
       uses: codecov/codecov-action@v3

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -17,7 +17,7 @@ repos:
   - id: isort
     files: ^openff
 - repo: https://github.com/PyCQA/flake8
-  rev: 6.0.0
+  rev: 6.1.0
   hooks:
   - id: flake8
     files: ^openff
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -2,19 +2,19 @@ name: openff-fragmenter-test
 
 channels:
   - conda-forge
-  - defaults
-
 dependencies:
-
-    # Core dependencies
+    # Core
   - python
+  - pydantic
+  - jinja2
 
+    # OpenFF stack
   - openff-toolkit-base >=0.11.0
   - openff-utilities >=0.1.9
+
+    # Optional tools
   - ambertools
   - rdkit
-  - pydantic
-  - jinja2
 
     # Testing
   - pytest

diff --git a/openff/fragmenter/depiction.py b/openff/fragmenter/depiction.py
@@ -6,8 +6,11 @@
 from openff.fragmenter.fragment import BondTuple, FragmentationResult
 from openff.fragmenter.utils import get_map_index
 from openff.toolkit.topology import Molecule
-from openff.utilities import MissingOptionalDependencyError, requires_oe_module
-from pkg_resources import resource_filename
+from openff.utilities import (
+    MissingOptionalDependencyError,
+    get_data_file_path,
+    requires_oe_module,
+)
 
 
 @requires_oe_module("oechem")
@@ -341,8 +344,9 @@ def depict_fragments(
             for bond_tuple, fragment in fragments.items()
         ]
 
-    template_path = resource_filename(
-        "openff.fragmenter", os.path.join("data", "report-template.html")
+    template_path = get_data_file_path(
+        os.path.join("data", "report-template.html"),
+        "openff.fragmenter",
     )
 
     with open(template_path) as file:

diff --git a/openff/fragmenter/tests/test_utils.py b/openff/fragmenter/tests/test_utils.py
@@ -69,7 +69,7 @@ def from_smiles(self, *args, **kwargs):
     assert isinstance(Molecule.from_smiles("C"), Molecule)
 
     assert all(
-        type(original) == type(current)
+        type(original) is type(current)
         for original, current in zip(
             original_toolkits, GLOBAL_TOOLKIT_REGISTRY.registered_toolkits
         )

diff --git a/openff/fragmenter/utils.py b/openff/fragmenter/utils.py
@@ -9,7 +9,7 @@
     ToolkitRegistry,
     ToolkitWrapper,
 )
-from pkg_resources import resource_filename
+from openff.utilities import get_data_file_path
 
 
 def default_functional_groups() -> Dict[str, str]:
@@ -28,8 +28,9 @@ def default_functional_groups() -> Dict[str, str]:
         the corresponding SMARTS pattern.
     """
 
-    file_name = resource_filename(
-        "openff.fragmenter", os.path.join("data", "default-functional-groups.json")
+    file_name = get_data_file_path(
+        os.path.join("data", "default-functional-groups.json"),
+        "openff.fragmenter",
     )
 
     with open(file_name, "r") as file: