Merge pull request #40 from OpenFreeEnergy/spruce-up

Update CI & packaging
OpenFreeEnergy · Nov 15, 2023 · 7410ba7 · 7410ba7
2 parents 4b1f092 + 20caef9
commit 7410ba7
Show file tree

Hide file tree

Showing 12 changed files with 82 additions and 3,104 deletions.
diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -29,12 +29,13 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.9", "3.10"]
-        rdkit-version: ["2021", "latest"]
+        python-version: ["3.9", "3.10", "3.11"]
+        rdkit-version: ["latest", ]
         os: [ubuntu-latest, macos-11]
-        exclude:
+        include:
           - rdkit-version: "2021"
-            python-version: "3.10"
+            python-version: "3.9"
+            os: ubuntu-latest
 
     steps:
       - uses: actions/checkout@v2

diff --git a/devtools/conda-envs/CI_env.yaml b/devtools/conda-envs/CI_env.yaml
@@ -6,7 +6,6 @@ dependencies:
   - numpy
   - matplotlib
   - rdkit
-  - boost-cpp
   - pytest
   - codecov
   - gufe >= 0.9.0
diff --git a/devtools/conda-recipe/build.sh b/devtools/conda-recipe/build.sh
diff --git a/devtools/conda-recipe/meta.yaml b/devtools/conda-recipe/meta.yaml
diff --git a/devtools/travis-ci/install.sh b/devtools/travis-ci/install.sh
diff --git a/lomap/__init__.py b/lomap/__init__.py
@@ -58,6 +58,8 @@
       strict, loose = db_mol.build_matrices()
       nx_graph = db_mol.build_graph() 
 """
+from importlib.metadata import version
+__version__ = version("lomap2")
 
 from .dbmol import DBMolecules
 from .dbmol import SMatrix
@@ -73,6 +75,3 @@
 del mcs
 
 from . import _due
-
-from . import _version
-__version__ = _version.get_versions()['version']