Check if dgl 2.3.0 works (#220)

* Check if dgl 2.3.0 works * drop python 3.9 from CI and add 3.12 * update versioneer
choderalab · Oct 8, 2024 · dd0bf1a · dd0bf1a
1 parent cb8e5b2
commit dd0bf1a
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diff --git a/.gitattributes b/.gitattributes
@@ -1,2 +1,3 @@
 *.ipynb linguist-documentation
 *.html linguist-documentation
+espaloma/_version.py export-subst
diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -20,7 +20,7 @@ concurrency:
 
 defaults:
   run:
-    shell: bash -l {0}
+    shell: bash -leo pipefail {0}
 
 jobs:
   test:
@@ -31,9 +31,9 @@ jobs:
       matrix:
         os: ['ubuntu','macos']
         python-version:
+          - "3.12"
           - "3.11"
           - "3.10"
-          - "3.9"
 
     env:
       OPENMM: ${{ matrix.cfg.openmm }}

diff --git a/devtools/conda-envs/espaloma.yaml b/devtools/conda-envs/espaloma.yaml
@@ -19,7 +19,7 @@ dependencies:
   - openmmforcefields >=0.11.2
   - tqdm
   - pydantic <2  # We need our deps to fix this
-  - dgl =1.1.2
+  - dgl =2.3.0
   - qcportal =0.15.8
   # Testing
   - pytest

diff --git a/espaloma/__init__.py b/espaloma/__init__.py
@@ -29,3 +29,6 @@
 __version__ = versions["version"]
 __git_revision__ = versions["full-revisionid"]
 del get_versions, versions
+
+from . import _version
+__version__ = _version.get_versions()['version']