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Check if dgl 2.3.0 works #220

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merged 3 commits into from
Oct 8, 2024
Merged

Check if dgl 2.3.0 works #220

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02bd957
Check if dgl 2.3.0 works
mikemhenry Oct 7, 2024
e1d9459
drop python 3.9 from CI and add 3.12
mikemhenry Oct 7, 2024
fb5033f
update versioneer
mikemhenry Oct 7, 2024
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1 change: 1 addition & 0 deletions .gitattributes
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Original file line number Diff line number Diff line change
@@ -1,2 +1,3 @@
*.ipynb linguist-documentation
*.html linguist-documentation
espaloma/_version.py export-subst
4 changes: 2 additions & 2 deletions .github/workflows/CI.yaml
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Expand Up @@ -20,7 +20,7 @@ concurrency:

defaults:
run:
shell: bash -l {0}
shell: bash -leo pipefail {0}

jobs:
test:
Expand All @@ -31,9 +31,9 @@ jobs:
matrix:
os: ['ubuntu','macos']
python-version:
- "3.12"
- "3.11"
- "3.10"
- "3.9"

env:
OPENMM: ${{ matrix.cfg.openmm }}
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2 changes: 1 addition & 1 deletion devtools/conda-envs/espaloma.yaml
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Expand Up @@ -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
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3 changes: 3 additions & 0 deletions espaloma/__init__.py
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Expand Up @@ -29,3 +29,6 @@
__version__ = versions["version"]
__git_revision__ = versions["full-revisionid"]
del get_versions, versions

from . import _version
__version__ = _version.get_versions()['version']
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