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see which dlg + openff toolkit versions work with espaloma_charge (#39)
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* see if version 1.1.3 works with espaloma_charge

* see if python 3.12 helps on osx

* lets see if a new openff-toolkit works + test dgl pin syntax

* fix pin syntax

* no python 3.12 builds for dgl 1.x

* Remove upper bound on openff toolkit, 0.16 is working, rather CI tell us if 0.17 doesnt

* now lets try dgl 2.x

* fix pin syntax

* expand python test matrix to see what is missing

* test macos-12

* bump CI

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Co-authored-by: Iván Pulido <[email protected]>
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mikemhenry and ijpulidos authored Jul 12, 2024
1 parent 093de91 commit 6c9fec8
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4 changes: 2 additions & 2 deletions .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -22,8 +22,8 @@ jobs:
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest, macos-13]
python-version: ["3.9", "3.11"]
os: [ubuntu-latest, macos-latest, macos-12]
python-version: ["3.9", "3.10", "3.11", "3.12"]

steps:
- uses: actions/checkout@v3
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4 changes: 2 additions & 2 deletions environment.yml
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Expand Up @@ -5,8 +5,8 @@ channels:
- conda-forge
dependencies:
- python
- openff-toolkit >=0.14.*,<0.15
- openff-toolkit >=0.14.*
- pytest
- pytorch
- dgl==1.1.2
- dgl ~=2.
- torchdata

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