From 6c9fec82585a01fca4bb1edaa49827034fc351d6 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 12 Jul 2024 15:25:10 -0700
Subject: [PATCH] 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

---------

Co-authored-by: Iván Pulido <2949729+ijpulidos@users.noreply.github.com>
---
 .github/workflows/ci.yml | 4 ++--
 environment.yml          | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
index e28c553..4275dcd 100644
--- a/.github/workflows/ci.yml
+++ b/.github/workflows/ci.yml
@@ -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
diff --git a/environment.yml b/environment.yml
index f1d553e..568f392 100644
--- a/environment.yml
+++ b/environment.yml
@@ -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