From d5d00e022b5b0b92596ac41ab071110f03b3e562 Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Wed, 9 Apr 2025 16:16:52 +1000 Subject: [PATCH 1/4] Remove python version pin and require up-to-date openff-toolkit-examples --- devtools/conda-envs/examples_env.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 7a6e2aad1..3d351179e 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -3,7 +3,7 @@ channels: - conda-forge dependencies: - pip - - python=3.11 + - python - jupyterlab>=4 - ipywidgets>=8 # Cookbook @@ -13,7 +13,7 @@ dependencies: - requests - packaging # Examples - - openff-toolkit-examples>=0.16.6 + - openff-toolkit-examples>=0.16.8 - openff-interchange ~=0.4.2 - openff-nagl # - openff-fragmenter From 470fb382e69a46239b0ac938d7de8842ed82601b Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Wed, 9 Apr 2025 16:45:12 +1000 Subject: [PATCH 2/4] add NAGL's training deps to examples env --- devtools/conda-envs/examples_env.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index 3d351179e..ad5aaf5b4 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -26,5 +26,8 @@ dependencies: - parmed - nglview ~=3.0.6 - psi4 + # openff-nagl optional training deps + - pyarrow + - dgl # torchdata.datapipes was removed in 0.10.0 - torchdata<=0.9.0 From 6eb88faa18883883210639c970df6fad5e2cf921 Mon Sep 17 00:00:00 2001 From: "Josh A. Mitchell" Date: Wed, 9 Apr 2025 08:23:01 +0000 Subject: [PATCH 3/4] Add OpenFF-recharge to examples env --- devtools/conda-envs/examples_env.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index ad5aaf5b4..e6ea4697b 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -29,5 +29,6 @@ dependencies: # openff-nagl optional training deps - pyarrow - dgl + - openff-recharge # torchdata.datapipes was removed in 0.10.0 - torchdata<=0.9.0 From 8b8fd7b4e772ac7f5216ae03bbc1790b61f3eda9 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Thu, 10 Apr 2025 19:38:28 -0500 Subject: [PATCH 4/4] Debug --- devtools/conda-envs/examples_env.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/examples_env.yml b/devtools/conda-envs/examples_env.yml index e6ea4697b..110556cf2 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -3,7 +3,7 @@ channels: - conda-forge dependencies: - pip - - python + - python=3.11 - jupyterlab>=4 - ipywidgets>=8 # Cookbook