From 3d6557ea156498338fa47546271effabcfacb50d Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 14 Oct 2024 06:11:10 -0700 Subject: [PATCH 1/3] relax toolkit and rdkit deps --- devtools/conda-envs/test-env.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml index 089b5037..94369b07 100644 --- a/devtools/conda-envs/test-env.yaml +++ b/devtools/conda-envs/test-env.yaml @@ -19,9 +19,9 @@ dependencies: - rich - click - click-option-group - - rdkit =2024.03.5 + - rdkit >=2024.03.5 - openff-utilities - - openff-toolkit-base =0.15 + - openff-toolkit-base >=0.15 - openff-interchange # only needed because openff-toolkit-base - openff-forcefields >=2024.04.0 - openff-units From 8c4cb4612f9014de8911ec80b8e978e3c13493b9 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 14 Oct 2024 06:40:15 -0700 Subject: [PATCH 2/3] also update no-openeye env --- devtools/conda-envs/no_openeye.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/no_openeye.yaml b/devtools/conda-envs/no_openeye.yaml index 34c36bf8..78574007 100644 --- a/devtools/conda-envs/no_openeye.yaml +++ b/devtools/conda-envs/no_openeye.yaml @@ -21,7 +21,7 @@ dependencies: - rdkit =2024.03.5 - ambertools >=22 - openff-utilities - - openff-toolkit-base =0.15 + - openff-toolkit-base >=0.15 - openff-interchange # only needed because openff-toolkit-base - openff-forcefields >=2024.04.0 - openff-qcsubmit >=0.50 From e21cd22fc737cf121207db4001428e20a4f7561f Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 14 Oct 2024 07:54:21 -0700 Subject: [PATCH 3/3] don't relax rdkit pin --- devtools/conda-envs/test-env.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/conda-envs/test-env.yaml b/devtools/conda-envs/test-env.yaml index 94369b07..8802941c 100644 --- a/devtools/conda-envs/test-env.yaml +++ b/devtools/conda-envs/test-env.yaml @@ -19,7 +19,7 @@ dependencies: - rich - click - click-option-group - - rdkit >=2024.03.5 + - rdkit =2024.03.5 - openff-utilities - openff-toolkit-base >=0.15 - openff-interchange # only needed because openff-toolkit-base