From b65d4ae0c9a0dbe51d198ddfc11e4ffa7e975eef Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Tue, 12 Nov 2024 11:08:54 -0600 Subject: [PATCH] MAINT: Constrain `openmm =8.1.2` --- devtools/conda-envs/beta_env.yaml | 2 +- devtools/conda-envs/dev_env.yaml | 2 +- devtools/conda-envs/docs_env.yaml | 2 +- devtools/conda-envs/test_env.yaml | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/devtools/conda-envs/beta_env.yaml b/devtools/conda-envs/beta_env.yaml index f6c952343..a8d8a2bb4 100644 --- a/devtools/conda-envs/beta_env.yaml +++ b/devtools/conda-envs/beta_env.yaml @@ -8,7 +8,7 @@ dependencies: - python - numpy >=1.21 - pydantic >=1.10.17,<3 - - openmm >=7.6 + - openmm # OpenFF stack - openff-toolkit ~=0.16.4 - openff-nagl ~=0.3.7 diff --git a/devtools/conda-envs/dev_env.yaml b/devtools/conda-envs/dev_env.yaml index a0be5ce0a..24cb5a17c 100644 --- a/devtools/conda-envs/dev_env.yaml +++ b/devtools/conda-envs/dev_env.yaml @@ -15,7 +15,7 @@ dependencies: - openff-units - ambertools =23 # Optional features - - openmm + - openmm =8.1.2 # smirnoff-plugins =2024 # de-forcefields # add back after smirnoff-plugins update - openff-nagl diff --git a/devtools/conda-envs/docs_env.yaml b/devtools/conda-envs/docs_env.yaml index a7f6e7c44..6164397ab 100644 --- a/devtools/conda-envs/docs_env.yaml +++ b/devtools/conda-envs/docs_env.yaml @@ -9,7 +9,7 @@ dependencies: - numpy =1 - pydantic =2 - openff-toolkit-base ~=0.16.4 - - openmm =8 + - openmm =8.1.2 - mbuild - foyer =1 - nglview diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index a62789c9d..b62685eed 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -14,7 +14,7 @@ dependencies: # Needs to be explicitly listed to not be dropped when AmberTools is removed - rdkit # Optional features - - openmm + - openmm =8.1.2 # smirnoff-plugins =2024 # de-forcefields # add back after smirnoff-plugins update - openff-nagl