From 39396287c12f41792e651e690123b165621a0d99 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 8 Jul 2024 16:24:31 -0700 Subject: [PATCH 1/3] downpin openmmforcefields to avoid gaff issues --- 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 088fd9587..b0deb930a 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -18,6 +18,7 @@ dependencies: - openff-nagl # - openff-fragmenter # - openff-qcsubmit + - openmmforcefields=0.12 - gromacs >=2021=nompi* - lammps - rich From 945ffd5e50304de6211d78d2417f4980dbbe07b1 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 8 Jul 2024 16:25:21 -0700 Subject: [PATCH 2/3] or allow >=0.14 --- 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 b0deb930a..6b1b8a3b9 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -18,7 +18,7 @@ dependencies: - openff-nagl # - openff-fragmenter # - openff-qcsubmit - - openmmforcefields=0.12 + - openmmforcefields=0.12,>=0.14 - gromacs >=2021=nompi* - lammps - rich From e16ac42b5a9f474f60843b9a4bb4abcc5ddabef4 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Mon, 8 Jul 2024 17:16:51 -0700 Subject: [PATCH 3/3] use correct character for "or" in conda env yaml --- 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 6b1b8a3b9..121d4ec89 100644 --- a/devtools/conda-envs/examples_env.yml +++ b/devtools/conda-envs/examples_env.yml @@ -18,7 +18,7 @@ dependencies: - openff-nagl # - openff-fragmenter # - openff-qcsubmit - - openmmforcefields=0.12,>=0.14 + - openmmforcefields=0.12|>=0.14 # https://github.com/openmm/openmmforcefields/pull/329 - gromacs >=2021=nompi* - lammps - rich