From c3c881ebe50439bd9dd9ffd6fdd179f93cfe9323 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Iv=C3=A1n=20Pulido?= <2949729+ijpulidos@users.noreply.github.com> Date: Thu, 25 Jul 2024 22:46:37 -0400 Subject: [PATCH] Forcing openmmforcefields version. NAGL for testing. --- devtools/conda-envs/test_env.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index a4e216f..aef29cc 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -1,4 +1,4 @@ -name: feflow-test + name: feflow-test channels: - conda-forge - openeye @@ -9,12 +9,14 @@ dependencies: - openfe >=0.15 # TODO: Remove once we don't depend on openfe - openff-units - openmm + - openmmforcefields >=0.14.1 # TODO: remove when upstream deps fix this - pymbar <4 - pydantic=1 # TODO: Modify when we support pydantic 2 - python # Testing - openeye-toolkits + - openff-nagl # To use OpenFF's NAGL forcefield in tests - openmoltools # TODO: Remove once we refactor tests - perses # TODO: Remove once we don't depend on perses for tests - pytest