From d1e3abe9d00da66d35c714414fb2e26db671c8fa Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Tue, 2 Jun 2026 12:15:58 +0200 Subject: [PATCH] Update env --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 247f36f1..9da35a67 100644 --- a/environment.yml +++ b/environment.yml @@ -12,7 +12,6 @@ dependencies: - lomap2>=3.2.1 - networkx - numpy - - openfe-analysis>=0.4.0 # min pin https://github.com/OpenFreeEnergy/openfe/issues/1834#issuecomment-3920079481, no max to check issues with new versions - openff-interchange-base >=0.5.0,!= 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 and https://github.com/OpenFreeEnergy/openfe/pull/1901 - openff-nagl-base >=0.3.3 - openff-nagl-models>=0.1.2 @@ -54,6 +53,7 @@ dependencies: - threadpoolctl - pip: - git+https://github.com/OpenFreeEnergy/gufe@main + - git+https://github.com/OpenFreeEnergy/openfe_analysis@main - run_constrained: # drop this pin when handled upstream in espaloma-feedstock - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109