From 874e5733de7ba9603983d7ff5565ccf4ff62ad86 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 10 Feb 2026 08:37:02 -0800 Subject: [PATCH 1/5] pin setuptools --- environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yml b/environment.yml index 4b9343130..5dd0a2916 100644 --- a/environment.yml +++ b/environment.yml @@ -40,6 +40,7 @@ dependencies: - pyyaml - rdkit - rich + - setuptools <82 - tqdm - typing-extensions - zstandard From 919e326fefa973c55f084ee93aa6933a23d1a061 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 10 Feb 2026 08:37:27 -0800 Subject: [PATCH 2/5] pin setuptools --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 5dd0a2916..2abcbebef 100644 --- a/environment.yml +++ b/environment.yml @@ -40,7 +40,7 @@ dependencies: - pyyaml - rdkit - rich - - setuptools <82 + - setuptools <82 # https://github.com/openforcefield/smirnoff99Frosst/issues/109 - tqdm - typing-extensions - zstandard From 01f5f36384bcc381d0d8e553b922d719c47e0a08 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 10 Feb 2026 11:42:32 -0800 Subject: [PATCH 3/5] pin smirnoff99frosst instead --- environment.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 2abcbebef..29dc3c881 100644 --- a/environment.yml +++ b/environment.yml @@ -40,7 +40,7 @@ dependencies: - pyyaml - rdkit - rich - - setuptools <82 # https://github.com/openforcefield/smirnoff99Frosst/issues/109 + - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109 - tqdm - typing-extensions - zstandard From 7fc4a868c29df5791991bf1e467bdab64edd418e Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 10 Feb 2026 13:15:45 -0800 Subject: [PATCH 4/5] add as run_constrained --- environment.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/environment.yml b/environment.yml index 29dc3c881..997cf46ec 100644 --- a/environment.yml +++ b/environment.yml @@ -40,7 +40,6 @@ dependencies: - pyyaml - rdkit - rich - - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109 - tqdm - typing-extensions - zstandard @@ -55,3 +54,5 @@ dependencies: - threadpoolctl - pip: - git+https://github.com/OpenFreeEnergy/gufe@main + - run_constrained: + - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109 From 5c4e224d817c7a297cd0320ea6838fe3159df39e Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 10 Feb 2026 13:19:18 -0800 Subject: [PATCH 5/5] add comment --- environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yml b/environment.yml index 997cf46ec..c45d8102a 100644 --- a/environment.yml +++ b/environment.yml @@ -55,4 +55,5 @@ dependencies: - pip: - git+https://github.com/OpenFreeEnergy/gufe@main - run_constrained: + # drop this pin when handled upstream in espaloma-feedstock - smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109