From 058a8d0a15abf5cd9a39b10a2fb569afe370188c Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Mon, 30 Mar 2026 16:05:41 -0700 Subject: [PATCH 1/3] update settings to include lipid17_merged --- cookbook/choose_protocol.ipynb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cookbook/choose_protocol.ipynb b/cookbook/choose_protocol.ipynb index 0fa4e59..8221d8c 100644 --- a/cookbook/choose_protocol.ipynb +++ b/cookbook/choose_protocol.ipynb @@ -324,7 +324,8 @@ " 'amber/ff14SB.xml',\n", " 'amber/tip3p_standard.xml',\n", " 'amber/tip3p_HFE_multivalent.xml',\n", - " 'amber/phosaa10.xml'\n", + " 'amber/phosaa10.xml',\n", + " 'amber/lipid17_merged.xml',\n", " ],\n", " \n", " # Small molecule force field to use with OpenMM template generator:\n", From d8fc730a6dfd97838cdfd2c33a2b19941f4ba2aa Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 31 Mar 2026 07:40:35 -0700 Subject: [PATCH 2/3] pin to openfe v1.10.0 --- environment.yaml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/environment.yaml b/environment.yaml index 74e7b8a..30c7c3b 100644 --- a/environment.yaml +++ b/environment.yaml @@ -13,6 +13,5 @@ dependencies: - pytest-cov - pytest-xdist - python - - gufe >=1.7.0, <1.8.0 - - openfe==1.8.0 + - openfe==1.10.0 - openff-interchange-base != 0.5.1 # https://github.com/openforcefield/openff-interchange/issues/1450 From e2242588da927de93077ee971f8a36c77c63bf00 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 31 Mar 2026 08:08:40 -0700 Subject: [PATCH 3/3] minpin numpy --- environment.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yaml b/environment.yaml index 30c7c3b..ea1ab03 100644 --- a/environment.yaml +++ b/environment.yaml @@ -8,6 +8,7 @@ dependencies: - nbval - nglview - notebook + - numpy <2.4.0 # https://github.com/OpenFreeEnergy/cinnabar/issues/198 - pip - pytest - pytest-cov