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bump to openfe v1.10.0 and update settings to include lipid17_merged #302

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Merged
atravitz merged 3 commits into from
Mar 31, 2026
Merged

bump to openfe v1.10.0 and update settings to include lipid17_merged #302

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058a8d0
update settings to include lipid17_merged
atravitz Mar 30, 2026
d8fc730
pin to openfe v1.10.0
atravitz Mar 31, 2026
e224258
minpin numpy
atravitz Mar 31, 2026
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3 changes: 2 additions & 1 deletion cookbook/choose_protocol.ipynb
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Expand Up @@ -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",
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4 changes: 2 additions & 2 deletions environment.yaml
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Expand Up @@ -8,11 +8,11 @@ dependencies:
- nbval
- nglview
- notebook
- numpy <2.4.0 # https://github.com/OpenFreeEnergy/cinnabar/issues/198
- pip
- pytest
- 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
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