Skip to content

[DNM] test to see if new number solver works in openfe #1843

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
mikemhenry wants to merge 2 commits into
base: main
Choose a base branch
from
Draft

[DNM] test to see if new number solver works in openfe #1843

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
d26adc3
test to see if new number solver works in openfe
mikemhenry Feb 12, 2026
545fd33
Merge remote-tracking branch 'origin/main' into test/pymbar-with-numba
mikemhenry Feb 12, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions environment.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@ dependencies:
- konnektor~=0.2.0
- lomap2>=3.2.1
- networkx
- numba
- numpy
- openfe-analysis>=0.3.1
- openff-interchange-base
Expand Down Expand Up @@ -54,6 +55,7 @@ dependencies:
- threadpoolctl
- pip:
- git+https://github.com/OpenFreeEnergy/gufe@main
- git+https://github.com/choderalab/pymbar.git@ed40ec3bbef03bb08938ad1a74d459b0d1ab81f7
- run_constrained:
# drop this pin when handled upstream in espaloma-feedstock
- smirnoff99frosst>=1.1.0.1 #https://github.com/openforcefield/smirnoff99Frosst/issues/109
2 changes: 1 addition & 1 deletion src/openfe/protocols/openmm_utils/multistate_analysis.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -241,7 +241,7 @@ def _get_free_energy(
mbar = MBAR(
u_ln,
N_l,
solver_protocol="robust",
solver_protocol="numba",
n_bootstraps=bootstraps,
bootstrap_solver_protocol="robust",
)
Expand Down
Loading