Skip to content

Conversation

@thempel
Copy link
Collaborator

@thempel thempel commented Jan 22, 2026

Old openMM version seems broken on pypi, compare linked issue below. Upgrading to newest one.

Test with a fresh environment succeeded.

mamba create -n bioemu-test python==3.12
mamba activate bioemu-test
pip install ".[md]"

python -m openmm.testInstallation

closes #191

@thempel thempel requested a review from nw13slx January 22, 2026 13:04
@github-actions
Copy link

Summary

Summary
Generated on: 01/22/2026 - 13:20:50
Parser: Cobertura
Assemblies: 6
Classes: 26
Files: 26
Line coverage: 74.2% (2166 of 2918)
Covered lines: 2166
Uncovered lines: 752
Coverable lines: 2918
Total lines: 9615
Covered branches: 0
Total branches: 0
Method coverage: Feature is only available for sponsors

Coverage

src.bioemu - 87.3%
Name Line Branch
src.bioemu 87.3% ****
init.py 100%
chemgraph.py 100%
convert_chemgraph.py 98%
denoiser.py 98.1%
get_embeds.py 68.6%
md_utils.py 85.8%
model_utils.py 78%
models.py 94.1%
run_hpacker.py 0%
sample.py 88.3%
sde_lib.py 86.6%
seq_io.py 100%
shortcuts.py 100%
sidechain_relax.py 77.2%
so3_sde.py 91.7%
steering.py 76.7%
structure_module.py 84.3%
utils.py 65.6%
src.bioemu.colabfold_setup -
Name Line Branch
src.bioemu.colabfold_setup **** ****
init.py
src.bioemu.hpacker_setup - 58.8%
Name Line Branch
src.bioemu.hpacker_setup 58.8% ****
init.py
setup_hpacker.py 58.8%
src.bioemu.openfold.np - 44%
Name Line Branch
src.bioemu.openfold.np 44% ****
protein.py 31.2%
residue_constants.py 60.7%
src.bioemu.openfold.utils - 50.1%
Name Line Branch
src.bioemu.openfold.utils 50.1% ****
rigid_utils.py 50.1%
src.bioemu.training - 100%
Name Line Branch
src.bioemu.training 100% ****
foldedness.py 100%
loss.py 100%

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Bioemu[md] Hpacker Error

2 participants