chore: add cache_so3_dir to sample.main

[josejimenezluna]

This is useful for runners that do not have explicit access to their home directories (e.g., queueing systems in university clusters).

Fixes #96

[github-actions]

Summary

Summary

Generated on:	04/10/2025 - 09:50:09
Parser:	Cobertura
Assemblies:	5
Classes:	22
Files:	22
Line coverage:	66.6% (1610 of 2415)
Covered lines:	1610
Uncovered lines:	805
Coverable lines:	2415
Total lines:	7988
Covered branches:	0
Total branches:	0
Method coverage:	Feature is only available for sponsors

Coverage

src.bioemu - 80.3%

Name	Line	Branch
src.bioemu	80.3%	****
init.py
chemgraph.py	100%
convert_chemgraph.py	68.9%
denoiser.py	96.8%
get_embeds.py	73%
md_utils.py	98.3%
models.py	94.1%
run_hpacker.py	0%
sample.py	45%
sde_lib.py	84.3%
seq_io.py	100%
shortcuts.py	100%
sidechain_relax.py	82.4%
so3_sde.py	81%
structure_module.py	99%
utils.py	52.9%

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%

[github-actions]

Summary

Summary

Generated on:	04/10/2025 - 09:50:25
Parser:	Cobertura
Assemblies:	5
Classes:	22
Files:	22
Line coverage:	66.6% (1610 of 2415)
Covered lines:	1610
Uncovered lines:	805
Coverable lines:	2415
Total lines:	7988
Covered branches:	0
Total branches:	0
Method coverage:	Feature is only available for sponsors

Coverage

src.bioemu - 80.3%

Name	Line	Branch
src.bioemu	80.3%	****
init.py
chemgraph.py	100%
convert_chemgraph.py	68.9%
denoiser.py	96.8%
get_embeds.py	73%
md_utils.py	98.3%
models.py	94.1%
run_hpacker.py	0%
sample.py	45%
sde_lib.py	84.3%
seq_io.py	100%
shortcuts.py	100%
sidechain_relax.py	82.4%
so3_sde.py	81%
structure_module.py	99%
utils.py	52.9%

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%

[sarahnlewis]

LGTM, thanks