Impress fixes - #59

Closed

drawadiagram wants to merge 22 commits into

mainfrom

Commits on Aug 27, 2026

few updates to run with Dragon and remove hardcoded paths from code
Mariya Goliyad
committed
5617c23

Commits on Aug 29, 2026

Port small_molecule_binding to Delta HPC; fix manager bug; add code reviews

Mariya Goliyad
and
claude
committed
d8c1b4b
Add run_nonadaptive.py from main; update DragonExecutionBackend import

Mariya Goliyad
and
claude
committed
ef673cc
Merge origin/main into impress_A

Mariya Goliyad
and
claude
committed
3b2562d
docs: update CODE_REVIEW.md files to reflect post-merge state

Mariya Goliyad
and
claude
committed
ae90d9b

Commits on Aug 30, 2026

fix: apply all CODE_REVIEW.md findings across src/, small_molecule_binding/, protein_binding/

Mariya Goliyad
and
claude
committed
1cc2cfc

Commits on Sep 2, 2026

some updates based on CLAUDE suggestions
Mariya Goliyad
committed
9a95e35

Commits on Sep 4, 2026

fix: Delta HPC env setup and pipeline fixes
Mariya Goliyad
committed
fda9e60
fixed unit tests and upgraded python version
Mariya Goliyad
committed
67e4a14

Commits on Sep 6, 2026

dragon bug report
Mariya Goliyad
committed
cc365f3
added both version for s1/s4 tasks for debugging purpose
Mariya Goliyad
committed
0ec48aa

Commits on Sep 8, 2026

few more updates based on the lates PR comments
Mariya Goliyad
committed
56331b3

Commits on Sep 9, 2026

reproduce Dragon "false positive"(?) error
Mariya Goliyad
committed
30a3de3
removed uset env var from *sh scripts
Mariya Goliyad
committed
5f77244
Replace AF2 with Boltz-2, fix RFD3 scaffold guidance, MPNN selection, and fastrelax/interface retries

Mason Hooten
and
claude
committed
97c065c
Fix spurious task failures, per-GPU semaphore scope, and portability

Mariya Goliyad
and
claude
committed
712e991
Merge remote-tracking branch 'origin/impress_fixes' into impress_fixes.
Mason Hooten
committed
d559d7f
Fix RFD3 guided-input ligand atom-name mismatch crashing all pipelines

Mason Hooten
and
claude
committed
cc10d22

Commits on Sep 10, 2026

Fix guided-RFD3 crash: drop partial.length during partial diffusion

Mason Hooten
and
claude
committed
754e6eb
Fix guided-RFD3 backbone QC deadlock and add fallback safety net

Mason Hooten
and
claude
committed
1ceeab3

Commits on Sep 11, 2026

Fix Boltz CCD cache extraction race in s4_boltz.sh

Mason Hooten
and
claude
committed
e3bdcdf
Clear stuck rfd3_input_pdb on all STEP_RFD3 escalations; fix per-pipeline input_dir; add mpnn_ensemble_size config

Mason Hooten
and
claude
committed
6383206