Real source of the Windows crash
User reported v0.4.2 still failed:
(3D PDB generation skipped: 'charmap' codec can't encode character '→' in position 43)
v0.4.2 fixed CLI prints, but geometry.py:trajectory_to_pdb() still wrote a -> arrow into the PDB REMARK header itself, with implicit open(path, "w") — which on Windows uses cp1252 by default. Crash at file write.
Fix
# Before
with open(out_pdb, "w") as f:
f.write(f"REMARK ... torsion trajectory -> 3D backbone\n")
# After
with open(out_pdb, "w", encoding="utf-8") as f:
f.write(f"REMARK ... torsion trajectory -> 3D backbone\n")Both encoding= explicit AND ASCII arrow.
Update
pip install -U alphadynamics # → 0.4.3Now alphadynamics predict --sequence AAAY -o myrun.npz writes:
myrun.npzmyrun.pdb(NEW, no Windows crash)myrun.png(Ramachandran)myrun.html(interactive Ramachandran)