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v0.4.3 — Real Windows charmap hotfix in geometry.py

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@krisss0mecom krisss0mecom released this 09 May 19:14

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    # → 0.4.3

Now alphadynamics predict --sequence AAAY -o myrun.npz writes:

  • myrun.npz
  • myrun.pdb (NEW, no Windows crash)
  • myrun.png (Ramachandran)
  • myrun.html (interactive Ramachandran)