v1.2.1

• Increase server idle timeout from 600 to 1500 seconds

v1.2.0

Server persistence & parallel NumFreq support

Performance

• Fix server persistence: use CWD-based (or MLIP_SERVER_KEY) socket path instead of ppid, so the server persists across repeated ExtTool calls within the same ORCA job. Previously each gradient evaluation spawned a new server.
• Disable parent_pid shutdown: rely on idle_timeout only, preventing premature server shutdown between ExtTool calls.

Bug fix

• Generate .hostnames file for ORCA parallel NumFreq: ORCA ExtOpt does not create this file, causing Cannot open .hostnames error with nprocs > 1. Now generated automatically on each ExtTool call.

v1.1.0

orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

Four model families are currently supported:

• UMA (fairchem) — default model: uma-s-1p1
• ORB (orb-models) — default model: orb_v3_conservative_omol
• MACE (mace) — default model: MACE-OMOL-0
• AIMNet2 (aimnetcentral) — default model: aimnet2

All backends provide energy and gradient, and can output an analytical Hessian in ORCA .hess format via --dump-hessian.
An optional implicit-solvent correction (xTB) is also available via --solvent.

v1.0.0

orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

Four model families are currently supported:

• UMA (fairchem) — default model: uma-s-1p1
• ORB (orb-models) — default model: orb_v3_conservative_omol
• MACE (mace) — default model: MACE-OMOL-0
• AIMNet2 (aimnetcentral) — default model: aimnet2

All backends provide energy and gradient, and can output an analytical Hessian in ORCA .hess format via --dump-hessian.

v0.1.0

orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.