Version: 2.2.3 Last Updated: 2026-08-12 Status: Maintained Owner: ATST-Tools maintainers
| Feature | Status | Description | Notes |
|---|---|---|---|
| Relax | ✅ Supported | Geometry Optimization | Uses ASE optimizers. |
| Vibration | ✅ Supported | Frequency Analysis and TS validation | Finite difference method with JSON results, TS validation, and artifact manifest support. |
| NEB | ✅ Supported | Nudged Elastic Band | CI-NEB, two-stage NEB, endpoint single-point repair, optional endpoint relaxation, native ASE selector, artifact manifest, ABACUS STRU inputs for atst neb make, and MPI image-level parallelism are supported. |
| AutoNEB | ✅ Supported | Automated NEB | Adaptive image handling, native ASE selector, endpoint single-point repair, and MPI image-level parallelism are supported. |
| Dimer | ✅ Supported | TS Search | Min-mode following. |
| Sella | ✅ Supported | Saddle Point Finder | Robust optimization. |
| CCQN | ✅ Supported | Constrained Cone Quasi-Newton TS Search | Standalone workflow and D2S refinement option, including reactive-mode enumeration, product alignment, diagnostics, mode manifest, and artifact manifest. |
| D2S | ✅ Supported | Double-Ended to Single | atst run dispatches endpoint optimization, rough DyNEB, then Dimer, Sella, or CCQN refinement. Experimental rough_method: dmf can replace rough DyNEB but is not a supported production default. |
| IRC | ✅ Supported | Intrinsic Reaction Coordinate | Sella backend and descent backend are supported, with controlled boundary diagnostics and artifact manifests. |
| MD | ✅ Supported | Molecular Dynamics | Supports ASE-driven MD with ABACUS/DP calculators and ABACUS-native MD input/run/output orchestration. |
| DMF | 🧪 Experimental | Direct MaxFlux TS candidate/path optimizer | Standalone calculation.type: dmf and D2S rough_method: dmf are available for candidate generation. Outputs are TS candidates, not validated TS results. PBC support is limited to explicit cartesian_unwrapped experimental mode. Requires cyipopt/IPOPT at runtime. |
| Artifact Manifests | ✅ Supported | Workflow output registry | Implemented for NEB, D2S, CCQN, Vibration, IRC, and MD. |
| API Process Runner | ✅ Supported | External-host API handoff | python -m atst_tools.api.runner writes root-only atst-api-result-v1 JSON and preserves caller-owned scheduler/MPI launch. |
| NDJSON Progress Events | ✅ Supported | Structured progress observability | RunOptions(progress=True) / runner --progress emit one JSON line per event (workflow_start, then one image_step per NEB/AutoNEB band image) and forward the same mapping to progress_callback. |
| Plotting Helpers | ✅ Supported | Energy visualization | Stable neb_energy_profile, sella_energy_curve, ccqn_energy_curve API helpers plus the python -m atst_tools.utils.plot CLI adapter; matplotlib is an optional [plot] extra. |
| Result Profiles/Plots Extensions | ✅ Supported | Opt-in result-envelope fields | RunOptions(profiles=True) / --profiles and RunOptions(plots=True) / --plots add optional per-image/per-step summaries and plot PNG paths to atst-api-result-v1 documents without changing the established fields. |
| Image-Level MPI Parallelism | ✅ Supported | ASE NEB/AutoNEB image parallelism | Requires MPI-launched Python and compatible mpi4py; ABACUS nested MPI remains site-launcher dependent. |
| atst prepare | ✅ Supported | Reverse config generation from an ABACUS run directory | atst prepare and atst_tools.api.build_config_from_abacus_dir generate runnable transition YAML (currently NEB) from INPUT/STRU/KPT/PP/ORB. User-controlled ABACUS values are kept verbatim with three technical floors (calculation→scf, cal_force→1, KPT line-mode rejected) and an optional endpoint energy+forces gate (--no-gate skips it). New in 2.2.3; backward-compatible. |
| Trajectory Stress Retention | ✅ Supported | NEB/AutoNEB trajectories carry per-image stress when the ABACUS calculator requests it | cal_stress=1 retains per-image stress on NEB/AutoNEB trajectories (serial and image-parallel); cal_stress=0 behavior is identical to 2.2.x. New in 2.2.3; additive. |
| GA | ❌ Not Supported | Genetic Algorithm | ASE 3.28.0 moved GA implementation to the standalone ase-ga project; ATST-Tools does not expose GA workflows. |