Migrating to 0.4¶

0.4 removes the interfaces that 0.3 deprecated. Code that ran on 0.3 without a PyscfVscfDeprecationWarning runs unchanged; stored point stores, scan files, and 0.2 grid caches remain readable.

Removed in 0.4	Use instead
`pyscf-vscf --xyz ... --task ...` (flag-style command line)	the subcommands: `harmonic`, `opt`, `scan1d`, `scan2d`, `inspect`
`grid_1d_pes_dms`, `grid_1d_pes_dms_normal`, `grid_2d_pes_dms`	`plan_bond_scan` / `plan_normal_scan` + `run_scan`
`energy_dipole_fn=` custom evaluators	an `ElectronicProvider`
`dump_lbs_frozen_1d_grid_cache`, `load_lbs_frozen_1d_grid_cache`, `load_lbs_frozen_2d_grid_cache`	`dump_scan` / `load_scan`; `load_legacy_grid` reads 0.2 caches
`make_mean_field`	`converged_mean_field`, `PySCFMeanFieldProvider`
`run_opt`	`optimize_geometry(output_path=...)`
`harmonic_analysis(cfg=...)`	`harmonic_analysis(settings=...)`
`ElectronicResult.provider_fingerprint`, `.point_fingerprint`, `ElectronicPointRequest.fingerprint()`, `provider_fingerprint()`	`provider_scientific_fingerprint`, `point_causal_fingerprint`, `causal_fingerprint()`, `provider_scientific_fingerprint()`
`NModeSurfaceModel.fingerprint()`	`artifact_integrity_fingerprint()`
`Bond.O`, `Bond.H`	`Bond.i`, `Bond.j`

The 0.3 migration guide shows each replacement with an example.

scripts/generate_nh3_three_mode.py and scripts/expand_nh3_three_mode.py, which generated the archived NH3 grids with the 0.2 scan API, now need pyscf-vscf 0.3 (uv run --no-project --with 'pyscf-vscf==0.3.1' python scripts/generate_nh3_three_mode.py ...). Validating the archived data does not need them.

0.4 also adds optional GPU execution; see GPU execution.