Skip to content

Option naming across the surfaces ​

The 1.x API cannot rename options, so this page records the canonical name of each option and the aliases accepted on each surface. Removals are scheduled for 2.0 (Task 17.1). The deprecation mechanism is documented in docs/guide/deprecation.md.

ConceptRustCLIPythonWASMAlias / note
Symmetry tolerance (Angstrom)SymmetryOptions::symprec--symprecsymprec=symprectolerance is the spelling in the docs; symprec is kept
Angle tolerance (degrees)SymmetryOptions::angle_tolerance (radians in Rust)--angle-tolerance (degrees)angle_tolerance= (radians, Python convention)angle_toleranceCLI converts degrees at the boundary
Matcher length toleranceMatcherOptions::ltol--ltolltol=ltol in options JSONrelative length
Matcher site toleranceMatcherOptions::stol--stolstol=stolAngstrom
Matcher angle toleranceMatcherOptions::angle_tol--angle-tolangle_tol=angle_toldegrees
Grid spacingPoreOptions::spacing--spacingspacing=spacingAngstrom
Probe radiusPoreOptions::probe_radius--probeprobe=probeAngstrom
Number of workersParallelOptions::threads--threadsset_threads(n)n/a (browser threads)process-wide in Python
Format hintreader hint argumentextension or - stdinformat_hint=hintcontent sniffing when empty
Random seedseed--seedseed=seed in options JSONrequired for determinism
Temperature (K)WidomOptions::temperature--temperaturetemperature=temperatureadsorption only
Pressure (bar)GcmcOptions::pressures--pressurespressures=pressuresadsorption only

Deprecated aliases ​

No alias is removed in 1.x. The following aliases are candidates for removal in 2.0 and are accepted now:

  • Python: interpolate_structures (preferred: interpolate).
  • Python: mof_read_database and mof_screen (the Rust names are read_core_mof and screen_database; the Python mof_ prefix is kept).
  • WASM: every *_info name (the object-returning form is preferred for new code; the old names remain).
  • CLI: --angle-tol and --angle-tolerance are synonyms in the matcher.

Rules for new options ​

  1. One concept, one canonical name per surface; the table above is the source of truth.
  2. A new surface keeps the Rust name unless it conflicts with the host language convention (for example, Python exposes radians while the CLI and Rust boundary use radians internally and degrees at the CLI flag).
  3. Any alias must be additive, documented here, and must warn once through the deprecation mechanism.