Load API

load_isotopologue(folder; wn_range=nothing)

Load an isotopologue from a directory containing ExoMol dataset files.

Arguments

• folder::AbstractString: Directory holding .def.json, .states*, .trans*, and optionally .pf files belonging to an ExoMol dataset.
• wn_range: Optional wavenumber range (wn_min, wn_max) in cm⁻¹ to restrict which transition files are loaded. Files that do not overlap the range are skipped.

Returns

• Isotopologue: Parsed isotopologue data ready for analysis.

load_isotopologue(molecule, isotopologue, dataset; dest=nothing, wn_range=nothing, force=false, verbose=false, broad_fallback=false)

Download an ExoMol dataset (if not already cached) and load it into an Isotopologue struct.

Arguments

• molecule: Molecular formula (e.g. "H2O").
• isotopologue: ExoMol isotopologue identifier (e.g. "1H2-16O").
• dataset: Dataset label (e.g. "POKAZATEL").
• dest::Union{AbstractString,Nothing}=nothing: Directory to download files into. When nothing (default) the package scratch space is used. When a path is given, files are written directly into that directory so no second copy is kept in the scratch space. See get_exomol_dataset for details.
• wn_range: Optional wavenumber range (wn_min, wn_max) in cm⁻¹. Only transition files that overlap the range are downloaded and loaded.
• force::Bool=false: Re-download files even if already cached.
• verbose::Bool=false: Forward verbose output to Downloads.download.
• offline::Bool=false: Never access the network; use only cached data (see get_exomol_dataset). Also enabled by EXOMOL_OFFLINE=true.
• broad_fallback: When true, if the dataset has no broadening files the package borrows them from another cached isotopologue of the same molecule (the first with .broad files, in the order the ExoMol API lists isotopologues). Pass an isotopologue slug string (e.g. "1H2-16O") to borrow from that one; its broadening files are downloaded into its own cache if needed. Borrowed files are never copied into this dataset's folder.

Returns

• Isotopologue: Parsed isotopologue data ready for analysis.

load_isotopologue(molecule, isotopologue; dest=nothing, wn_range=nothing, force=false, verbose=false, broad_fallback=false)

Like the three-argument form but automatically selects the dataset marked recommended in the ExoMol API.

Without network access the last successful API response for the molecule is used (with a warning). If no API response was ever cached and exactly one dataset of the isotopologue is cached, that dataset is loaded; with several cached datasets, pass the dataset name explicitly.

Arguments

• molecule: Molecular formula (e.g. "H2O").
• isotopologue: ExoMol isotopologue identifier (e.g. "1H2-16O").
• dest::Union{AbstractString,Nothing}=nothing: Directory to download files into. When nothing (default) the package scratch space is used. When a path is given, files are written directly into that directory so no second copy is kept in the scratch space. See get_exomol_dataset for details.
• wn_range: Optional wavenumber range (wn_min, wn_max) in cm⁻¹. Only transition files that overlap the range are downloaded and loaded.
• force::Bool=false: Re-download files even if already cached.
• verbose::Bool=false: Forward verbose output to Downloads.download.
• offline::Bool=false: Never access the network; use only cached data (see get_exomol_dataset). Also enabled by EXOMOL_OFFLINE=true.
• broad_fallback: When true, if the dataset has no broadening files the package borrows them from another cached isotopologue of the same molecule (the first with .broad files, in the order the ExoMol API lists isotopologues). Pass an isotopologue slug string (e.g. "1H2-16O") to borrow from that one; its broadening files are downloaded into its own cache if needed. Borrowed files are never copied into this dataset's folder.

Returns

• Isotopologue: Parsed isotopologue data ready for analysis.

read_pf_file(path)

Parse an ExoMol partition function file (.pf) and return a LinearInterpolation of Q(T) as a function of temperature.

Arguments

• path::AbstractString: Path to the .pf file.

Returns

• LinearInterpolation: Callable interpolant; evaluate with itp(T). Evaluating outside the tabulated temperature range throws an extrapolation error; the range is extrema(itp.t).