prometheus.thermo_data.parsers

Thermodynamic data parsers.

Each parser returns a dict (NASA-7/9) or list-of-rows (JANAF) ready for the compiler to merge or write directly.

Typical use:

from prometheus_equilibrium.thermo_data.parsers import Burcat7Parser, Burcat9Parser, CEAParser, JANAFParser

db7  = Burcat7Parser().parse("raw/burcat7.thr")
db9  = Burcat9Parser().parse("raw/burcat9.thr")
cea  = CEAParser().parse("raw/cea_thermo.inp")
rows = JANAFParser().parse("raw/JANAF.jnf")

class prometheus_equilibrium.thermo_data.parsers.NASA7Parser

Bases: ABC

Base class for all NASA-7 polynomial parsers.

Subclasses must implement parse(), which reads a source file and returns a nasa7.json-schema dict:

{
  "<ID>": {
    "id": "CO2_G",
    "name": "CO2",
    "alias": "...",
    "phase": "G",
    "elements": {"C": 1.0, "O": 2.0},
    "format": "NASA-7",
    "source": "<label>",
    "hf298_j_mol": null,
    "t_low": 200.0, "t_mid": 1000.0, "t_high": 6000.0,
    "coeffs": {"low": [...7], "high": [...7]}
  }
}

abstractmethod parse(path: str, source: str = '') → Dict[str, dict]

Parse path and return a dict keyed by canonical species ID.

Parameters:

path – Path to the source file.
source – Human-readable label embedded in every record under "source".

class prometheus_equilibrium.thermo_data.parsers.NASA9Parser

Bases: ABC

Base class for all NASA-9 polynomial parsers.

All NASA-9 source formats share the same three-line interval layout (see parse_nasa9_interval()); only file-level framing differs.

Subclasses must implement parse(), which returns a nasa9.json-schema dict:

{
  "<ID>": {
    "id": "CO2_G",
    "name": "CO2",
    "alias": "...",
    "phase": "G",
    "elements": {"C": 1.0, "O": 2.0},
    "format": "NASA-9",
    "source": "<label>",
    "segments": [
      {"t_low": ..., "t_high": ...,
       "exponents": [...7], "coeffs": [...7],
       "b1": ..., "b2": ...},
      ...
    ]
  }
}

abstractmethod parse(path: str, source: str = '') → Dict[str, dict]

Parse path and return a dict keyed by canonical species ID.

Parameters:

path – Path to the source file.
source – Human-readable label embedded in every record under "source".

class prometheus_equilibrium.thermo_data.parsers.Burcat7Parser

Bases: NASA7Parser

Parse a BURCAT NASA-7 .thr file into nasa7.json schema.

Each 4-line block encodes one species:

Line 1: name, 20-char formula field, phase char, temperature bounds
Line 2: high-T coefficients 1–5
Line 3: high-T coefficients 6–7, then low-T coefficients 1–3
Line 4: low-T coefficients 4–7

parse(path: str, source: str = '') → Dict[str, dict]

Parse path and return a dict keyed by canonical species ID.

Parameters:

path – Path to the burcat7.thr file.
source – Human-readable label for this data source (e.g. "Burcat-2024"). Stored in each record under the "source" key so the origin is visible in the compiled JSON and in conflict messages.

Schema:

{
  "id": "CO2_G",
  "name": "CO2",
  "alias": "<original label>",
  "phase": "G",
  "elements": {"C": 1.0, "O": 2.0},
  "format": "NASA-7",
  "source": "<source label>",
  "hf298_j_mol": null,
  "t_low": 200.0, "t_mid": 1000.0, "t_high": 6000.0,
  "coeffs": {"low": [...7], "high": [...7]}
}

class prometheus_equilibrium.thermo_data.parsers.Burcat9Parser

Bases: NASA9Parser

Parse a BURCAT NASA-9 .thr file into nasa9.json schema.

The per-species structure mirrors the CEA format (card-2 + n × 3-line intervals). The only file-level differences from CEA are:

No thermo header or END PRODUCTS terminator.
Blank lines separate species; non-letter lines are skipped.

The interval parsing delegates entirely to parse_nasa9_interval() from _common, which is also used by cea.CEAParser.

parse(path: str, source: str = '') → Dict[str, dict]

Parse path and return a dict keyed by canonical species ID.

Parameters:

path – Path to the burcat9.thr file.
source – Human-readable label for this data source (e.g. "Burcat-2024"). Stored in each record under the "source" key.

Schema identical to CEAParser output:

{
  "id": "CO2_G",
  "name": "CO2",
  "alias": "<card-1 label>",
  "phase": "G",
  "elements": {...},
  "format": "NASA-9",
  "source": "<source label>",
  "segments": [...]
}

class prometheus_equilibrium.thermo_data.parsers.CEAParser

Bases: NASA9Parser

Parse a CEA thermo.inp file into nasa9.json schema.

Per-species structure (identical field layout to Burcat9):

Line 1 — species name (cols 0–17), rest is reference/comment
Line 2 — descriptor: n_intervals, elements, condensed flag (parsed by _common.parse_nasa9_descriptor())
Per interval — 3 lines parsed by _common.parse_nasa9_interval()

parse(path: str, source: str = '') → Dict[str, dict]

Parse path and return a dict keyed by canonical species ID.

Parameters:

path – Path to the CEA thermo.inp file.
source – Human-readable label for this data source (e.g. "CEA-NRL2002"). Stored in each record under the "source" key.

class prometheus_equilibrium.thermo_data.parsers.JANAFParser

Bases: object

Parse a JANAF.jnf file into janaf.csv rows.

Usage:

rows = JANAFParser().parse("raw/JANAF.jnf")
# rows is a list of lists; first row is the header

The first row of the return value is always JANAF_COLUMNS.

parse(path: str, source: str = '') → List[List[str]]

Parse path and return all rows (header + data) as string lists.

Each data row has 11 fields matching JANAF_COLUMNS. Empty fields are represented as empty strings.

Parameters:

path – Path to the JANAF.jnf file.
source – Human-readable label for this data source (e.g. "JANAF-4th-Ed"). Logged at INFO level; not embedded in CSV rows (schema is fixed).

Returns:

List of rows; first row is the column-header list.

class prometheus_equilibrium.thermo_data.parsers.ShomateParser

Bases: object

Load and validate a shomate.json file.

This is a passthrough loader: the JSON is already in the compiled schema and requires no format translation. The parser validates required fields and normalises optional ones.

Usage:

db = ShomateParser().parse("shomate.json")
# db is a Dict[str, dict] ready for ThermoCompiler

parse(path: str) → Dict[str, dict]

Load path and return a validated dict keyed by species ID.

Entries whose keys start with _ are skipped (metadata). Species that fail validation are logged and excluded.

Returns:: {sp_id: record} in the shomate.json schema.

static template(elements: Dict[str, float], phase: str, t_low: float = 298.0, t_high: float = 1000.0, alias: str | None = None, delta_f_H298_kJ_mol: float | None = None) → str

Return a JSON stub for a new Shomate species, ready to paste into shomate.json.

Parameters:

elements – Element dict, e.g. {"Bi": 2, "O": 3}.
phase – Phase character: "G", "L", or "S".
t_low – Lower temperature bound (K), default 298.0.
t_high – Upper temperature bound (K), default 1000.0.
alias – Human-readable name (optional).
delta_f_H298_kJ_mol – ΔfH°(298.15 K) in kJ/mol (optional, for the note).

Returns:

Formatted JSON string suitable for copy-pasting into shomate.json.

Example:

print(ShomateParser.template({"Al": 2, "O": 3}, "S", alias="Al2O3"))

class prometheus_equilibrium.thermo_data.parsers.TERRAParser

Bases: object

parse(bas_path: str, a_bas_path: str) → Dict[str, Any]

Modules