prometheus.thermo_data.compiler

ThermoCompiler — build and merge thermodynamic JSON/CSV databases.

Typical workflow:

from prometheus_equilibrium.thermo_data.compiler import ThermoCompiler

c = ThermoCompiler()
c.compile_nasa7("raw/burcat7.thr",  "nasa7.json", source="Burcat-2024")
c.compile_nasa9("nasa9.json",
                burcat_src="raw/burcat9.thr",  burcat_source="Burcat-2024",
                cea_src="raw/cea_thermo.inp",  cea_source="CEA-2026",
                mode="append")
c.compile_janaf("raw/JANAF.jnf",   "janaf.csv",  source="JANAF-4th-Ed")

Merge modes

overwrite

Rebuild the output file from scratch; the existing file is ignored.

append

Add new species to the existing file. When a species ID already exists, keep the existing record (the incoming one is discarded).

interactive

Same as append, but when a conflict is detected the user is shown a summary of both records and asked which to keep.

Classes

ThermoCompiler()

Build and merge thermodynamic databases from raw source files.
class prometheus_equilibrium.thermo_data.compiler.ThermoCompiler

Bases: object

Build and merge thermodynamic databases from raw source files.

All compile_* methods accept a mode argument:

  • "overwrite" — rebuild from scratch, discarding any existing file.

  • "append" — add new species only; keep existing on conflict.

  • "interactive" — prompt the user for each conflicting species.

compile_nasa7(src: str, out: str, source: str, mode: str = 'overwrite') → int

Build (or update) out from a single Burcat7 .thr source file.

Parameters:

  • src – Path to the burcat7.thr file.

  • out – Path to the output nasa7.json.

  • source – Label for this data source, embedded in every record.

  • mode – "overwrite" / "append" / "interactive".

Returns:

Total number of species in the written file.

compile_nasa9(out: str, *, burcat_src: str | None = None, burcat_source: str = '', cea_src: str | None = None, cea_source: str = '', mode: str = 'append') → int

Build (or update) out from Burcat9 and/or CEA source files.

When both sources are provided they are merged before touching the existing output file. Within that internal merge, CEA takes priority: CEA species override any conflicting BURCAT9 record so that well-validated CEA ground-state data is not shadowed by BURCAT9 exotic isomers or excited states that share the same canonical ID. BURCAT9 species absent from CEA are kept as supplementary data.

Parameters:

  • out – Path to the output nasa9.json.

  • burcat_src – Path to burcat9.thr (optional).

  • burcat_source – Label for the Burcat9 source.

  • cea_src – Path to cea_thermo.inp (optional).

  • cea_source – Label for the CEA source.

  • mode – How to handle conflicts with the existing output file.

Returns:

Total number of species in the written file.

compile_janaf(src: str, out: str, source: str, mode: str = 'overwrite') → int

Build (or update) out from a JANAF .jnf source file.

Parameters:

  • src – Path to JANAF.jnf.

  • out – Path to the output janaf.csv.

  • source – Label for this data source.

  • mode – "overwrite" / "append" / "interactive".

Returns:

Number of data rows written (excluding the header).

compile_shomate(src: str, out: str, mode: str = 'append') → int

Load, validate, and merge a shomate.json file.

Because Shomate data is hand-authored there is no separate “raw” source — the JSON is the source. This method validates the file and merges it into out (which may be the same path).

Parameters:

  • src – Path to the source shomate.json.

  • out – Path to the output shomate.json (may equal src).

  • mode – "overwrite" / "append" / "interactive".

Returns:

Total number of species in the written file.

compile_all(src_dir: str, out_dir: str, *, burcat_source: str = '', cea_source: str = '', janaf_source: str = '', mode: str = 'interactive') → None

Build all databases from src_dir into out_dir.

Looks for burcat7.thr, burcat9.thr, cea_thermo.inp, and JANAF.jnf in src_dir. Missing files are skipped with a warning.

Parameters:

  • src_dir – Directory containing raw source files.

  • out_dir – Directory to write compiled databases.

  • burcat_source – Label for Burcat7 and Burcat9 data.

  • cea_source – Label for CEA data.

  • janaf_source – Label for JANAF data.

  • mode – Merge mode applied to all databases.