`.inp` File to Python Kwarg Mapping¶

This page provides a complete mapping between the .inp configuration file keywords and the corresponding Python keyword arguments. Use this as a reference when migrating from .inp-based workflows to the Python API.

Species Identification¶

`.inp` Keyword	Python Kwarg	Example (`.inp`)	Example (Python)
`Database`	`database`	`ExoMol`	`'ExoMol'`
`Molecule`	`molecule`	`MgH`	`'MgH'`
`Atom`	`atom`	`Ar`	`'Ar'`
`Isotopologue`	`isotopologue`	`24Mg-1H`	`'24Mg-1H'`
`Dataset`	`dataset`	`XAB`	`'XAB'`
`SpeciesID`	`species_id`	`501`	`501`

File Paths¶

`.inp` Keyword	Python Kwarg	Example (`.inp`)	Example (Python)
`ReadPath`	`read_path`	`/data/ExoMol/`	`'/data/ExoMol/'`
`SavePath`	`save_path`	`/data/output/`	`'/data/output/'`
`LogFilePath`	`logs_path`	`/data/output/log/run.log`	`'/data/output/log/run.log'`

Function Toggles¶

`.inp` Keyword	Python API Function	`.inp` Value	Python Usage
`Conversion`	`px.conversion()`	`1`	Call function directly
`PartitionFunctions`	`px.partition_functions()`	`1`	Call function directly
`SpecificHeats`	`px.specific_heats()`	`1`	Call function directly
`CoolingFunctions`	`px.cooling_functions()`	`1`	Call function directly
`Lifetimes`	`px.lifetimes()`	`1`	Call function directly
`OscillatorStrengths`	`px.oscillator_strengths()`	`1`	Call function directly
`StickSpectra`	`px.stick_spectra()`	`1`	Call function directly
`CrossSections`	`px.cross_sections()`	`1`	Call function directly
`StickSpectraCrossSection`	`px.stick_spectra_cross_section()`	`1`	Call function directly

:::{note} In the Python API, you don’t need to set these toggle flags. Simply calling a function (e.g. px.cross_sections(...)) automatically enables that function. The toggle is only relevant in .inp files or when using px.run(). :::

Computing Resources¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`NCPUtrans`	`ncputrans`	`2`	`2` (int)
`NCPUfiles`	`ncpufiles`	`4`	`4` (int)
`ChunkSize`	`chunk_size`	`1000000`	`1000000` (int)
`RunMode`	`run_mode`	`CPU` or `GPU`	`'CPU'` / `'GPU'` (str, default `'CPU'`)
`GPUBackend`	`gpu_backend`	`AUTO` / `CUDA` / `PyTorch-CUDA` / `CuPy-CUDA` / `MPS`	`'AUTO'` / `'CUDA'` / `'PyTorch-CUDA'` / `'CuPy-CUDA'` / `'MPS'` (str, default `'AUTO'`)
`GPUBatchLines`	`gpu_batch_lines`	`8192`	`8192` (int, optional)
`GPUBatchGrid`	`gpu_batch_grid`	`256`	`256` (int, optional)

CPU / GPU Example Mapping¶

.inp

RunMode                                 CPU
GPUBackend                              AUTO
GPUBatchLines                           
GPUBatchGrid                            

RunMode                                 GPU
GPUBackend                              AUTO
GPUBatchLines                           8192
GPUBatchGrid                            256

RunMode                                 GPU
GPUBackend                              CUDA
GPUBatchLines                           8192
GPUBatchGrid                            256

RunMode                                 GPU
GPUBackend                              MPS
GPUBatchLines                           8192
GPUBatchGrid                            256

Python API

px.cross_sections(
    ...,
    run_mode='CPU',
)

px.cross_sections(
    ...,
    run_mode='GPU',
    gpu_backend='AUTO',
    gpu_batch_lines=8192,
    gpu_batch_grid=256,
)

px.cross_sections(..., run_mode='GPU', gpu_backend='CUDA')
px.cross_sections(..., run_mode='GPU', gpu_backend='PyTorch-CUDA')
px.cross_sections(..., run_mode='GPU', gpu_backend='CuPy-CUDA')
px.cross_sections(..., run_mode='GPU', gpu_backend='MPS')

Notes:

Omit these kwargs to use default CPU mode (run_mode='CPU').
Use gpu_backend='AUTO' unless you explicitly want a fixed backend.
Backend fallback order for AUTO: PyTorch-CUDA -> CuPy-CUDA -> MPS -> CPU.
Backend fallback order for CUDA: PyTorch-CUDA -> CuPy-CUDA -> MPS -> CPU.
GPU acceleration applies to cooling_functions, stick_spectra, cross_sections, and stick_spectra_cross_section.

Quantum Numbers¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`QNslabel`	`qnslabel_list`	`+/- e/f ElecState v Lambda Sigma Omega`	`['+/-', 'e/f', 'ElecState', 'v', 'Lambda', 'Sigma', 'Omega']`
`QNsformat`	`qnsformat_list`	`%1s %1s %12s %3d %3d %5.1f %5.1f`	`['%1s', '%1s', '%12s', '%3d', '%3d', '%5.1f', '%5.1f']`

Conversion¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`ConversionFormat`	`conversion_format`	`'HITRAN'`	`'HITRAN'` (str)
`ConversionFrequncyRange`	`conversion_min_freq`, `conversion_max_freq`	`0 30000`	Two separate `float` args
`GlobalQNLabel`	`global_qn_label_list`	`ElecState v Omega`	`['ElecState', 'v', 'Omega']`
`GlobalQNFormat`	`global_qn_format_list`	`%9s %2d %4s`	`['%9s', '%2d', '%4s']`
`LocalQNLabel`	`local_qn_label_list`	`J e/f`	`['J', 'e/f']`
`LocalQNFormat`	`local_qn_format_list`	`%5.1f %2s`	`['%5.1f', '%2s']`
`ConvUncFilter(Y/N)`	`conversion_unc`	`Y 0.01`	`0.01` (or `None` for `N`)
`ConvThreshold(Y/N)`	`conversion_threshold`	`Y 1e-30`	`1e-30` (or `None` for `N`)

Partition Functions / Specific Heats / Cooling Functions¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`Ntemp`	`ntemp`	`1`	`1` (int)
`Tmax`	`tmax`	`5000`	`5000` (int)

Lifetimes¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`Compress(Y/N)`	`compress`	`Y` or `N`	`True` or `False`

Oscillator Strengths¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`gf/f`	`gf_or_f`	`gf` or `f`	`'gf'` or `'f'`
`PlotOscillatorStrength(Y/N)`	`plot`	`Y` or `N`	`True` or `False`
`PlotOscillatorStrengthMethod`	`plot_method`	`log`	`'log'` or `'linear'`
`PlotOscillatorStrengthWnWl`	`plot_wn_wl`, `plot_unit`	`wn cm-1`	`'WN'`, `'cm-1'`
`Y-axisLimitOscillatorStrength`	`limit_yaxis`	`1e-30`	`float`

Stick Spectra¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`LTE/Non-LTE`	`nlte_method`	`LTE` or `Non-LTE`	`'L'` (LTE) or `'T'`/`'D'`/`'P'`
`Temperatures`	`temperatures`	`1000`	`[1000]` (list)
`WnWlUnit`	`wn_wl`, `wn_wl_unit`	`wn cm-1`	`'WN'`, `'cm-1'`
`Range`	`min_range`, `max_range`	`0 30000`	Two separate `float` args
`Absorption/Emission`	`abs_emi`	`Absorption`	`'Ab'` or `'Em'`
`UncFilter(Y/N)`	`unc_filter`	`Y 0.01`	`0.01` (or `None` for `N`)
`Threshold(Y/N)`	`threshold`	`Y 1e-30`	`1e-30` (or `None` for `N`)
`QNsFilter(Y/N)`	`qns_filter`	See `.inp` docs	`dict` (or `None`)
`PlotStickSpectra(Y/N)`	`plot`	`Y`	`True` or `False`
`PlotStickSpectraMethod`	`plot_method`	`log`	`'log'` or `'linear'`
`PlotStickSpectraWnWl`	`plot_wn_wl`, `plot_unit`	`wn cm-1`	`'WN'`, `'cm-1'`
`Y-axisLimitStickSpectra`	`limit_yaxis`	`1e-30`	`float`

Cross Sections¶

All stick spectra parameters above, plus:

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`Pressures`	`pressures`	`1.0`	`[1.0]` (list)
`Npoints/BinSize`	`n_point` or `bin_size`	`BinSize 0.1`	`bin_size=0.1` or `n_point=10000`
`Profile`	`profile`	`SciPyVoigt`	`'SciPyVoigt'`
`Cutoff(Y/N)`	`cutoff`	`Y 25`	`25.0` (or `None` for `N`)
`PredissocXsec(Y/N)`	`predissociation`	`Y` or `N`	`True` or `False`
`Broadeners`	`broadeners`	`H2 He`	`['H2', 'He']`
`Ratios`	`ratios`	`0.85 0.15`	`[0.85, 0.15]`
`DopplerHWHM(Y/N)`	`alpha_hwhm`	`Y 3.0`	`3.0` (or `None` for `N`)
`LorentzianHWHM(Y/N)`	`gamma_hwhm`	`Y 0.5`	`0.5` (or `None` for `N`)
`PlotCrossSection(Y/N)`	`plot`	`Y`	`True` or `False`
`PlotCrossSectionMethod`	`plot_method`	`log`	`'log'` or `'linear'`
`PlotCrossSectionWnWl`	`plot_wn_wl`, `plot_unit`	`wn cm-1`	`'WN'`, `'cm-1'`
`Y-axisLimitXsec`	`limit_yaxis`	`1e-30`	`float`

Non-LTE¶

`.inp` Keyword	Python Kwarg	`.inp` Format	Python Type
`NLTEMethod`	`nlte_method`	`T`	`'T'`
`Tvib`	`tvib_list`	`1000 2000`	`[1000, 2000]`
`Trot`	`trot_list`	`300 400`	`[300, 400]`
`QNsVibLabel`	`vib_label`	`v, ElecState`	`['v', 'ElecState']`
`QNsRotLabel`	`rot_label`	`J, e/f`	`['J', 'e/f']`
(NLTEMethod D/P path)	`nlte_path`	`/path/to/file.csv`	`'/path/to/file.csv'`

Key Differences Between `.inp` and Python API¶

Feature	`.inp` File	Python API
Enable function	Set flag to `1`	Call function directly
Boolean values	`Y` / `N`	`True` / `False`
Disable filter	`N`	`None`
Lists	Space-separated	Python `list`
Multiple temperatures	One per line	Single `list` argument
Multiple pressures	One per line	Single `list` argument
Range	Single line `min max`	Two args: `min_range`, `max_range`
Plot toggle	Function-specific name	Generic `plot=True`
Unit spec	Combined `wn cm-1`	Separate `wn_wl`, `wn_wl_unit`

Example Side-by-Side¶

.inp file:

Database                         ExoMol
Molecule                         MgH
Isotopologue                     24Mg-1H
Dataset                          XAB
SpeciesID                        501
CrossSections                    1
Temperatures                     1000:4000:1000
Pressures                        0.1,1.0
Range                            0  30000
Profile                          SciPyVoigt

Python API equivalent:

px.cross_sections(
    database='ExoMol',
    molecule='MgH',
    isotopologue='24Mg-1H',
    dataset='XAB',
    species_id=501,
    temperatures=[1000, 2000, 3000, 4000],
    pressures=[0.1, 1.0],
    min_range=0,
    max_range=30000,
    profile='SciPyVoigt',
)

`.inp` File to Python Kwarg Mapping¶

Species Identification¶

File Paths¶

Function Toggles¶

Computing Resources¶

CPU / GPU Example Mapping¶

Quantum Numbers¶

Conversion¶

Partition Functions / Specific Heats / Cooling Functions¶

Lifetimes¶

Oscillator Strengths¶

Stick Spectra¶

Cross Sections¶

Non-LTE¶

Key Differences Between `.inp` and Python API¶

Example Side-by-Side¶

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.inp File to Python Kwarg Mapping¶

Species Identification¶

File Paths¶

Function Toggles¶

Computing Resources¶

CPU / GPU Example Mapping¶

Quantum Numbers¶

Conversion¶

Partition Functions / Specific Heats / Cooling Functions¶

Lifetimes¶

Oscillator Strengths¶

Stick Spectra¶

Cross Sections¶

Non-LTE¶

Key Differences Between .inp and Python API¶

Example Side-by-Side¶

`.inp` File to Python Kwarg Mapping¶

Key Differences Between `.inp` and Python API¶