pymultigrid 0.1.0

Line-by-line molecular spectra calculations with DSM and multigrid tools

pymultigrid

pymultigrid provides line-by-line molecular spectra tools based on DSM and multigrid methods.

Install

pip install .

CLI

pymultigrid --help
pymultigrid demo dsm_demo_1
pymultigrid calc -i CO2.par -o spectrum.txt
pymultigrid calc -m multigrid -i CO2.par -r 2100 2400 -s 0.05 -t 323 -o out.txt -x

Commands

• demo DEMO — run a script from demo/ (e.g. dsm_demo_1, dsm_demo_2, multigrid_demo_1).
• calc — compute a spectrum and write a two-column text file (wavenumber, value).

calc options

Option	Description
-m, --method	dsm or multigrid (default: dsm)
-i, --input	HITRAN .par file (required)
-t, --temperature	Temperature in K (default: 296)
-p, --pressure	Pressure in atm (default: 1)
-f, --fraction	Mole fraction of self (default: 0)
-r, --range	Wavenumber range NU_MIN NU_MAX (default: from file)
-s, --step	Grid step in cm⁻¹ (default: 0.01)
-o, --output	Output file path (required)
-x, --abscoef	Absorption coefficient; otherwise cross-section