Package: wnpp Severity: wishlist Owner: Cyril Richard <[email protected]> X-Debbugs-Cc: [email protected], [email protected], [email protected]
* Package name : xtds Version : 2.0.0 Upstream Contact: Cyril Richard <[email protected]> * URL : https://gitlab.com/labicb/xtds * License : GPL-3 Programming Lang: Fortran, Java, Python Description : analysis and simulation of molecular spectra (tensorial formalism) XTDS is a suite of programs for the analysis and the simulation of high-resolution molecular spectra, based on the tensorial formalism developed in Dijon for spherical, symmetric and asymmetric top molecules. It covers the C2v, C3v, C4v, D2h, Td and Oh symmetry groups through the packages C2vTDS, C3vTDS, C3vsTDS, C4vTDS, D2hTDS, HTDS and STDS. A graphical interface creates and runs the jobs (effective Hamiltonian parameters, energy levels, line positions and intensities, spectrum simulation, fit of the parameters to the experimental data) and plots their results; run_xtds_job.py runs a job from the command line. XTDS is developed at the Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB, UMR 6303 CNRS - Université Bourgogne Europe) and is used to analyse the spectra of molecules such as CH4, SF6 or C2H4 (Ch. Wenger, V. Boudon, M. Rotger, M. Sanzharov and J.-P. Champion, J. Mol. Spectrosc. 251, 102-113 (2008)). It goes with SPVIEW, already in Debian (spview), which assigns the spectra that XTDS calculates. Version 2.0.0 is the first release since 2019: it builds with Meson, and the spectroscopy packages are git submodules of the XTDS repository. I will maintain the package within the Debian Science team, where I already maintain spview; the packaging will be at https://salsa.debian.org/science-team/xtds. I will need a sponsor for the upload.
