physicien/pybaselines
A Python library of algorithms for the baseline correction of experimental data.
Repositories
physicien/spectroplot
Plot optical spectra from ORCA output files (TD-DFT, IR, Raman, VPT2, ESD), and experimental data.
physicien/Weaselytics
Analytical software that slyly weasels trends and statistics from your chromatograms.
physicien/research_scripts
Miscellaneous research scripts used during and after my PhD — DFT (ORCA), electron-phonon coupling (beDeft), data analysis, and visualization, focused on fullerene and carbon nanostructure research
physicien/parser_vpt2
Parse Fermi resonances and IR intensities from ORCA VPT2 output files
physicien/posym
Point symmetry analysis tool for theoretical chemistry objects
physicien/mass_spect
physicien/EnergyLeveller
A python script to plot an energy level diagram from an input file.
physicien/storage
physicien/OpenIce
OpenIce is open source system to monitor a curling sheet or an ice rink.