Philipp Pracht's repositories
shortestpaths
Some well-known algorithms for finding the shortest path(s) between two vertices in a graph.
newspecmatch
A small tool for the quantitativ comparison of IR spectra.
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
crest-feedstock
A conda-smithy repository for crest.
dftbplus
DFTB+ general package for performing fast atomistic simulations
fprettify
auto-formatter for modern fortran source code
kallisto
The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented.
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
spectramod
Small self-contained Fortran module for reading and modifying IR spectra
tblite
Light-weight tight-binding framework
xtb
Semiempirical Extended Tight-Binding Program Package