Felix Plasser's starred repositories
tiledarray
A massively-parallel, block-sparse tensor framework written in C++
avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
periodictable
Extensible periodic table for python
Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
how-to-validate-potentials
Some tutorial-style examples for validating machine-learned interatomic potentials
LaTeX_bits
Various LaTeX files that may be useful
QUESTDB_website
Web application to explore the QUEST database
mcd-molcas
Tools for calculating MCD spectra with OpenMolcas
LAMMPS_UTILITIES
A collection of utility scripts for lammps
ColumbusOccupationTable
Vim Plugin to write Columbus Occupation Table to a text file.