Pinned Repositories
vibrav
A package for calculating vibronic effects of molecules with state-of-the-art methods in computational chemistry
ml-projects
A small repository analyzing the housing data set from Ames, Iowa. There are also a few linear regression models applied with the scikit-learn library.
exatomic
A unified platform for theoretical and computational chemists
kk-interface-fort
Kramers-Kronig Interface to perform KK, MSKK, CDKK methods using FORTRAN modules
basis_set_exchange
A repository for quantum chemistry basis sets
battleship
Just a simple battleship game to be worked on when there is free time.....so never
blank-repo
docs-tutorial
exa
The exa framework for data management, processing, and visualization
git_tutorial
git_tutorial
herbertludowieg's Repositories
herbertludowieg/vibrav
A package for calculating vibronic effects of molecules with state-of-the-art methods in computational chemistry
herbertludowieg/herbertludowieg.github.io
herbertludowieg/ml-projects
A small repository analyzing the housing data set from Ames, Iowa. There are also a few linear regression models applied with the scikit-learn library.
herbertludowieg/movie-recs
herbertludowieg/docs-tutorial
herbertludowieg/mcd-molcas
Tools for calculating MCD spectra with OpenMolcas
herbertludowieg/blank-repo
herbertludowieg/exatomic
A unified platform for theoretical and computational chemists
herbertludowieg/exa
The exa framework for data management, processing, and visualization
herbertludowieg/molecool_UB_2020
herbertludowieg/periodic-table
herbertludowieg/hello-docs
doc examples for sphinx
herbertludowieg/StochasticSchool
Materials used in a school on QMC methods
herbertludowieg/basis_set_exchange
A repository for quantum chemistry basis sets
herbertludowieg/git_tutorial
git_tutorial
herbertludowieg/battleship
Just a simple battleship game to be worked on when there is free time.....so never
herbertludowieg/Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
herbertludowieg/nwchem
NWChem: Open Source High-Performance Computational Chemistry
herbertludowieg/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
herbertludowieg/XtalOpt
Official public repository for the XtalOpt crystallographic evolutionary algorithm
herbertludowieg/kk-interface-fort
Kramers-Kronig Interface to perform KK, MSKK, CDKK methods using FORTRAN modules
herbertludowieg/Neural-Networks-Demystified
Supporting code for short YouTube series Neural Networks Demystified.
herbertludowieg/PHY408
Programs that are used in PHY 408 lab at UB
herbertludowieg/NMR-shielding-tensor
An interface to add speed to code already created in mathematica by Dr. Jochen Autschbach.
herbertludowieg/scipy
Scipy library main repository
herbertludowieg/hello-world
Hello world stuff