Pinned Repositories
dgpost
dgpost: datagram post-processing toolkit
tomato
tomato: au-tomation without the pain!
yadg
yadg: yet another datagram
aiida-calcmonitor
Calculation monitoring capabilities
aiidalab-aurora
AiiDAlab app for the Aurora BIG-MAP Stakeholder initiative
mash
mash: get guess structures of perovskites
pbe_xtpl
py-mcpt
Set of tools to process MCPT data.
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
PeterKraus's Repositories
PeterKraus/mash
mash: get guess structures of perovskites
PeterKraus/pbe_xtpl
PeterKraus/py-mcpt
Set of tools to process MCPT data.
PeterKraus/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
PeterKraus/aiida-calcmonitor
Calculation monitoring capabilities
PeterKraus/aiidalab-aurora
AiiDAlab app for the Aurora BIG-MAP Stakeholder initiative
PeterKraus/AreaA-data_modeling_and_schemas
The ELN custom schemas from synthesis experiments
PeterKraus/autorandr
Auto-detect the connected display hardware and load the appropriate X11 setup using xrandr
PeterKraus/big-map-registry
Registry for BIG-MAP apps and codes.
PeterKraus/CHEM3004_RotSpec
CHEM3004 course, Rotational Spectroscopy module, Lab component
PeterKraus/chemicals
chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
PeterKraus/cute-little-snake
Python intro course at EMPA
PeterKraus/dgbowl-schemas
dgbowl-schemas: schemas and validators for the dgbowl toolset
PeterKraus/dgbowl-software-overlay
PeterKraus/dgpost
datagram post-processing toolkit
PeterKraus/eclabfiles
Parsing and converting of files from BioLogic's EC-Lab.
PeterKraus/kinetics_nb
PeterKraus/libecpint
A C++ library for the efficient evaluation of integrals over effective core potentials.
PeterKraus/mcpt_paper
PeterKraus/metadata_extractors
A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials files
PeterKraus/metadata_extractors_registry
A place to develop and discuss the MaRDA Extractors WG registry.
PeterKraus/pint
Operate and manipulate physical quantities in Python
PeterKraus/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
PeterKraus/psi4-seminar-FH
PeterKraus/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
PeterKraus/simple_site
Minimal tutorial on making a simple website with GitHub Pages
PeterKraus/tainty
Linear uncertainty propagation library for python.
PeterKraus/tomato
tomato: au-tomation without the pain!
PeterKraus/uncertainties
Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.
PeterKraus/yadg