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aiida-calcmonitor

Calculation monitoring capabilities

aiidalab-aurora

AiiDAlab app for the Aurora BIG-MAP Stakeholder initiative

areaa-data_modeling_and_schemas

The ELN custom schemas from synthesis experiments

autorandr

Auto-detect the connected display hardware and load the appropriate X11 setup using xrandr

big-map-registry

Registry for BIG-MAP apps and codes.

chem3004_rotspec

CHEM3004 course, Rotational Spectroscopy module, Lab component

chemicals

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)

dgbowl-schemas

dgbowl-schemas: schemas and validators for the dgbowl toolset

dgbowl-software-overlay

dgpost

datagram post-processing toolkit

eclabfiles

Parsing and converting of files from BioLogic's EC-Lab.

kinetics_nb

libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

mash

mash: get guess structures of perovskites

mcpt_paper

metadata_extractors

A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials files

metadata_extractors_registry

A place to develop and discuss the MaRDA Extractors WG registry.

pasta-converters

Converters from binary files to hdf5 | some people call it **Extractor**

pbe_xtpl

pint

Operate and manipulate physical quantities in Python

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

psi4-seminar-fh

py-mcpt

Set of tools to process MCPT data.

qcelemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

simple_site

Minimal tutorial on making a simple website with GitHub Pages

tainty

Linear uncertainty propagation library for python.

tomato

tomato: au-tomation without the pain!

uncertainties

Transparent calculations with uncertainties on the quantities involved (aka "error propagation"); calculation of derivatives.

yadg