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alchemi

Codes for processing ALCHEMI datasets

alphameltsensemble

Code to run a large number of alphaMELTS simulations and to plot the outputs from those simulations as a combined object.

anasys-python-tools

A suite of Python tools for use with Anasys Instruments products

bundlizer

Interface for automatically generating SAMIS bundles out of media from scientific instruments.

colormap

Colormap recommendation

datamining10.3.2

Codes for the data mining 10.3.2 datasets.

demeter

Demeter is a comprehensive system for processing and analyzing X-ray Absorption Spectroscopy data using Feff and Ifeffit.

dotfiles

For managing dot files across systems

interstellarxas

X-ray absorption astronomy of interstellar space

irfunctionalgroupfinder

An app for identifying functional groups in infrared spectra.

librarygpt

Uses ChatGPT to answer questions grounded in the knowledge base of a large number of PDFs. For example, using a few thousand scientific papers, the question will trigger a ChatGPT question which contains context from the top three paper hits in order to allow GPT to answer the question well.

mlft-wannier

Contains scripts to run DFT calculations in Quantum Espresso to generate Wannier orbitals in Wannier90 to predict multiplets in customisable multiplet ligand field theory code.

multilaue

Software to process MultiLaue XRD data sets

o2sensor

openncem

A collection of packages and tools for electron microscopy data analysis supported by the National Center for Electron Microscopy facility of the Molecular Foundry

pyals

Routines for processing data obtained at the Advanced Light Source

python-ternary

:small_red_triangle: Ternary plotting for python with matplotlib

qescripts

Some python scripts for setting up and analyzing Quantum Espresso calculations.

qstem

STEM/TEM/Coherent CBED image simulations

quantum_espresso-vim

Quantum ESPRESSO syntax for Vim

shellista

shellista - iOS shell written for Pythonista

spaceinvaders_orion

stardustfoilsconvnet

Latest version of ConvNet for finding craters in Stardust foils.

stoichiometryfitter

Interconvert X-ray counts into elemental abundances and determine mineral compositions from the composition.

sweetviz

Visualize and compare datasets, target values and associations, with one line of code.

thermopy

Python library for thermodynamics.

thermopy3

Useful Python modules for Thermodynamics and Thermochemistry