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CCP-NC's Projects

castepconv icon castepconv

CASTEPconv, a tool to automate convergence calculations with CASTEP

crystvis-js icon crystvis-js

A Three.js based crystallographic visualisation tool

dipolar_averages icon dipolar_averages

Python script for calculating dipolar 2nd moments under molecular motion

magresview icon magresview

MagresView, a JavaScript, JMol-based viewer for computed NMR data in the Magres file format.

make-supercell icon make-supercell

A quick helper script to make supercells of structure files with ASE

parse-fmt icon parse-fmt

A Python parser for CASTEP fmt files (densities, potentials etc.)

pspot-site icon pspot-site

A web page to host CASTEP pseudopotential strings and data for all elements

pynics icon pynics

Library to compute Nuclear Independent Chemical Shieldings from NMR CASTEP calculations

soprano icon soprano

Soprano - a Python library to crack crystals!

staged-recipes icon staged-recipes

Forked staged-recipes used to maintain the Soprano conda-forge package

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