Pinned Repositories
.github
castepconv
CASTEPconv, a tool to automate convergence calculations with CASTEP
ccpnc-database
crystcif-parse
A JavaScript parser for Crystallography CIF files
crystvis-js
A Three.js based crystallographic visualisation tool
magresview
MagresView, a JavaScript, JMol-based viewer for computed NMR data in the Magres file format.
magresview-2
MagresView 2.0 - NMR crystallography visualisation app
pspot-site
A web page to host CASTEP pseudopotential strings and data for all elements
pynics
Library to compute Nuclear Independent Chemical Shieldings from NMR CASTEP calculations
soprano
Soprano - a Python library to crack crystals!
CCP-NC's Repositories
CCP-NC/castepconv
CASTEPconv, a tool to automate convergence calculations with CASTEP
CCP-NC/soprano
Soprano - a Python library to crack crystals!
CCP-NC/pynics
Library to compute Nuclear Independent Chemical Shieldings from NMR CASTEP calculations
CCP-NC/ccpnc-database
CCP-NC/pspot-site
A web page to host CASTEP pseudopotential strings and data for all elements
CCP-NC/magresview
MagresView, a JavaScript, JMol-based viewer for computed NMR data in the Magres file format.
CCP-NC/.github
CCP-NC/crystcif-parse
A JavaScript parser for Crystallography CIF files
CCP-NC/crystvis-js
A Three.js based crystallographic visualisation tool
CCP-NC/magresview-2
MagresView 2.0 - NMR crystallography visualisation app
CCP-NC/dipolar_averages
Python script for calculating dipolar 2nd moments under molecular motion
CCP-NC/make-supercell
A quick helper script to make supercells of structure files with ASE
CCP-NC/nomad-parser-magres
NOMAD parser for the magres file format.
CCP-NC/orgdisord
CCP-NC/parse-fmt
A Python parser for CASTEP fmt files (densities, potentials etc.)
CCP-NC/staged-recipes
Forked staged-recipes used to maintain the Soprano conda-forge package