Skip to content

@CCP-NC CCP-NC

Change the repository type filter

All

    Repositories list

    18 repositories

    • metrics

      Public
      This repository automates the collection, storage, and persistence of GitHub traffic metrics for repositories within the CCP-NC organisation.
      0•0•0•0•Updated Jan 6, 2025Jan 6, 2025

    • ccpnc-database

      Public
      Python
      •3•4•11•3•Updated Jan 2, 2025Jan 2, 2025

    • nomad-parser-magres

      Public
      NOMAD parser for the magres file format.
      Python
      •
      Apache License 2.0
      •14•1•0•0•Updated Dec 16, 2024Dec 16, 2024

    • soprano

      Public
      Soprano - a Python library to crack crystals!
      machine-learningchemistryphysicscrystallographycomputational-chemistrynmr
      Jupyter Notebook
      •
      GNU Lesser General Public License v3.0
      •13•9•4•0•Updated Dec 9, 2024Dec 9, 2024

    • ccpnc-nomad-oasis

      Public
      NOMAD Oasis distro adapted to host CCP-NC Magres database
      Dockerfile
      •
      Apache License 2.0
      •0•0•0•0•Updated Nov 7, 2024Nov 7, 2024

    • crystvis-js

      Public
      A Three.js based crystallographic visualisation tool
      JavaScript
      •
      MIT License
      •6•0•2•0•Updated Oct 15, 2024Oct 15, 2024

    • magresview-2

      Public
      MagresView 2.0 - NMR crystallography visualisation app
      JavaScript
      •
      MIT License
      •5•0•18•0•Updated Oct 8, 2024Oct 8, 2024

    • pynics

      Public
      Library to compute Nuclear Independent Chemical Shieldings from NMR CASTEP calculations
      Python
      •
      MIT License
      •1•4•0•0•Updated Oct 2, 2024Oct 2, 2024

    • orgdisord

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated May 14, 2024May 14, 2024

    • dipolar_averages

      Public
      Python script for calculating dipolar 2nd moments under molecular motion
      Python
      •
      MIT License
      •0•0•0•0•Updated Apr 11, 2024Apr 11, 2024

    • .github

      Public
      0•0•0•0•Updated Mar 16, 2023Mar 16, 2023

    • crystcif-parse

      Public
      A JavaScript parser for Crystallography CIF files
      JavaScript
      •
      MIT License
      •3•0•0•0•Updated Feb 8, 2023Feb 8, 2023

    • pspot-site

      Public
      A web page to host CASTEP pseudopotential strings and data for all elements
      HTML
      •1•3•0•0•Updated Jan 26, 2023Jan 26, 2023

    • parse-fmt

      Public
      A Python parser for CASTEP fmt files (densities, potentials etc.)
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 9, 2021Dec 9, 2021

    • staged-recipes

      Public
      Forked staged-recipes used to maintain the Soprano conda-forge package
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5k•0•0•0•Updated Nov 8, 2021Nov 8, 2021

    • castepconv

      Public
      CASTEPconv, a tool to automate convergence calculations with CASTEP
      Python
      •
      GNU General Public License v3.0
      •3•12•0•0•Updated Aug 9, 2021Aug 9, 2021

    • magresview

      Public
      MagresView, a JavaScript, JMol-based viewer for computed NMR data in the Magres file format.
      data-visualizationnuclear-magnetic-resonance
      JavaScript
      •
      GNU General Public License v3.0
      •0•1•5•0•Updated May 17, 2019May 17, 2019

    • make-supercell

      Public
      A quick helper script to make supercells of structure files with ASE
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 23, 2018Feb 23, 2018