Pinned Repositories
aiida_notebooks
iPython notebooks documenting my baby steps with aiida.
atomistic_playground
Learning and making things with ASE
BFO_dftu_SI
DFT+U study of BiFeO3 using VASP and pymatgen
BFO_effective_mass_SI
Supplementary material for our study on factors influencing effective mass in BiFeO3.
CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
castep-docs
castep-workshop
Workshop materials for the CASTEP Workshop
castep_outputs
Parser for CASTEP output files
jasp
python enhancements of ase.calculators.vasp
jkshenton's Repositories
jkshenton/atomistic_playground
Learning and making things with ASE
jkshenton/BFO_dftu_SI
DFT+U study of BiFeO3 using VASP and pymatgen
jkshenton/BFO_effective_mass_SI
Supplementary material for our study on factors influencing effective mass in BiFeO3.
jkshenton/CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
jkshenton/castep-docs
jkshenton/castep-workshop
Workshop materials for the CASTEP Workshop
jkshenton/castep_outputs
Parser for CASTEP output files
jkshenton/ccpnc-database
jkshenton/CodingTrainWebsite
Coding Train website
jkshenton/conquest_utilities
A set of utilities to work with the linear-scaling DFT code CONQUEST.
jkshenton/cif2cell
Generating geometries for electronic structure calculations from CIF files.
jkshenton/cp2k
Quantum chemistry and solid state physics software package
jkshenton/crystvis-js
A Three.js based crystallographic visualisation tool
jkshenton/csd-python-api-scripts
Example scripts using the CSD Python API
jkshenton/dotfiles
My basic messy configuration files
jkshenton/jks_python
Python scripts and modules to help with common tasks
jkshenton/jkshenton.github.io
Build a beautiful and simple website in literally minutes. Demo at http://deanattali.com/beautiful-jekyll
jkshenton/Li_in_Al2O3
jkshenton/magresview-2
MagresView 2.0 - NMR crystallography visualisation app
jkshenton/matsci-docker
Docker files for various materials science software
jkshenton/muesr
A python package containing tools and functions to evaluate local fields at the muon site for muon spin rotation and relaxation spectroscopy
jkshenton/Muons_in_Cr2O3
Supplemental material for _Observation of a charge-neutral muon polaron complex in antiferromagnetic Cr$_2$O$_3$_
jkshenton/Muons_in_Fe2O3
jkshenton/Muons_in_MnF2
Supplemental material for "Covalent charge-neutral muon state in antiferromagnetic MnF2"
jkshenton/pymuon-suite
Collection of scripts and utilities for muon spectroscopy
jkshenton/PyXtal
A code to generate atomic structure with symmetry
jkshenton/soprano
Soprano - a Python library to crack crystals!
jkshenton/soprano-tools
Galaxy tool wrappers for Soprano tools for NMR crystallography
jkshenton/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
jkshenton/three-bmfont-text
renders BMFont files in ThreeJS with word-wrapping