Seán Kavanagh's repositories
VASP-ScriptsnStuff
Some VASP processing and convergence-testing shell scripts.
kavanase.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
pymatgen-analysis-defects
Defect analysis modules for pymatgen
qstat_enhanced
Formatted qstat output to show relevant job properties, for faster & clearer HPC job management
VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
aiida-vasp
A plugin to AiiDA for running simulations with VASP
api
New API client for the Materials Project
CentroidShiftPredictor
Predict relative permittivity and centroid shift for inorganic materials
doped-feedstock
A conda-smithy repository for doped.
maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
matgl
Graph deep learning library for materials
mctools
Quick tools for materials chemistry
ModeMap
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
nbsphinx
:ledger: Sphinx source parser for Jupyter notebooks
nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
py-sc-fermi
Python implementation of SC-Fermi
pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
shakenbreak-feedstock
A conda-smithy repository for shakenbreak.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
sumo
Heavyweight plotting tools for ab initio calculations
ThermoPlotter
A simple tool for making plotting scripts for thermoelectrics codes used in computational materials science.
VTAnDeM
Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.