Pinned Repositories
afraid-to-commit
Don't be afraid to commit - a workshop/tutorial for inexperienced Python/Django developers who would like to contribute more to the projects they use.
aiida-catmat
Collection of AiiDA WorkChains Developed in CATMAT project
aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
aiida-MatDis
Collection of AiiDA WorkChains for Material Discovery Studies
aiida-orca
AiiDA Plugin for ORCA
aiida-porousmaterials
AiiDA plugin for PorousMaterials package
aiida-qchem
AiiDA Plugin for Qchem Package
aiida-supercell
AiiDA plugin for Supercell program
aiida-zeopp
AiiDA plugin for zeo++
PapersBot
Read journal RSS feeds and tweet selected entries
ezpzbz's Repositories
ezpzbz/aiida-MatDis
Collection of AiiDA WorkChains for Material Discovery Studies
ezpzbz/aiida-quantumespresso
The official AiiDA plugin for Quantum ESPRESSO
ezpzbz/aiida-vasp
A plugin to AiiDA for running simulations with VASP
ezpzbz/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
ezpzbz/q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
ezpzbz/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
ezpzbz/aiida-cusp
Custodian based VASP Plugin for AiiDA
ezpzbz/aiida-ddec
AiiDA plugin for the DDEC code
ezpzbz/aiida-metavo-scheduler
Custom AiiDA scheduler plugin for MetaCentrum HPC
ezpzbz/aml
A... M... L...
ezpzbz/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
ezpzbz/BET_isotherms_reproducibility
ezpzbz/bsym
A Basic Symmetry Module (Python)
ezpzbz/build-instructions
Contains build scripts and instructions for software on a variety of UK HPC resources
ezpzbz/chargemol-light
Unofficial mirror of Chargemol code for DDEC calculations
ezpzbz/CrySPY
CrySPY is a crystal structure prediction tool written in Python.
ezpzbz/CrySPY_utility
ezpzbz/doi2roam
Python package to convert DOI to roamresearch importable json
ezpzbz/handson-ml2
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
ezpzbz/matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
ezpzbz/michael_status
A simple Python script to check the status of Michael HPC in UCL
ezpzbz/mpn_charges
predicting charges on MOF atoms via a message passing MOFs
ezpzbz/PopOff
ezpzbz/pz-webpage
A beautiful, simple, clean, and responsive Jekyll theme for academics
ezpzbz/pzarabadip.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
ezpzbz/pzarabadip2.github.io
Website
ezpzbz/statsintro_python
Python modules and IPython Notebooks, for the book "Introduction to Statistics With Python"
ezpzbz/sumo
Heavyweight plotting tools for ab initio calculations
ezpzbz/vasppy
A Python suite for manipulating VASP input and output
ezpzbz/XaNSoNS
XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles. To cite this software publication: http://www.sciencedirect.com/science/article/pii/S2352711017300043