Pinned Repositories
abiflows
High-throughput calculations with Abinit
abipy
Open-source library for analyzing the results produced by ABINIT
aiida-abinit
aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
ascii-phonons
Blender extensions for illustrations of phonons
atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
atomate2
atomate2 is a library of computational materials science workflows
biowf
convegence_ph_metals
gpetretto's Repositories
gpetretto/abiflows
High-throughput calculations with Abinit
gpetretto/abipy
Open-source library for analyzing the results produced by ABINIT
gpetretto/aiida-abinit
gpetretto/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
gpetretto/ascii-phonons
Blender extensions for illustrations of phonons
gpetretto/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
gpetretto/atomate2
atomate2 is a library of computational materials science workflows
gpetretto/biowf
gpetretto/convegence_ph_metals
gpetretto/crystaltoolkit
Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules, including a suite of reusable web components to make your own materials science web apps. Project led by @mkhorton.
gpetretto/custodian
A simple, robust and flexible just-in-time job management framework in Python.
gpetretto/emmet
Be a master builder of databases of material properties. Avoid the Kragle.
gpetretto/fireworks
The Fireworks Workflow Management Repo.
gpetretto/GASP-python
Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
gpetretto/jobflow
jobflow is a library for writing computational workflows.
gpetretto/m3gnet
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.
gpetretto/maggma
MongoDB aggregation machine
gpetretto/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
gpetretto/modnet
MODNet: a framework for machine learning materials properties
gpetretto/monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
gpetretto/pexpect
A Python module for controlling interactive programs in a pseudo-terminal
gpetretto/phononwebsite
Visualise lattice vibrations
gpetretto/pseudo_dojo
Python framework for generating and validating pseudo potentials
gpetretto/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.
gpetretto/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
gpetretto/pythontest
private python function test
gpetretto/PyXtal
A code to generate atomic structure with symmetry
gpetretto/qtoolkit
gpetretto/slurm-docker-cluster
A Slurm cluster using docker-compose
gpetretto/turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.