qianchenqc's repositories
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
emmet
Be a master builder of databases of material properties. Avoid the Kragle.
fireworks
The Fireworks Workflow Management Repo.
mpmorph
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
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.
pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.