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aquarius

AQUARIUS (Advanced QUAntum moleculaR Iterative eqUation Solver) is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. AQUARIUS is primarily focused on iterative methods such as CC, CI, and EOMCC.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

custodian

A simple, robust and flexible just-in-time job management framework in Python.

dissertation_template

Dissertation Template for Harvard

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

hiprgen

mrnet

Mr. Network is a python reaction-network for molecular systems

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.

quacc

A flexible platform for high-throughput, database-driven computational materials science and quantum chemistry.

rnmc

tcl2016

Redfield / TCL2 Exciton Dynamics Code written by Samuel M. Blau

workshop

The Materials Project Workshop Curriculum