Suite of computational materials science tools
Project description
QMPy is a loose framework of tools for undertaking large computational materials projects, targeted specifically at database of density functional theory calculations but largely flexible to individual needs. The emphasis is on simplifying the day-to-day work of computational materials science, to let you get to the science.
#!/usr/bin/env python
from qmpy.materials import Structure from qmpy.compute import Job, Task from qmpy.analysis import PhaseSpace, PhaseData
Beyond command line level research, qmpy also facilitates creating customized websites for portable viewing and conveniently checking the progress of your work.
Materials
Compute
Analysis
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