aboutsummaryrefslogtreecommitdiffstats
path: root/science/py-hiphive/pkg-descr
blob: 34337fd0cef4a12800f5f8f0c688e0e82d0ded6e (plain) (blame)
1
2
3
4
5
hiPhive is a tool for efficiently extracting high-order force constants from
atomistic simulations, most commonly density functional theory calculations.
It has been implemented in the form of a Python library, which allows it to be
readily integrated with many first-principles codes and analysis tools
accessible in Python.