Commit Graph

3 Commits

Author SHA1 Message Date
51688b2504 Improve performance of Python integrator (NVE_Opt version)
Removing the loop over atoms by using NumPy array indexing allows to recover
performance close to that of plain fix nve.
2017-12-02 00:40:21 -05:00
93be2d264e Detect correct integer type in lammps python interface 2017-12-02 00:39:15 -05:00
b9fd1156b2 Completed first version of fix python/integrate
This includes an example of how to implement fix NVE in Python.

The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.

To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-12-02 00:39:15 -05:00