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.
This commit is contained in:
Richard Berger
2017-07-09 02:10:26 -05:00
parent bbfe16782b
commit b9fd1156b2
5 changed files with 184 additions and 21 deletions

View File

@ -0,0 +1,23 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass * 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all python/integrate py_integrate.NVE_Opt
thermo 50
run 250