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:
23
examples/python/in.fix_python_integrate_melt
Normal file
23
examples/python/in.fix_python_integrate_melt
Normal 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
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Reference in New Issue
Block a user