Create ctypes only neighbor list API variant

This moves the lammps.get_neighlist() method to lammps.numpy.get_neighlist().
lammps.get_neighlist() now returns a NeighList object, while the NumPy variants
returns a NumPyNeighList object. The main difference between the two is that while
the ctypes variant returns neighlist elements as

atom idx (int), numneighs (int), neighbors (POINTER(c_int))

the NumPy variant returns

atom idx (int), neighbors (numpy.array)
This commit is contained in:
Richard Berger
2020-10-05 16:21:37 -04:00
parent 68147306e7
commit 02b10380bc
3 changed files with 137 additions and 42 deletions

View File

@ -152,3 +152,7 @@ Classes representing internal objects
.. autoclass:: lammps.NeighList
:members:
:no-undoc-members:
.. autoclass:: lammps.NumPyNeighList
:members:
:no-undoc-members: