From 949f93b5884fec6ff3ee6aff231250b677d7fc4b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 23 Aug 2023 20:02:23 -0400 Subject: [PATCH] clarify the documentation for the extract_atom numpy wrapper --- python/lammps/numpy_wrapper.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index f3ea0fdf8e..a29853d16a 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -63,12 +63,16 @@ class numpy_wrapper: .. note:: - While the returned arrays of per-atom data are dimensioned - for the range [0:nmax] - as is the underlying storage - - the data is usually only valid for the range of [0:nlocal], - unless the property of interest is also updated for ghost - atoms. In some cases, this depends on a LAMMPS setting, see - for example :doc:`comm_modify vel yes `. + The returned arrays of per-atom data are by default dimensioned + for the range [0:nlocal] since that data is *always* valid. The + underlying storage for the data, however, is typically allocated + for the range of [0:nmax]. Whether there is valid data in the range + [nlocal:nlocal+nghost] depends on whether the property of interest + is also updated for ghost atoms. This is not often the case. In + some cases, it depends on a LAMMPS setting, see for example + :doc:`comm_modify vel yes `. By using the optional + *nelem* parameter the size of the returned NumPy can be overridden. + There is no check whether the number of elements chosen is valid. :param name: name of the property :type name: string