implement numpy wrapper for setting per-atom energy. virial not yet implemented

2021-07-22 16:59:04 -04:00
parent 324ae3181b
commit bf8bde5b03
4 changed files with 60 additions and 10 deletions
--- a/src/library.cpp
+++ b/src/library.cpp
@ -5189,7 +5189,7 @@ is assumed to be extensive.

   The index in the *idx* parameter is 1-based, i.e. the first element
   is set with idx = 1 and the last element of the vector with idx = N,
-   where N is the value of the *len* parameter of the call to 
+   where N is the value of the *len* parameter of the call to
   :cpp:func:`lammps_fix_external_set_vector_length`.

 Please see the documentation for :doc:`fix external <fix_external>` for