tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

check energy and virial per atom arrays for correct size

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-22 22:49:16 -04:00
parent bf8bde5b03
commit a078d1ba53
2 changed files with 16 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
python/lammps/numpy_wrapper.py
View File

@ -283,6 +283,9 @@ class numpy_wrapper:
"""
import numpy as np
nlocal = self.lmp.extract_setting('nlocal')
if len(eatom) < nlocal:
raise Exception('per-atom energy dimension must be at least nlocal')
c_double_p = POINTER(c_double)
value = eatom.astype(np.double)
return self.lmp.lib.lammps_fix_external_set_energy_peratom(self.lmp.lmp, fix_id.encode(),
@ -307,7 +310,13 @@ class numpy_wrapper:
:param eatom: per-atom potential energy
:type: numpy.array
"""
raise Exception('fix_external_set_virial_peratom() not yet implemented for NumPy arrays')
import numpy as np
nlocal = self.lmp.extract_setting('nlocal')
if len(vatom) < nlocal:
raise Exception('per-atom virial first dimension must be at least nlocal')
if len(vatom[0]) != 6:
raise Exception('per-atom virial second dimension must be 6')
# -------------------------------------------------------------------------