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check energy and virial per atom arrays for correct size

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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
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6
python/lammps/core.py
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@ -1842,6 +1842,8 @@ class lammps(object):
"""
nlocal = self.extract_setting('nlocal')
if len(eatom) < nlocal:
raise Exception('per-atom energy list length must be at least nlocal')
ceatom = (nlocal*c_double)(*eatom)
with ExceptionCheck(self):
return self.lib.lammps_fix_external_set_energy_peratom(self.lmp, fix_id.encode(), ceatom)
@ -1862,6 +1864,10 @@ class lammps(object):
# copy virial data to C compatible buffer
nlocal = self.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')
vbuf = (c_double * 6)
vptr = POINTER(c_double)
c_virial = (vptr * nlocal)()