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Merge pull request #2412 from lammps/progguide-updates

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Updates to the Programmer Guide part of the Manual
This commit is contained in:
Axel Kohlmeyer
2020-10-08 21:50:37 -04:00
committed by GitHub
parent 9f0002550e 1ee9e4eabd
commit a581b4b85e
44 changed files with 2106 additions and 1326 deletions
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9
examples/python/in.fix_python_invoke_neighlist
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@ -32,8 +32,9 @@ def post_force_callback(lmp, v):
t = L.extract_global("ntimestep", 0)
print(pid_prefix, "### POST_FORCE ###", t)
#mylist = L.get_neighlist(0)
mylist = L.find_pair_neighlist("lj/cut", request=0)
#mylist = L.numpy.get_neighlist(0)
idx = L.find_pair_neighlist("lj/cut", request=0)
mylist = L.numpy.get_neighlist(idx)
print(pid_prefix, mylist)
nlocal = L.extract_global("nlocal")
nghost = L.extract_global("nghost")
@ -43,8 +44,8 @@ def post_force_callback(lmp, v):
v = L.numpy.extract_atom("v", nelem=nlocal+nghost, dim=3)
f = L.numpy.extract_atom("f", nelem=nlocal+nghost, dim=3)
for iatom, numneigh, neighs in mylist:
print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", numneigh, "Neighbors")
for iatom, neighs in mylist:
print(pid_prefix, "- {}".format(iatom), x[iatom], v[iatom], f[iatom], " : ", len(neighs), "Neighbors")
for jatom in neighs:
if jatom < nlocal:
print(pid_prefix, " * ", jatom, x[jatom], v[jatom], f[jatom])