mir-group/flare_pp

using structure descriptors other than B2 seem to cause the program to be killed with no other message

Opened this issue · 1 comments

Whenever I try to construct a structure_descriptor, (such as on this line 305 in sparse_gp.py) it kills the program if I use a list of descriptor_calculators that contains a B3 descriptor calculator.

I have tried this with just the B2 descriptor calculator and it works fine. But if the list contains a B3 descriptor calculator as well (or a B3 descriptor only) then the program prints the message "Killed" and quits with no other information.

Both the B2 descriptor and B3 descriptor are constructed with identical arguments:

B2(
  "chebyshev",
  "quadratic",
  "[0.0, 4.643]",
  "[]",
  [4, 12, 3],
)
B3(
  "chebyshev",
  "quadratic",
  "[0.0, 4.643]",
  "[]",
  [4, 12, 3],
)

How do I use the B3 descriptor?

Hi @jmusiel , just want to make sure, did you also apply quotes to the 3rd and 4th arguments as your code snippet here?

If you still can not solve the problem, could you please attach a minimal script that we can reproduce?