[phenixbb] phenix.elbow with gamess

[William Scott]

The command

 phenix.elbow --games --smiles="CCO"

now fails (1.61 and most recent nightly), but works in an older version of phenix (1.6).

Do I need to change input syntax?

(I've tried both with older and more recent 32 and 64-bit gamess).

Thanks.

Bill




William G. Scott

Contact info:
http://chemistry.ucsc.edu/~wgscott/


PS:  Here is the error output

 0:07 WriteGAMESSInput WriteGAMESSInput WriteGAMESSInput WriteGAMESSInput Write
0 -3.5160526786 -17.580263393
1 4.03396746237 20.1698373118
2 -2.978694357 -14.893471785
3 2.92412711501 14.620635575
4 -3.25561740601 -16.2780870301
5 3.2398773487 16.1993867435
[-3.5160526785963961, 4.0339674623667952, -2.9786943570030093, 2.9241271150050951, -3.2556174060111247, 3.2398773486970533]
Traceback (most recent call last):
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 1691, in <module>
    run()
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 1583, in run
    call_back_function=call_back_function,
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/command_line/builder.py", line 874, in post_process
    call_back_function=call_back_function,
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/utilities/optimisation_manager.py", line 514, in optimisation_manager
    function(*args, **kwds)
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/quantum/GAMESSMixins.py", line 403, in WriteGAMESSInput
    points, outl = get_density_grid(self)
  File "/usr/local/xtal/phenix-1.6.1-357/elbow/elbow/quantum/GAMESSMixins.py", line 190, in get_density_grid
    assert 0
AssertionError