Value error in get_positions( )

[GaryLZW]

Hi,

I am trying to debug this ValueError in get_positions( ). Is this something with a known solution?

This is using a gap potential to perform minima hopping. I used quippy-ase 0.9.14 and ase 3.25.0. The same setting worked for me before.

File "/shared/home1/c.c22015584/quip/lib/python3.10/site-packages/quippy/potential.py", line 238, in calculate
self._quip_atoms = quippy.convert.ase_to_quip(self.atoms,
File "/shared/home1/c.c22015584/quip/lib/python3.10/site-packages/quippy/convert.py", line 102, in ase_to_quip
quip_atoms.pos[:] = ase_atoms.get_positions().T.copy()
File "/shared/home1/c.c22015584/quip/lib/python3.10/site-packages/quippy/atoms_types_module.py", line 4106, in pos
pos = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
ValueError

The quip binary seems to fit the potential successfully, so I am confused.

params_stage_2_iter_2.txt
error19018.txt

[albapa]

Can you provide us with the potential file and a configuration you're using?

[GaryLZW]

Can you provide us with the potential file and a configuration you're using?

Hi, sure. Here is the potential file and the geometry of the adsorption complex.

potential-and-geometry.zip

[albapa]

So far I couldn't reproduce the error on the latest quippy. Can you try this below? Does it work or does it give an error?

from quippy.potential import Potential
import ase
a = ase.io.read("adsorption.traj")
p = Potential("",param_filename="GAP_2b_soap_iter_2.xml")
a.calc = p
a.get_forces()

[GaryLZW]

So far I couldn't reproduce the error on the latest quippy. Can you try this below? Does it work or does it give an error?

from quippy.potential import Potential
import ase
a = ase.io.read("adsorption.traj")
p = Potential("",param_filename="GAP_2b_soap_iter_2.xml")
a.calc = p
a.get_forces()

Hi.

This does produce the same error for me with quippy-ase 0.9.14.

python-test.txt

I updated the package to quippy-ase 0.10.1 and it worked.

[GaryLZW]

Hi,

I think I know where the problem is. I down grade my f90wrap from 0.3.10 to 0.2.16, and the ValueError disappeared for quippy-ase 0.9.14 as well.

[jameskermode]

version of f90wrap needs to be consistent with version of quippy-ase. For quippy-ase 0.10.x you need f90wrap 0.3.x, for quippy-ase 0.9.x you need f90wrap 0.2.x. This is declared in the dependencies so should be enforced by pip at install time.