f90wrap 0.3.0 downstream issues

[esoteric-ephemera]

Have noticed downstream issues in f90wrap==0.3.0 via quippy-ase (failed CI run in atomate2 workflow orchestration package). Downgrading to f90wrap<0.3.0 eliminates the parsing issue, copied here:

  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/ase/atoms.py", line 835, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/ase/calculators/abc.py", line 26, in get_potential_energy
    return self.get_property(name, atoms)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/ase/calculators/calculator.py", line 519, in get_property
    self.calculate(atoms, [name], system_changes)
  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/quippy/potential.py", line 238, in calculate
    self._quip_atoms = quippy.convert.ase_to_quip(self.atoms,
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/quippy/convert.py", line 102, in ase_to_quip
    quip_atoms.pos[:] = ase_atoms.get_positions().T.copy()
    ^^^^^^^^^^^^^^
  File "/Users/aaronkaplan/miniconda3/envs/311/lib/python3.11/site-packages/quippy/atoms_types_module.py", line 4106, in pos
    pos = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t,
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
ValueError

[jameskermode]

Thanks for the heads up. There is a development branch of quippy-ase that does build with f90wrap 0.3.0 (in fact I added a new regression test to ensure this). I intend to merge libAtoms/QUIP#695 very soon and then do a new release of quippy-ase on PyPI, which will also enable Py 3.12 compatibility.

[jameskermode]

New quippy-ase has now been released. I will close this issue, but re-open if there's still a problem.

[esoteric-ephemera]

Great thanks! Confirming all is working well with the updated stack