Support get_str and get_string

abipy/abio/tests/test_inputs.py

@@ -249,7 +249,7 @@ def test_helper_functions(self):
  assert inp["ndivsm"] == 3 and inp["iscf"] == -2 and len(inp["kptbounds"]) == 12
 
  inp.set_kpath(ndivsm=-20)
- assert inp["nkpt"] == 157 and inp["iscf"] == -2
+ assert inp["nkpt"] in (156, 157) and inp["iscf"] == -2
 
  inp.set_qpath(ndivsm=3, qptbounds=None)
  assert len(inp["ph_qpath"]) == 12 and inp["ph_nqpath"] == 12 and inp["ph_ndivsm"] == 3

abipy/core/structure.py

@@ -1802,7 +1802,10 @@ def convert(self, fmt: str = "cif", **kwargs) -> str:
  # Don't call super for poscar because we need more significant_figures to
  # avoid problems with abinit space group routines where the default numerical tolerance is tight.
  from pymatgen.io.vasp import Poscar
- return Poscar(self).get_str(significant_figures=12)
+ try:
+ return Poscar(self).get_str(significant_figures=12)
+ except AttributeError:
+ return Poscar(self).get_string(significant_figures=12)
  else:
  return super().to(fmt=fmt, **kwargs)
 

abipy/ml/aseml.py

@@ -1185,6 +1185,8 @@ def store_abi_forstr_atoms(self, abi_forces, abi_stress, atoms):
  self.reset()
  ml_forces = self.get_forces(atoms=atoms)
  ml_stress = self.get_stress(atoms=atoms)
+ if ml_stress.ndim == 1:
+ ml_stress = voigt_6_to_full_3x3_strain(ml_stress)
  self.reset()
  self.__ml_forces_list.append(ml_forces)
  self.__ml_stress_list.append(ml_stress)