def to_abi_structure(obj, magmoms=False):
ms = None
if isinstance(obj, str) and os.path.isfile(obj):
structure = Structure.as_structure(obj)
elif isinstance(obj, Structure):
structure = obj
elif isinstance(obj, Atoms):
structure = Structure.from_ase_atoms(obj)
if magmoms:
ms = obj.get_initial_magnetic_moments()
else:
raise ValueError(
'obj should be one of these: abipy structure file name| abipy structure| ase atoms.'
)
if magmoms:
return structure, ms
else:
return structure
def to_abi_structure(obj,magmoms=False):
ms=None
if isinstance(obj, str) and os.path.isfile(obj):
structure = Structure.as_structure(obj)
elif isinstance(obj, Structure):
structure = obj
elif isinstance(obj, Atoms):
#cell=obj.get_cell()
#acell0=np.linalg.norm(cell[0])
#acell1=np.linalg.norm(cell[1])
#acell2=np.linalg.norm(cell[2])
#cell0=cell[0]/acell0
#cell1=cell[1]/acell1
#cell2=cell[2]/acell2
#acell=[acell0, acell1, acell2]
#rprim=[cell0, cell1, cell2]
#xred=obj.get_scaled_positions()
#znucl=list(set(obj.get_atomic_numbers()))
#ntypat=len(znucl)
#typat=[]
#for z in obj.get_atomic_numbers():
# for i,n in enumerate(znucl):
# if z==n:
# typat.append(i)
#structure = Structure.from_abivars(acell=acell, rprim=rprim, typat=typat, xred=xred, ntypat=ntypat, znucl=znucl)
structure = Structure.from_ase_atoms(obj)
if magmoms:
ms=obj.get_initial_magnetic_moments()
else:
raise ValueError(
'obj should be one of these: abipy structure file name| abipy structure| ase atoms.'
)
if magmoms:
return structure,ms
else:
return structure
