def from_dict(cls, d: Dict, fmt: str = None, **kwargs):
"""
Create a Lattice from a dictionary containing the a, b, c, alpha, beta,
and gamma parameters if fmt is None.
If fmt == "abivars", the function build a `Lattice` object from a
dictionary with the Abinit variables `acell` and `rprim` in Bohr.
If acell is not given, the Abinit default is used i.e. [1,1,1] Bohr
Example:
Lattice.from_dict(fmt="abivars", acell=3*[10], rprim=np.eye(3))
"""
if fmt == "abivars":
from pymatgen.io.abinit.abiobjects import lattice_from_abivars
kwargs.update(d)
return lattice_from_abivars(cls=cls, **kwargs)
if "matrix" in d:
return cls(d["matrix"])
else:
return cls.from_parameters(
d["a"], d["b"], d["c"], d["alpha"], d["beta"], d["gamma"]
)
def test_rprim_acell(self):
l1 = lattice_from_abivars(acell=3 * [10], rprim=np.eye(3))
self.assertAlmostEqual(l1.volume, bohr_to_ang ** 3 * 1000)
assert l1.angles == (90, 90, 90)
l2 = lattice_from_abivars(acell=3 * [10], angdeg=(90, 90, 90))
assert l1 == l2
l2 = lattice_from_abivars(acell=3 * [8], angdeg=(60, 60, 60))
abi_rprimd = (
np.reshape(
[
4.6188022,
0.0000000,
6.5319726,
-2.3094011,
4.0000000,
6.5319726,
-2.3094011,
-4.0000000,
6.5319726,
],
(3, 3),
)
* bohr_to_ang
)
self.assertArrayAlmostEqual(l2.matrix, abi_rprimd)
l3 = lattice_from_abivars(acell=[3, 6, 9], angdeg=(30, 40, 50))
abi_rprimd = (
np.reshape(
[
3.0000000,
0.0000000,
0.0000000,
3.8567257,
4.5962667,
0.0000000,
6.8944000,
4.3895544,
3.7681642,
],
(3, 3),
)
* bohr_to_ang
)
self.assertArrayAlmostEqual(l3.matrix, abi_rprimd)
with self.assertRaises(ValueError):
lattice_from_abivars(acell=[1, 1, 1], angdeg=(90, 90, 90), rprim=np.eye(3))
with self.assertRaises(ValueError):
lattice_from_abivars(acell=[1, 1, 1], angdeg=(-90, 90, 90))
def from_dict(cls, d, fmt=None, **kwargs):
"""
Create a Lattice from a dictionary containing the a, b, c, alpha, beta,
and gamma parameters if fmt is None.
If fmt == "abivars", the function build a `Lattice` object from a
dictionary with the Abinit variables `acell` and `rprim` in Bohr.
If acell is not given, the Abinit default is used i.e. [1,1,1] Bohr
Example:
Lattice.from_dict(fmt="abivars", acell=3*[10], rprim=np.eye(3))
"""
if fmt == "abivars":
from pymatgen.io.abinit.abiobjects import lattice_from_abivars
kwargs.update(d)
return lattice_from_abivars(cls=cls, **kwargs)
if "matrix" in d:
return cls(d["matrix"])
else:
return cls.from_parameters(d["a"], d["b"], d["c"], d["alpha"],
d["beta"], d["gamma"])
