def setUp(self):
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"r",
encoding="utf-8") as f:
d = json.loads(f.read())
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotter(self.bs)
self.assertEqual(len(self.plotter._bs), 1,
"wrong number of band objects")
with open(os.path.join(test_dir, "N2_12103_bandstructure.json"),
"r",
encoding="utf-8") as f:
d = json.loads(f.read())
self.sbs_sc = BandStructureSymmLine.from_dict(d)
with open(os.path.join(test_dir, "C_48_bandstructure.json"),
"r",
encoding="utf-8") as f:
d = json.loads(f.read())
self.sbs_met = BandStructureSymmLine.from_dict(d)
self.plotter_multi = BSPlotter([self.sbs_sc, self.sbs_met])
self.assertEqual(len(self.plotter_multi._bs), 2,
"wrong number of band objects")
self.assertEqual(self.plotter_multi._nb_bands, [96, 96],
"wrong number of bands")
warnings.simplefilter("ignore")
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.assertListEqual(
self.bs._projections[Spin.up][10][12][Orbital.s],
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "wrong projections")
self.assertListEqual(
self.bs._projections[Spin.up][25][0][Orbital.dyz],
[0.0, 0.0, 0.0011, 0.0219, 0.0219, 0.069], "wrong projections")
self.assertAlmostEqual(
self.bs.get_projection_on_elements()[Spin.up][25][10]['O'],
0.0328)
self.assertAlmostEqual(
self.bs.get_projection_on_elements()[Spin.up][22][25]['Cu'],
0.8327)
self.assertAlmostEqual(
self.bs.get_projections_on_elts_and_orbitals(
{'Cu': ['s', 'd']})[Spin.up][25][0]['Cu']['s'], 0.0027)
self.assertAlmostEqual(
self.bs.get_projections_on_elts_and_orbitals(
{'Cu': ['s', 'd']})[Spin.up][25][0]['Cu']['d'],
0.8495999999999999)
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
#print d.keys()
self.bs = BandStructureSymmLine.from_dict(d)
#print self.bs.as_dict().keys()
#this doesn't really test as_dict() -> from_dict very well
#self.assertEqual(self.bs.as_dict().keys(), d.keys())
self.one_kpoint = self.bs.kpoints[31]
self.assertEqual(self.bs._nb_bands, 16)
self.assertAlmostEqual(self.bs._bands[Spin.up][5][10], 0.5608)
self.assertAlmostEqual(self.bs._bands[Spin.up][5][10], 0.5608)
self.assertEqual(self.bs._branches[5]['name'], "L-U")
self.assertEqual(self.bs._branches[5]['start_index'], 80)
self.assertEqual(self.bs._branches[5]['end_index'], 95)
self.assertAlmostEqual(self.bs._distance[70], 4.2335127528765737)
with open(os.path.join(test_dir, "NiO_19009_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs_spin = BandStructureSymmLine.from_dict(d)
#this doesn't really test as_dict() -> from_dict very well
#self.assertEqual(self.bs_spin.as_dict().keys(), d.keys())
self.assertEqual(self.bs_spin._nb_bands, 27)
self.assertAlmostEqual(self.bs_spin._bands[Spin.up][5][10], 0.262)
self.assertAlmostEqual(self.bs_spin._bands[Spin.down][5][10],
1.6156)
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"), "r", encoding="utf-8") as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"), "r", encoding="utf-8") as f:
d = json.load(f)
self.bs2 = BandStructureSymmLine.from_dict(d)
with open(os.path.join(test_dir, "NiO_19009_bandstructure.json"), "r", encoding="utf-8") as f:
d = json.load(f)
self.bs_spin = BandStructureSymmLine.from_dict(d)
def setUp(self):
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.loads(f.read())
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotter(self.bs)
warnings.simplefilter("ignore")
def get_band_structure(self):
"""Return a BandStructureSymmLine object interpolating bands along a
High symmetry path calculated from the structure using HighSymmKpath function"""
kpath = HighSymmKpath(self.data.structure)
kpt_line = [
Kpoint(k, self.data.structure.lattice)
for k in kpath.get_kpoints(coords_are_cartesian=False)[0]
]
kpoints = np.array([kp.frac_coords for kp in kpt_line])
labels_dict = {
l: k
for k, l in zip(*kpath.get_kpoints(coords_are_cartesian=False))
if l
}
lattvec = self.data.get_lattvec()
egrid, vgrid = fite.getBands(kpoints, self.equivalences, lattvec,
self.coeffs)
bands_dict = {Spin.up: (egrid / units.eV)}
sbs = BandStructureSymmLine(
kpoints,
bands_dict,
self.data.structure.lattice.reciprocal_lattice,
self.efermi / units.eV,
labels_dict=labels_dict)
return sbs
def get_bands_symkpath(efermi=0., mode="tb"):
comm = MPI.COMM_WORLD
rank = comm.Get_rank()
if rank == 0:
gmodel = get_gmodel()
kpath = get_symkpath()
nk = (len(kpath.kpath["kpoints"])-1)*12
k_vec, k_dist, k_node = gmodel.k_path(kpath.kpath["kpoints"]. \
values(), nk)
else:
gmodel = kpath = k_vec = k_dist = k_node = None
gmodel = comm.bcast(gmodel, root=0)
kpath = comm.bcast(kpath, root=0)
k_vec = comm.bcast(k_vec, root=0)
k_dist = comm.bcast(k_dist, root=0)
k_node = comm.bcast(k_node, root=0)
bnd_es, bnd_vs = mpiget_bndev(k_vec, gmodel=gmodel, mode=mode)
# prepare the args for pymatgen bs class.
if rank == 0:
eigenvals = {}
eigenvals[Spin.up] = bnd_es[0].T
if len(bnd_es) == 2:
eigenvals[Spin.down] = bnd_es[1].T
bs = BandStructureSymmLine(k_vec, eigenvals, \
kpath._structure.lattice.reciprocal_lattice, \
efermi, kpath.kpath["kpoints"])
else:
bs = None
return bs
def band_structure(bands_file, cell_file=None):
"""Convert band structure data from CASTEP to Pymatgen/Sumo format
Args:
bands_file (:obj:`str`): Path to CASTEP prefix.bands output file. The
lattice parameters, k-point positions and eigenvalues are read from
this file.
cell_file (:obj:`str`, optional): Path to CASTEP prefix.cell input
file. If found, the positions of high-symmetry points are read from
the ``[bs|spectral]_kpoint(s)_[path|list]`` block in this file.
Returns:
:obj:`pymatgen.electronic_structure.bandstructure.BandStructureSymmLine`
"""
header = _read_bands_header_verbose(bands_file)
lattice = Lattice(header['lattice_vectors'])
lattice = Lattice(lattice.matrix * _bohr_to_angstrom)
logging.info("Reading band structure eigenvalues...")
kpoints, _, eigenvalues = read_bands_eigenvalues(bands_file, header)
if cell_file is None:
labels = {}
else:
labels = labels_from_cell(cell_file)
return BandStructureSymmLine(kpoints,
eigenvalues,
lattice.reciprocal_lattice_crystallographic,
header['e_fermi'][0] * _ry_to_ev * 2,
labels,
coords_are_cartesian=False)
def setUp(self):
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.loads(f.read())
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotter(self.bs)
def extract_bs(mat):
bs = None
# Process the bandstructure for information
if "bs" in mat["bandstructure"]:
bs_dict = mat["bandstructure"]["bs"]
# Add in structure if not already there
if "structure" not in bs_dict:
bs_dict["structure"] = mat["structure"]
# Add in High Symm K Path if not already there
if len(bs_dict.get("labels_dict", {})) == 0:
labels = get(mat, "inputs.nscf_line.kpoints.labels", None)
kpts = get(mat, "inputs.nscf_line.kpoints.kpoints", None)
if labels and kpts:
labels_dict = dict(zip(labels, kpts))
labels_dict.pop(None, None)
else:
struc = Structure.from_dict(mat["structure"])
labels_dict = HighSymmKpath(struc)._kpath["kpoints"]
bs_dict["labels_dict"] = labels_dict
bs = BandStructureSymmLine.from_dict(
BandStructure.from_dict(bs_dict).as_dict())
return bs
def test_old_format_load(self):
with open(os.path.join(test_dir, "bs_ZnS_old.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
bs_old = BandStructureSymmLine.from_dict(d)
self.assertEqual(bs_old.get_projection_on_elements()[
Spin.up][0][0]['Zn'], 0.0971)
def setUp(self):
with open(os.path.join(test_dir, 'si_structure.json'), 'r') as sth:
si_str = Structure.from_dict(json.load(sth))
with open(os.path.join(test_dir, 'si_bandstructure_line.json'),
'r') as bsh:
si_bs_line = BandStructureSymmLine.from_dict(json.load(bsh))
si_bs_line.structure = si_str
with open(os.path.join(test_dir, 'si_bandstructure_uniform.json'),
'r') as bsh:
si_bs_uniform = BandStructure.from_dict(json.load(bsh))
si_bs_uniform.structure = si_str
self.si_kpts = list(HighSymmKpath(si_str).kpath['kpoints'].values())
self.df = pd.DataFrame({
'bs_line': [si_bs_line],
'bs_uniform': [si_bs_uniform]
})
with open(os.path.join(test_dir, 'VBr2_971787_bandstructure.json'),
'r') as bsh:
vbr2_uniform = BandStructure.from_dict(json.load(bsh))
self.vbr2kpts = [
k.frac_coords for k in vbr2_uniform.labels_dict.values()
]
self.vbr2kpts = [
[0.0, 0.0, 0.0], # \\Gamma
[0.2, 0.0, 0.0], # between \\Gamma and M
[0.5, 0.0, 0.0], # M
[0.5, 0.0, 0.5]
] # L
self.df2 = pd.DataFrame({'bs_line': [vbr2_uniform]})
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
warnings.simplefilter("ignore")
def read_band_structure(self):
raise NotImplementedError("")
structure = self.read_structure()
from pprint import pprint
kpoints = self.read_value("reduced_coordinates_of_kpoints")
efermi = Ha2eV(self.read_value("fermie"))
np_eigvals = Ha2eV(self.read_value("eigenvalues"))
# TODO
#assert np_eigvals.units == "atomic units"
nsppol = np_eigvals.shape[0]
# FIXME: Here I need the labels
labels_dict = {}
for (i, kpoint) in enumerate(kpoints):
labels_dict[str(i)] = kpoint
eigenvals = {}
for isp in range(nsppol):
spin = Spin.up
if isp == 1: spin = Spin.down
eigenvals[spin] = np_eigvals[isp,:,:].transpose()
print(eigenvals[spin].shape)
#tmp = np_eigvals[isp,:,:].transpose()
#bands = BandStructure(kpoints, eigenvals, structure.lattice, efermi,
# labels_dict=None, structure=structure)
bands = BandStructureSymmLine(kpoints, eigenvals, structure.lattice,
efermi, labels_dict, structure=structure)
return bands
def test_old_format_load(self):
with open(os.path.join(PymatgenTest.TEST_FILES_DIR, "bs_ZnS_old.json"),
encoding="utf-8") as f:
d = json.load(f)
bs_old = BandStructureSymmLine.from_dict(d)
self.assertEqual(
bs_old.get_projection_on_elements()[Spin.up][0][0]["Zn"],
0.0971)
def setUp(self):
with open(os.path.join(PymatgenTest.TEST_FILES_DIR,
"Cu2O_361_bandstructure.json"),
encoding="utf-8") as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
warnings.simplefilter("ignore")
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs2 = BandStructureSymmLine.from_dict(d)
with open(os.path.join(test_dir, "NiO_19009_bandstructure.json"),
"r",
encoding='utf-8') as f:
d = json.load(f)
self.bs_spin = BandStructureSymmLine.from_dict(d)
def get_bs(db_file):
""" return bandstructure object from the database """
d1, d2, d3, d4 = get_collections(db_file)
db = get_db(db_file)
fs = gridfs.GridFS(db, 'bandstructure_fs')
bs_fs_id = d3["calcs_reversed"][0]["bandstructure_fs_id"]
bs_json = zlib.decompress(fs.get(bs_fs_id).read())
bs_dict = json.loads(bs_json.decode())
return BandStructureSymmLine.from_dict(bs_dict)
def get_line_mode_band_structure(
self,
line_density: int = 50,
energy_cutoff: Optional[float] = None,
scissor: Optional[float] = None,
bandgap: Optional[float] = None,
symprec: float = 0.01,
) -> BandStructureSymmLine:
"""Gets the interpolated band structure along high symmetry directions.
Args:
line_density: The maximum number of k-points between each two
consecutive high-symmetry k-points
energy_cutoff: The energy cut-off to determine which bands are
included in the interpolation. If the energy of a band falls
within the cut-off at any k-point it will be included. For
metals the range is defined as the Fermi level ± energy_cutoff.
For gapped materials, the energy range is from the VBM -
energy_cutoff to the CBM + energy_cutoff.
scissor: The amount by which the band gap is scissored. Cannot
be used in conjunction with the ``bandgap`` option. Has no
effect for metallic systems.
bandgap: Automatically adjust the band gap to this value. Cannot
be used in conjunction with the ``scissor`` option. Has no
effect for metallic systems.
symprec: The symmetry tolerance used to determine the space group
and high-symmetry path.
Returns:
The line mode band structure.
"""
hsk = HighSymmKpath(self._band_structure.structure, symprec=symprec)
kpoints, labels = hsk.get_kpoints(line_density=line_density,
coords_are_cartesian=True)
labels_dict = {
label: kpoint
for kpoint, label in zip(kpoints, labels) if label != ""
}
energies = self.get_energies(
kpoints,
scissor=scissor,
bandgap=bandgap,
atomic_units=False,
energy_cutoff=energy_cutoff,
coords_are_cartesian=True,
)
return BandStructureSymmLine(
kpoints,
energies,
self._band_structure.structure.lattice,
self._band_structure.efermi,
labels_dict,
coords_are_cartesian=True,
)
def get_band_structure(self,
kpaths=None,
kpoints_lbls_dict=None,
density=20):
"""
Return a BandStructureSymmLine object interpolating bands along a
High symmetry path calculated from the structure using HighSymmKpath
function. If kpaths and kpoints_lbls_dict are provided, a custom
path is interpolated.
kpaths: List of lists of following kpoints labels defining
the segments of the path. E.g. [['L','M'],['L','X']]
kpoints_lbls_dict: Dict where keys are the kpoint labels used in kpaths
and values are their fractional coordinates.
E.g. {'L':np.array(0.5,0.5,0.5)},
'M':np.array(0.5,0.,0.5),
'X':np.array(0.5,0.5,0.)}
density: Number of points in each segment.
"""
if isinstance(kpaths, list) and isinstance(kpoints_lbls_dict, dict):
kpoints = []
for kpath in kpaths:
for i, k in enumerate(kpath[:-1]):
sta = kpoints_lbls_dict[kpath[i]]
end = kpoints_lbls_dict[kpath[i + 1]]
kpoints.append(np.linspace(sta, end, density))
kpoints = np.concatenate(kpoints)
else:
kpath = HighSymmKpath(self.data.structure)
kpoints = np.vstack(
kpath.get_kpoints(density, coords_are_cartesian=False)[0])
kpoints_lbls_dict = kpath.kpath["kpoints"]
lattvec = self.data.get_lattvec()
egrid, vgrid = fite.getBands(kpoints, self.equivalences, lattvec,
self.coeffs)
# print(egrid.shape)
if self.data.is_spin_polarized:
h = sum(np.array_split(self.accepted, 2)[0])
egrid = np.array_split(egrid, [h], axis=0)
bands_dict = {
Spin.up: (egrid[0] / units.eV),
Spin.down: (egrid[1] / units.eV),
}
else:
bands_dict = {Spin.up: (egrid / units.eV)}
sbs = BandStructureSymmLine(
kpoints,
bands_dict,
self.data.structure.lattice.reciprocal_lattice,
self.efermi / units.eV,
labels_dict=kpoints_lbls_dict,
)
return sbs
def get_band_structure(self, task_id, line_mode=False):
m_task = self.collection.find_one({"task_id": task_id},
{"calcs_reversed": 1})
fs_id = m_task['calcs_reversed'][0]['bandstructure_fs_id']
fs = gridfs.GridFS(self.db, 'bandstructure_fs')
bs_json = zlib.decompress(fs.get(fs_id).read())
bs_dict = json.loads(bs_json)
if line_mode:
return BandStructureSymmLine.from_dict(bs_dict)
else:
return BandStructure.from_dict(bs_dict)
def get_BandStructureSymmLine(self):
eigenvalues = self.eigenvalues
eigendict = {Spin.up: eigenvalues}
highsymmkpath = HighSymmKpath(
self.get_Structure().get_primitive_structure()).kpath
return BandStructureSymmLine(efermi=self.fermi_energy,
eigenvals=eigendict,
kpoints=self.k_points,
structure=self.get_Structure(),
labels_dict=highsymmkpath['kpoints'],
lattice=self.get_reciprocal_Lattice())
def get_band_structure(self, task_id, line_mode=False):
m_task = self.collection.find_one({"task_id": task_id},
{"calcs_reversed": 1})
fs_id = m_task['calcs_reversed'][0]['bandstructure_fs_id']
fs = gridfs.GridFS(self.db, 'bandstructure_fs')
bs_json = zlib.decompress(fs.get(fs_id).read())
bs_dict = json.loads(bs_json)
if line_mode:
return BandStructureSymmLine.from_dict(bs_dict)
else:
return BandStructure.from_dict(bs_dict)
def update_dosbandsfig(n_clicks, dos, bs, projlist):
## figure updates when the inputs change or the button is clicked
## figure does NOT update when elements or orbitals are selected
## de-serialize dos and bs from json format to pymatgen objects
if dos:
dos = CompleteDos.from_dict(json.loads(dos))
if bs:
bs = BandStructureSymmLine.from_dict(json.loads(bs))
## update the band structure and dos figure
dosbandfig = BandsFig().generate_fig(dos, bs, projlist)
return dosbandfig
def get_band_structure(self, task_id):
m_task = self.collection.find_one({"task_id": task_id}, {"calcs_reversed": 1})
fs_id = m_task['calcs_reversed'][0]['bandstructure_fs_id']
fs = gridfs.GridFS(self.db, 'bandstructure_fs')
bs_json = zlib.decompress(fs.get(fs_id).read())
bs_dict = json.loads(bs_json.decode())
if bs_dict["@class"] == "BandStructure":
return BandStructure.from_dict(bs_dict)
elif bs_dict["@class"] == "BandStructureSymmLine":
return BandStructureSymmLine.from_dict(bs_dict)
else:
raise ValueError("Unknown class for band structure! {}".format(bs_dict["@class"]))
def get_band_structure(self, task_id):
m_task = self.collection.find_one({"task_id": task_id}, {"calcs_reversed": 1})
fs_id = m_task['calcs_reversed'][0]['bandstructure_fs_id']
fs = gridfs.GridFS(self.db, 'bandstructure_fs')
bs_json = zlib.decompress(fs.get(fs_id).read())
bs_dict = json.loads(bs_json.decode())
if bs_dict["@class"] == "BandStructure":
return BandStructure.from_dict(bs_dict)
elif bs_dict["@class"] == "BandStructureSymmLine":
return BandStructureSymmLine.from_dict(bs_dict)
else:
raise ValueError("Unknown class for band structure! {}".format(bs_dict["@class"]))
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.assertListEqual(self.bs._projections[Spin.up][10][12][Orbital.s], [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "wrong projections")
self.assertListEqual(self.bs._projections[Spin.up][25][0][Orbital.dyz], [0.0, 0.0, 0.0011, 0.0219, 0.0219, 0.069], "wrong projections")
self.assertAlmostEqual(self.bs.get_projection_on_elements()[Spin.up][25][10]['O'], 0.0328)
self.assertAlmostEqual(self.bs.get_projection_on_elements()[Spin.up][22][25]['Cu'], 0.8327)
self.assertAlmostEqual(self.bs.get_projections_on_elts_and_orbitals({'Cu':['s','d']})[Spin.up][25][0]['Cu']['s'], 0.0027)
self.assertAlmostEqual(self.bs.get_projections_on_elts_and_orbitals({'Cu':['s','d']})[Spin.up][25][0]['Cu']['d'], 0.8495999999999999)
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"), "r",
encoding='utf-8') as f:
d = json.load(f)
#print d.keys()
self.bs = BandStructureSymmLine.from_dict(d)
#print self.bs.as_dict().keys()
#this doesn't really test as_dict() -> from_dict very well
#self.assertEqual(self.bs.as_dict().keys(), d.keys())
self.one_kpoint = self.bs.kpoints[31]
self.assertEqual(self.bs._nb_bands, 16)
self.assertAlmostEqual(self.bs._bands[Spin.up][5][10], 0.5608)
self.assertAlmostEqual(self.bs._bands[Spin.up][5][10], 0.5608)
self.assertEqual(self.bs._branches[5]['name'], "L-U")
self.assertEqual(self.bs._branches[5]['start_index'], 80)
self.assertEqual(self.bs._branches[5]['end_index'], 95)
self.assertAlmostEqual(self.bs._distance[70], 4.2335127528765737)
with open(os.path.join(test_dir, "NiO_19009_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
self.bs_spin = BandStructureSymmLine.from_dict(d)
#this doesn't really test as_dict() -> from_dict very well
#self.assertEqual(self.bs_spin.as_dict().keys(), d.keys())
self.assertEqual(self.bs_spin._nb_bands, 27)
self.assertAlmostEqual(self.bs_spin._bands[Spin.up][5][10], 0.262)
self.assertAlmostEqual(self.bs_spin._bands[Spin.down][5][10],
1.6156)
def get_band_structure(self, task_id):
"""
Read the BS data into a PMG BandStructure or BandStructureSymmLine object
Args:
task_id(int or str): the task_id containing the data
Returns:
BandStructure or BandStructureSymmLine
"""
obj_dict = self.get_data_from_maggma_or_gridfs(task_id,
key="bandstructure")
if obj_dict["@class"] == "BandStructure":
return BandStructure.from_dict(obj_dict)
elif obj_dict["@class"] == "BandStructureSymmLine":
return BandStructureSymmLine.from_dict(obj_dict)
else:
raise ValueError("Unknown class for band structure! {}".format(
obj_dict["@class"]))
def setUp(self):
with open(os.path.join(test_dir, 'si_structure.json'), 'r') as sth:
si_str = Structure.from_dict(json.load(sth))
with open(os.path.join(test_dir, 'si_bandstructure_line.json'),
'r') as bsh:
si_bs_line = BandStructureSymmLine.from_dict(json.load(bsh))
si_bs_line.structure = si_str
with open(os.path.join(test_dir, 'si_bandstructure_uniform.json'),
'r') as bsh:
si_bs_uniform = BandStructure.from_dict(json.load(bsh))
si_bs_uniform.structure = si_str
self.si_kpts = list(HighSymmKpath(si_str).kpath['kpoints'].values())
self.df = pd.DataFrame({
'bs_line': [si_bs_line],
'bs_uniform': [si_bs_uniform]
})
def _get_bs_dos(data):
data = data or {}
# this component can be loaded either from mpid or
# directly from BandStructureSymmLine or CompleteDos objects
# if mpid is supplied, this is preferred
mpid = data.get("mpid")
bandstructure_symm_line = data.get("bandstructure_symm_line")
density_of_states = data.get("density_of_states")
if not mpid and (bandstructure_symm_line is None
or density_of_states is None):
return None, None
if mpid:
with MPRester() as mpr:
try:
bandstructure_symm_line = mpr.get_bandstructure_by_material_id(
mpid)
except Exception as exc:
print(exc)
bandstructure_symm_line = None
try:
density_of_states = mpr.get_dos_by_material_id(mpid)
except Exception as exc:
print(exc)
density_of_states = None
else:
if bandstructure_symm_line and isinstance(bandstructure_symm_line,
dict):
bandstructure_symm_line = BandStructureSymmLine.from_dict(
bandstructure_symm_line)
if density_of_states and isinstance(density_of_states, dict):
density_of_states = CompleteDos.from_dict(density_of_states)
return bandstructure_symm_line, density_of_states
def build_bs(bs_dict, mat):
bs_dict["structure"] = mat["structure"]
# Add in High Symm K Path if not already there
if len(bs_dict.get("labels_dict", {})) == 0:
labels = get(mat, "inputs.nscf_line.kpoints.labels", None)
kpts = get(mat, "inputs.nscf_line.kpoints.kpoints", None)
if labels and kpts:
labels_dict = dict(zip(labels, kpts))
labels_dict.pop(None, None)
else:
struc = Structure.from_dict(bs_dict["structure"])
labels_dict = HighSymmKpath(struc)._kpath["kpoints"]
bs_dict["labels_dict"] = labels_dict
# This is somethign to do with BandStructureSymmLine's from dict being problematic
bs = BandStructureSymmLine.from_dict(bs_dict)
return bs
def setUp(self):
with open(os.path.join(test_dir, 'si_structure.json'),'r') as sth:
si_str = Structure.from_dict(json.load(sth))
with open(os.path.join(test_dir, 'si_bandstructure_line.json'),'r') as bsh:
si_bs_line = BandStructureSymmLine.from_dict(json.load(bsh))
si_bs_line.structure = si_str
with open(os.path.join(test_dir, 'si_bandstructure_uniform.json'),'r') as bsh:
si_bs_uniform = BandStructure.from_dict(json.load(bsh))
si_bs_uniform.structure = si_str
self.si_kpts = list(HighSymmKpath(si_str).kpath['kpoints'].values())
self.df = pd.DataFrame({'bs_line': [si_bs_line], 'bs_uniform': [si_bs_uniform]})
with open(os.path.join(test_dir, 'VBr2_971787_bandstructure.json'), 'r') as bsh:
vbr2_uniform = BandStructure.from_dict(json.load(bsh))
self.vbr2kpts = [k.frac_coords for k in vbr2_uniform.labels_dict.values()]
self.vbr2kpts = [[0.0, 0.0, 0.0], # \\Gamma
[0.2, 0.0, 0.0], # between \\Gamma and M
[0.5, 0.0, 0.0], # M
[0.5, 0.0, 0.5]] # L
self.df2 = pd.DataFrame({'bs_line': [vbr2_uniform]})
def get_line_mode_band_structure(
self,
line_density: int = 50,
kpath: Optional[Kpath] = None,
symprec: Optional[float] = defaults["symprec"],
return_other_properties: bool = False,
) -> Union[
BandStructureSymmLine,
Tuple[BandStructureSymmLine, Dict[Spin, Dict[str, np.ndarray]]],
]:
"""Gets the interpolated band structure along high symmetry directions.
Args:
line_density: The maximum number of k-points between each two
consecutive high-symmetry k-points
symprec: The symmetry tolerance used to determine the space group
and high-symmetry path.
return_other_properties: Whether to include the interpolated
other_properties data for each k-point along the band structure path.
Returns:
The line mode band structure.
"""
if not kpath:
kpath = PymatgenKpath(self.structure, symprec=symprec)
kpoints, labels = kpath.get_kpoints(line_density=line_density, cart_coords=True)
labels_dict = {
label: kpoint for kpoint, label in zip(kpoints, labels) if label != ""
}
rlat = self.structure.lattice.reciprocal_lattice
frac_kpoints = rlat.get_fractional_coords(kpoints)
energies = {}
other_properties = defaultdict(dict)
for spin in self.spins:
energies[spin] = self._interpolate_spin(
spin, frac_kpoints, self.bs_interpolator
)
if return_other_properties:
for prop, property_interpolator in self.property_interpolators.items():
other_properties[spin][prop] = self._interpolate_spin(
spin, frac_kpoints, property_interpolator
)
bs = BandStructureSymmLine(
kpoints,
energies,
rlat,
self.efermi,
labels_dict,
coords_are_cartesian=True,
structure=self.structure,
)
if return_other_properties:
return bs, other_properties
else:
return bs
def get_continuous_path(bandstructure):
"""
Obtain a continous version of an inputted path using graph theory.
This routine will attempt to add connections between nodes of
odd-degree to ensure a Eulerian path can be formed. Initial
k-path must be able to be converted to a connected graph. See
npj Comput Mater 6, 112 (2020). 10.1038/s41524-020-00383-7
for more details.
Args:
bandstructure (BandstructureSymmLine): BandstructureSymmLine object.
Returns:
bandstructure (BandstructureSymmLine): New BandstructureSymmLine object with continous path.
"""
G = nx.Graph()
labels = []
for point in bandstructure.kpoints:
if point.label is not None:
labels.append(point.label)
plot_axis = []
for i in range(int(len(labels) / 2)):
G.add_edges_from([(labels[2 * i], labels[(2 * i) + 1])])
plot_axis.append((labels[2 * i], labels[(2 * i) + 1]))
G_euler = nx.algorithms.euler.eulerize(G)
G_euler_circuit = nx.algorithms.euler.eulerian_circuit(G_euler)
distances_map = []
kpath_euler = []
for edge_euler in G_euler_circuit:
kpath_euler.append(edge_euler)
for edge_reg in plot_axis:
if edge_euler == edge_reg:
distances_map.append((plot_axis.index(edge_reg), False))
elif edge_euler[::-1] == edge_reg:
distances_map.append((plot_axis.index(edge_reg), True))
if bandstructure.is_spin_polarized:
spins = [Spin.up, Spin.down]
else:
spins = [Spin.up]
new_kpoints = []
new_bands = {
spin: [np.array([]) for _ in range(bandstructure.nb_bands)]
for spin in spins
}
new_projections = {
spin: [[] for _ in range(bandstructure.nb_bands)]
for spin in spins
}
for entry in distances_map:
if not entry[1]:
branch = bandstructure.branches[entry[0]]
start = branch["start_index"]
stop = branch["end_index"] + 1
step = 1
else:
branch = bandstructure.branches[entry[0]]
start = branch["end_index"]
stop = branch["start_index"] - 1
step = -1
# kpoints
new_kpoints += [
point.frac_coords
for point in bandstructure.kpoints[start:stop:step]
]
# eigenvals
for spin in spins:
for n, band in enumerate(bandstructure.bands[spin]):
new_bands[spin][n] = np.concatenate(
(new_bands[spin][n], band[start:stop:step]))
# projections
for spin in spins:
for n, band in enumerate(bandstructure.projections[spin]):
new_projections[spin][n] += band[start:stop:step].tolist()
for spin in spins:
new_projections[spin] = np.array(new_projections[spin])
new_labels_dict = {
label: point.frac_coords
for label, point in bandstructure.labels_dict.items()
}
new_bandstructure = BandStructureSymmLine(
kpoints=new_kpoints,
eigenvals=new_bands,
lattice=bandstructure.lattice_rec,
efermi=bandstructure.efermi,
labels_dict=new_labels_dict,
structure=bandstructure.structure,
projections=new_projections,
)
return new_bandstructure
def get_line_mode_band_structure(
self,
line_density: int = 50,
kpath: Optional[Kpath] = None,
energy_cutoff: Optional[float] = None,
scissor: Optional[float] = None,
bandgap: Optional[float] = None,
symprec: float = defaults["symprec"],
return_other_properties: bool = False,
) -> Union[BandStructureSymmLine, Tuple[BandStructureSymmLine, Dict[
Spin, Dict[str, np.ndarray]]], ]:
"""Gets the interpolated band structure along high symmetry directions.
Args:
line_density: The maximum number of k-points between each two
consecutive high-symmetry k-points
energy_cutoff: The energy cut-off to determine which bands are
included in the interpolation. If the energy of a band falls
within the cut-off at any k-point it will be included. For
metals the range is defined as the Fermi level ± energy_cutoff.
For gapped materials, the energy range is from the VBM -
energy_cutoff to the CBM + energy_cutoff.
scissor: The amount by which the band gap is scissored. Cannot
be used in conjunction with the ``bandgap`` option. Has no
effect for metallic systems.
bandgap: Automatically adjust the band gap to this value. Cannot
be used in conjunction with the ``scissor`` option. Has no
effect for metallic systems.
symprec: The symmetry tolerance used to determine the space group
and high-symmetry path.
return_other_properties: Whether to include the interpolated
other_properties data for each k-point along the band structure path.
Returns:
The line mode band structure.
"""
if not kpath:
kpath = PymatgenKpath(self._band_structure.structure,
symprec=symprec)
kpoints, labels = kpath.get_kpoints(line_density=line_density,
cart_coords=True)
labels_dict = {
label: kpoint
for kpoint, label in zip(kpoints, labels) if label != ""
}
energies = self.get_energies(
kpoints,
scissor=scissor,
bandgap=bandgap,
atomic_units=False,
energy_cutoff=energy_cutoff,
coords_are_cartesian=True,
return_other_properties=return_other_properties,
symprec=symprec,
)
if return_other_properties:
energies, other_properties = energies
bs = BandStructureSymmLine(
kpoints,
energies,
self._band_structure.structure.lattice,
self._band_structure.efermi,
labels_dict,
coords_are_cartesian=True,
)
if return_other_properties:
return bs, other_properties
else:
return bs
def process_item(self, mat):
"""
Process the tasks and materials into just a list of materials
Args:
mat (dict): material document
Returns:
(dict): electronic_structure document
"""
self.logger.info("Processing: {}".format(mat[self.materials.key]))
d = {self.electronic_structure.key: mat[
self.materials.key], "bandstructure": {}}
bs = None
dos = None
interpolated_dos = None
# Process the bandstructure for information
if "bs" in mat["bandstructure"]:
if "structure" not in mat["bandstructure"]["bs"]:
mat["bandstructure"]["bs"]["structure"] = mat["structure"]
if len(mat["bandstructure"]["bs"].get("labels_dict", {})) == 0:
struc = Structure.from_dict(mat["structure"])
kpath = HighSymmKpath(struc)._kpath["kpoints"]
mat["bandstructure"]["bs"]["labels_dict"] = kpath
# Somethign is wrong with the as_dict / from_dict encoding in the two band structure objects so have to use this hodge podge serialization
# TODO: Fix bandstructure objects in pymatgen
bs = BandStructureSymmLine.from_dict(
BandStructure.from_dict(mat["bandstructure"]["bs"]).as_dict())
d["bandstructure"]["band_gap"] = {"band_gap": bs.get_band_gap()["energy"],
"direct_gap": bs.get_direct_band_gap(),
"is_direct": bs.get_band_gap()["direct"],
"transition": bs.get_band_gap()["transition"]}
if self.small_plot:
d["bandstructure"]["plot_small"] = get_small_plot(bs)
if "dos" in mat["bandstructure"]:
dos = CompleteDos.from_dict(mat["bandstructure"]["dos"])
if self.interpolate_dos and "uniform_bs" in mat["bandstructure"]:
try:
interpolated_dos = self.get_interpolated_dos(mat)
except Exception:
self.logger.warning("Boltztrap interpolation failed for {}. Continuing with regular DOS".format(mat[self.materials.key]))
# Generate static images
if self.static_images:
try:
ylim = None
if bs:
plotter = WebBSPlotter(bs)
fig = plotter.get_plot()
ylim = fig.ylim() # Used by DOS plot
fig.close()
d["bandstructure"]["bs_plot"] = image_from_plotter(plotter)
if dos:
plotter = WebDosVertPlotter()
plotter.add_dos_dict(dos.get_element_dos())
if interpolated_dos:
plotter.add_dos("Total DOS", interpolated_dos)
d["bandstructure"]["dos_plot"] = image_from_plotter(plotter, ylim=ylim)
d["bandstructure"]["dos_plot"] = image_from_plotter(plotter, ylim=ylim)
except Exception:
self.logger.warning(
"Caught error in electronic structure plotting for {}: {}".format(mat[self.materials.key], traceback.format_exc()))
return None
return d
def bs_dos_traces(bandStructureSymmLine, densityOfStates):
if bandStructureSymmLine == "error" or densityOfStates == "error":
return "error"
if bandStructureSymmLine == None or densityOfStates == None:
raise PreventUpdate
# - BS Data
bstraces = []
bs_reg_plot = BSPlotter(BSML.from_dict(bandStructureSymmLine))
bs_data = bs_reg_plot.bs_plot_data()
# -- Strip latex math wrapping
str_replace = {
"$": "",
"\\mid": "|",
"\\Gamma": "Γ",
"\\Sigma": "Σ",
"_1": "₁",
"_2": "₂",
"_3": "₃",
"_4": "₄",
}
for entry_num in range(len(bs_data["ticks"]["label"])):
for key in str_replace.keys():
if key in bs_data["ticks"]["label"][entry_num]:
bs_data["ticks"]["label"][entry_num] = bs_data[
"ticks"]["label"][entry_num].replace(
key, str_replace[key])
for d in range(len(bs_data["distances"])):
for i in range(bs_reg_plot._nb_bands):
bstraces.append(
go.Scatter(
x=bs_data["distances"][d],
y=[
bs_data["energy"][d][str(Spin.up)][i][j]
for j in range(len(bs_data["distances"][d]))
],
mode="lines",
line=dict(color=("#666666"), width=2),
hoverinfo="skip",
showlegend=False,
))
if bs_reg_plot._bs.is_spin_polarized:
bstraces.append(
go.Scatter(
x=bs_data["distances"][d],
y=[
bs_data["energy"][d][str(Spin.down)][i][j]
for j in range(len(bs_data["distances"]
[d]))
],
mode="lines",
line=dict(color=("#666666"),
width=2,
dash="dash"),
hoverinfo="skip",
showlegend=False,
))
# -- DOS Data
dostraces = []
dos = CompleteDos.from_dict(densityOfStates)
if Spin.down in dos.densities:
# Add second spin data if available
trace_tdos = go.Scatter(
x=dos.densities[Spin.down],
y=dos.energies - dos.efermi,
mode="lines",
name="Total DOS (spin ↓)",
line=go.scatter.Line(color="#444444", dash="dash"),
fill="tozeroy",
)
dostraces.append(trace_tdos)
tdos_label = "Total DOS (spin ↑)"
else:
tdos_label = "Total DOS"
# Total DOS
trace_tdos = go.Scatter(
x=dos.densities[Spin.up],
y=dos.energies - dos.efermi,
mode="lines",
name=tdos_label,
line=go.scatter.Line(color="#444444"),
fill="tozeroy",
legendgroup="spinup",
)
dostraces.append(trace_tdos)
p_ele_dos = dos.get_element_dos()
# Projected DOS
count = 0
colors = [
"#1f77b4", # muted blue
"#ff7f0e", # safety orange
"#2ca02c", # cooked asparagus green
"#d62728", # brick red
"#9467bd", # muted purple
"#8c564b", # chestnut brown
"#e377c2", # raspberry yogurt pink
"#bcbd22", # curry yellow-green
"#17becf", # blue-teal
]
for ele in p_ele_dos.keys():
if bs_reg_plot._bs.is_spin_polarized:
trace = go.Scatter(
x=p_ele_dos[ele].densities[Spin.down],
y=dos.energies - dos.efermi,
mode="lines",
name=ele.symbol + " (spin ↓)",
line=dict(width=3, color=colors[count], dash="dash"),
)
dostraces.append(trace)
spin_up_label = ele.symbol + " (spin ↑)"
else:
spin_up_label = ele.symbol
trace = go.Scatter(
x=p_ele_dos[ele].densities[Spin.up],
y=dos.energies - dos.efermi,
mode="lines",
name=spin_up_label,
line=dict(width=3, color=colors[count]),
)
dostraces.append(trace)
count += 1
traces = [bstraces, dostraces, bs_data]
return traces
def setUp(self):
with open(os.path.join(test_dir, "Cu2O_361_bandstructure.json"),
"r", encoding='utf-8') as f:
d = json.load(f)
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotterProjected(self.bs)
def get_reconstructed_band_structure(list_bs, efermi=None):
"""Combine a list of band structures into a single band structure.
This is typically very useful when you split non self consistent
band structure runs in several independent jobs and want to merge back
the results.
This method will also ensure that any BandStructure objects will contain
branches.
Args:
list_bs (:obj:`list` of \
:obj:`~pymatgen.electronic_structure.bandstructure.BandStructure` \
or :obj:`~pymatgen.electronic_structure.bandstructure.BandStructureSymmLine`):
The band structures.
efermi (:obj:`float`, optional): The Fermi energy of the reconstructed
band structure. If `None`, an average of all the Fermi energies
across all band structures is used.
Returns:
:obj:`pymatgen.electronic_structure.bandstructure.BandStructure` or \
:obj:`pymatgen.electronic_structure.bandstructureBandStructureSymmLine`:
A band structure object. The type depends on the type of the band
structures in ``list_bs``.
"""
if efermi is None:
efermi = sum([b.efermi for b in list_bs]) / len(list_bs)
kpoints = []
labels_dict = {}
rec_lattice = list_bs[0].lattice_rec
nb_bands = min([list_bs[i].nb_bands for i in range(len(list_bs))])
kpoints = np.concatenate([[k.frac_coords for k in bs.kpoints]
for bs in list_bs])
dicts = [bs.labels_dict for bs in list_bs]
labels_dict = {k: v.frac_coords for d in dicts for k, v in d.items()}
# pymatgen band structure objects support branches. These are formed when
# two kpoints with the same label are next to each other. This bit of code
# will ensure that the band structure will contain branches, if it doesn't
# already.
dup_ids = []
for i, k in enumerate(kpoints):
dup_ids.append(i)
if (tuple(k) in tuple(map(tuple, labels_dict.values())) and i != 0
and i != len(kpoints) - 1
and (not np.array_equal(kpoints[i + 1], k)
or not np.array_equal(kpoints[i - 1], k))):
dup_ids.append(i)
kpoints = kpoints[dup_ids]
eigenvals = {}
eigenvals[Spin.up] = np.concatenate(
[bs.bands[Spin.up][:nb_bands] for bs in list_bs], axis=1)
eigenvals[Spin.up] = eigenvals[Spin.up][:, dup_ids]
if list_bs[0].is_spin_polarized:
eigenvals[Spin.down] = np.concatenate(
[bs.bands[Spin.down][:nb_bands] for bs in list_bs], axis=1)
eigenvals[Spin.down] = eigenvals[Spin.up][:, dup_ids]
projections = {}
if len(list_bs[0].projections) != 0:
projs = [bs.projections[Spin.up][:nb_bands][dup_ids] for bs in list_bs]
projections[Spin.up] = np.concatenate(projs, axis=1)[:, dup_ids]
if list_bs[0].is_spin_polarized:
projs = [
bs.projections[Spin.down][:nb_bands][dup_ids] for bs in list_bs
]
projections[Spin.down] = np.concatenate(projs, axis=1)[:, dup_ids]
if isinstance(list_bs[0], BandStructureSymmLine):
return BandStructureSymmLine(kpoints,
eigenvals,
rec_lattice,
efermi,
labels_dict,
structure=list_bs[0].structure,
projections=projections)
else:
return BandStructure(kpoints,
eigenvals,
rec_lattice,
efermi,
labels_dict,
structure=list_bs[0].structure,
projections=projections)
def setUp(self):
with open(os.path.join(test_dir, "CaO_2605_bandstructure.json"),
"rb") as f:
d = json.loads(f.read())
self.bs = BandStructureSymmLine.from_dict(d)
self.plotter = BSPlotter(self.bs)