def test_tricky_structure(self):
# for some reason this structure kills spglib1.9
# 1.7 can't find symmetry either, but at least doesn't kill python
s = Structure.from_file(os.path.join(test_dir, 'POSCAR.tricky_symmetry'))
sa = SpacegroupAnalyzer(s, 0.1)
sa.get_space_group_symbol()
sa.get_space_group_number()
sa.get_point_group_symbol()
sa.get_crystal_system()
sa.get_hall()
def symmetrize_slab(self, slab, tol=1e-3):
"""
This method checks whether or not the two surfaces of the slab are
equivalent. If the point group of the slab has an inversion symmetry (
ie. belong to one of the Laue groups), then it is assumed that the
surfaces should be equivalent. Otherwise, sites at the bottom of the
slab will be removed until the slab is symmetric. Note that this method
should only be limited to elemental structures as the removal of sites
can destroy the stoichiometry of the slab. For non-elemental
structures, use is_polar().
Arg:
slab (Structure): A single slab structure
tol (float): Tolerance for SpaceGroupanalyzer.
Returns:
Slab (structure): A symmetrized Slab object.
"""
laue = ["-1", "2/m", "mmm", "4/m", "4/mmm",
"-3", "-3m", "6/m", "6/mmm", "m-3", "m-3m"]
sg = SpacegroupAnalyzer(slab, symprec=tol)
pg = sg.get_point_group_symbol()
if str(pg) in laue:
return slab
else:
asym = True
while asym or (len(slab) < len(self.parent)):
# Keep removing sites from the bottom one by one until both
# surfaces are symmetric or the number of sites removed has
# exceeded 10 percent of the original slab
c_dir = [site[2] for i, site in enumerate(slab.frac_coords)]
slab.remove_sites([c_dir.index(min(c_dir))])
# Check if the altered surface is symmetric
sg = SpacegroupAnalyzer(slab, symprec=tol)
pg = sg.get_point_group_symbol()
if str(pg) in laue:
asym = False
if len(slab) < len(self.parent):
warnings.warn("Too many sites removed, please use a larger slab "
"size.")
return slab
def add_snl(self, snl, force_new=False, snlgroup_guess=None):
try:
self.lock_db()
snl_id = self._get_next_snl_id()
spstruc = snl.structure.copy()
spstruc.remove_oxidation_states()
sf = SpacegroupAnalyzer(spstruc, SPACEGROUP_TOLERANCE)
sf.get_space_group_operations()
sgnum = sf.get_space_group_number() if sf.get_space_group_number() \
else -1
sgsym = sf.get_space_group_symbol() if sf.get_space_group_symbol() \
else 'unknown'
sghall = sf.get_hall() if sf.get_hall() else 'unknown'
sgxtal = sf.get_crystal_system() if sf.get_crystal_system() \
else 'unknown'
sglatt = sf.get_lattice_type() if sf.get_lattice_type() else 'unknown'
sgpoint = sf.get_point_group_symbol()
mpsnl = MPStructureNL.from_snl(snl, snl_id, sgnum, sgsym, sghall,
sgxtal, sglatt, sgpoint)
snlgroup, add_new, spec_group = self.add_mpsnl(mpsnl, force_new, snlgroup_guess)
self.release_lock()
return mpsnl, snlgroup.snlgroup_id, spec_group
except:
self.release_lock()
traceback.print_exc()
raise ValueError("Error while adding SNL!")
def run_task(self, fw_spec):
additional_fields = self.get("additional_fields", {})
# pass the additional_fields first to avoid overriding BoltztrapAnalyzer items
d = additional_fields.copy()
btrap_dir = os.path.join(os.getcwd(), "boltztrap")
d["boltztrap_dir"] = btrap_dir
bta = BoltztrapAnalyzer.from_files(btrap_dir)
d.update(bta.as_dict())
d["scissor"] = bta.intrans["scissor"]
# trim the output
for x in ['cond', 'seebeck', 'kappa', 'hall', 'mu_steps', 'mu_doping', 'carrier_conc']:
del d[x]
if not self.get("hall_doping"):
del d["hall_doping"]
bandstructure_dir = os.getcwd()
d["bandstructure_dir"] = bandstructure_dir
# add the structure
v, o = get_vasprun_outcar(bandstructure_dir, parse_eigen=False, parse_dos=False)
structure = v.final_structure
d["structure"] = structure.as_dict()
d["formula_pretty"] = structure.composition.reduced_formula
d.update(get_meta_from_structure(structure))
# add the spacegroup
sg = SpacegroupAnalyzer(Structure.from_dict(d["structure"]), 0.1)
d["spacegroup"] = {"symbol": sg.get_space_group_symbol(),
"number": sg.get_space_group_number(),
"point_group": sg.get_point_group_symbol(),
"source": "spglib",
"crystal_system": sg.get_crystal_system(),
"hall": sg.get_hall()}
d["created_at"] = datetime.utcnow()
db_file = env_chk(self.get('db_file'), fw_spec)
if not db_file:
del d["dos"]
with open(os.path.join(btrap_dir, "boltztrap.json"), "w") as f:
f.write(json.dumps(d, default=DATETIME_HANDLER))
else:
mmdb = VaspCalcDb.from_db_file(db_file, admin=True)
# dos gets inserted into GridFS
dos = json.dumps(d["dos"], cls=MontyEncoder)
fsid, compression = mmdb.insert_gridfs(dos, collection="dos_boltztrap_fs",
compress=True)
d["dos_boltztrap_fs_id"] = fsid
del d["dos"]
mmdb.db.boltztrap.insert(d)
def is_symmetric(self, symprec=0.1):
"""
Checks if slab is symmetric, i.e., contains inversion symmetry.
Args:
symprec (float): Symmetry precision used for SpaceGroup analyzer.
Returns:
(bool) Whether slab contains inversion symmetry.
"""
laue = ["-1", "2/m", "mmm", "4/m", "4/mmm",
"-3", "-3m", "6/m", "6/mmm", "m-3", "m-3m"]
sg = SpacegroupAnalyzer(self, symprec=symprec)
pg = sg.get_point_group_symbol()
return str(pg) in laue
def test_symmetrization(self):
# Restricted to elemental materials due to the risk of
# broken stoichiometry. For compound materials, use is_polar()
# Get all slabs for P6/mmm Ti and Fm-3m Ag up to index of 2
all_Ti_slabs = generate_all_slabs(self.ti, 2, 10, 10, bonds=None,
tol=1e-3, max_broken_bonds=0,
lll_reduce=False, center_slab=False,
primitive=True, max_normal_search=2,
symmetrize=True)
all_Ag_fcc_slabs = generate_all_slabs(self.agfcc, 2, 10, 10, bonds=None,
tol=1e-3, max_broken_bonds=0,
lll_reduce=False, center_slab=False,
primitive=True, max_normal_search=2,
symmetrize=True)
all_slabs = [all_Ti_slabs, all_Ag_fcc_slabs]
for i, slabs in enumerate(all_slabs):
assymetric_count = 0
symmetric_count = 0
for i, slab in enumerate(slabs):
sg = SpacegroupAnalyzer(slab)
pg = sg.get_point_group_symbol()
# Check if a slab is symmetric
if str(pg) not in self.laue_groups:
assymetric_count += 1
else:
symmetric_count += 1
# Check if slabs are all symmetric
self.assertEqual(assymetric_count, 0)
self.assertEqual(symmetric_count, len(slabs))
def set_output_data(self, d_calc, d):
"""
set the 'output' key
"""
d["output"] = {
"structure": d_calc["output"]["structure"],
"density": d_calc.pop("density"),
"energy": d_calc["output"]["energy"],
"energy_per_atom": d_calc["output"]["energy_per_atom"]}
d["output"].update(self.get_basic_processed_data(d))
sg = SpacegroupAnalyzer(Structure.from_dict(d_calc["output"]["structure"]), 0.1)
if not sg.get_symmetry_dataset():
sg = SpacegroupAnalyzer(Structure.from_dict(d_calc["output"]["structure"]), 1e-3, 1)
d["output"]["spacegroup"] = {
"source": "spglib",
"symbol": sg.get_space_group_symbol(),
"number": sg.get_space_group_number(),
"point_group": sg.get_point_group_symbol(),
"crystal_system": sg.get_crystal_system(),
"hall": sg.get_hall()}
if d["input"]["parameters"].get("LEPSILON"):
for k in ['epsilon_static', 'epsilon_static_wolfe', 'epsilon_ionic']:
d["output"][k] = d_calc["output"][k]
def generate_doc(self, dir_name, vasprun_files):
"""
Process aflow style runs, where each run is actually a combination of
two vasp runs.
"""
try:
fullpath = os.path.abspath(dir_name)
#Defensively copy the additional fields first. This is a MUST.
#Otherwise, parallel updates will see the same object and inserts
#will be overridden!!
d = {k: v for k, v in self.additional_fields.items()}
d["dir_name"] = fullpath
d["schema_version"] = VaspToDbTaskDrone.__version__
d["calculations"] = [
self.process_vasprun(dir_name, taskname, filename)
for taskname, filename in vasprun_files.items()]
d1 = d["calculations"][0]
d2 = d["calculations"][-1]
#Now map some useful info to the root level.
for root_key in ["completed_at", "nsites", "unit_cell_formula",
"reduced_cell_formula", "pretty_formula",
"elements", "nelements", "cif", "density",
"is_hubbard", "hubbards", "run_type"]:
d[root_key] = d2[root_key]
d["chemsys"] = "-".join(sorted(d2["elements"]))
#store any overrides to the exchange correlation functional
xc = d2["input"]["incar"].get("GGA")
if xc:
xc = xc.upper()
d["input"] = {"crystal": d1["input"]["crystal"],
"is_lasph": d2["input"]["incar"].get("LASPH", False),
"potcar_spec": d1["input"].get("potcar_spec"),
"xc_override": xc}
vals = sorted(d2["reduced_cell_formula"].values())
d["anonymous_formula"] = {string.ascii_uppercase[i]: float(vals[i])
for i in range(len(vals))}
d["output"] = {
"crystal": d2["output"]["crystal"],
"final_energy": d2["output"]["final_energy"],
"final_energy_per_atom": d2["output"]["final_energy_per_atom"]}
d["name"] = "aflow"
p = d2["input"]["potcar_type"][0].split("_")
pot_type = p[0]
functional = "lda" if len(pot_type) == 1 else "_".join(p[1:])
d["pseudo_potential"] = {"functional": functional.lower(),
"pot_type": pot_type.lower(),
"labels": d2["input"]["potcar"]}
if len(d["calculations"]) == len(self.runs) or \
list(vasprun_files.keys())[0] != "relax1":
d["state"] = "successful" if d2["has_vasp_completed"] \
else "unsuccessful"
else:
d["state"] = "stopped"
d["analysis"] = get_basic_analysis_and_error_checks(d)
sg = SpacegroupAnalyzer(Structure.from_dict(d["output"]["crystal"]),
0.1)
d["spacegroup"] = {"symbol": sg.get_space_group_symbol(),
"number": sg.get_space_group_number(),
"point_group": sg.get_point_group_symbol(),
"source": "spglib",
"crystal_system": sg.get_crystal_system(),
"hall": sg.get_hall()}
d["last_updated"] = datetime.datetime.today()
return d
except Exception as ex:
import traceback
print(traceback.format_exc())
logger.error("Error in " + os.path.abspath(dir_name) +
".\n" + traceback.format_exc())
return None
def set_material_data_from_structure(self, structure, space_group=True, symprec=1e-3, angle_tolerance=5):
"""
Sets the fields of the Document using a Structure and Spglib to determine the space group properties
Args:
structure: A |Structure|
space_group: if True sets the spacegroup fields using spglib_.
symprec (float): Tolerance for symmetry finding.
angle_tolerance (float): Angle tolerance for symmetry finding.
"""
comp = structure.composition
el_amt = structure.composition.get_el_amt_dict()
self.unit_cell_formula = comp.as_dict()
self.reduced_cell_formula = comp.to_reduced_dict
self.elements = list(el_amt.keys())
self.nelements = len(el_amt)
self.pretty_formula = comp.reduced_formula
self.anonymous_formula = comp.anonymized_formula
self.nsites = comp.num_atoms
self.chemsys = "-".join(sorted(el_amt.keys()))
if space_group:
sym = SpacegroupAnalyzer(structure, symprec=symprec, angle_tolerance=angle_tolerance)
self.spacegroup = SpaceGroupDocument(crystal_system=sym.get_crystal_system(), hall=sym.get_hall(),
number=sym.get_space_group_number(), point_group=sym.get_point_group_symbol(),
symbol=sym.get_space_group_symbol(), source="spglib")
class SpacegroupAnalyzerTest(PymatgenTest):
def setUp(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR'))
self.structure = p.structure
self.sg = SpacegroupAnalyzer(self.structure, 0.001)
self.disordered_structure = self.get_structure('Li10GeP2S12')
self.disordered_sg = SpacegroupAnalyzer(self.disordered_structure, 0.001)
s = p.structure.copy()
site = s[0]
del s[0]
s.append(site.species_and_occu, site.frac_coords)
self.sg3 = SpacegroupAnalyzer(s, 0.001)
graphite = self.get_structure('Graphite')
graphite.add_site_property("magmom", [0.1] * len(graphite))
self.sg4 = SpacegroupAnalyzer(graphite, 0.001)
self.structure4 = graphite
def test_primitive(self):
s = Structure.from_spacegroup("Fm-3m", np.eye(3) * 3, ["Cu"],
[[0, 0, 0]])
a = SpacegroupAnalyzer(s)
self.assertEqual(len(s), 4)
self.assertEqual(len(a.find_primitive()), 1)
def test_magnetic(self):
lfp = PymatgenTest.get_structure("LiFePO4")
sg = SpacegroupAnalyzer(lfp, 0.1)
self.assertEqual(sg.get_space_group_symbol(), "Pnma")
magmoms = [0] * len(lfp)
magmoms[4] = 1
magmoms[5] = -1
magmoms[6] = 1
magmoms[7] = -1
lfp.add_site_property("magmom", magmoms)
sg = SpacegroupAnalyzer(lfp, 0.1)
self.assertEqual(sg.get_space_group_symbol(), "Pnma")
def test_get_space_symbol(self):
self.assertEqual(self.sg.get_space_group_symbol(), "Pnma")
self.assertEqual(self.disordered_sg.get_space_group_symbol(),
"P4_2/nmc")
self.assertEqual(self.sg3.get_space_group_symbol(), "Pnma")
self.assertEqual(self.sg4.get_space_group_symbol(), "P6_3/mmc")
def test_get_space_number(self):
self.assertEqual(self.sg.get_space_group_number(), 62)
self.assertEqual(self.disordered_sg.get_space_group_number(), 137)
self.assertEqual(self.sg4.get_space_group_number(), 194)
def test_get_hall(self):
self.assertEqual(self.sg.get_hall(), '-P 2ac 2n')
self.assertEqual(self.disordered_sg.get_hall(), 'P 4n 2n -1n')
def test_get_pointgroup(self):
self.assertEqual(self.sg.get_point_group_symbol(), 'mmm')
self.assertEqual(self.disordered_sg.get_point_group_symbol(), '4/mmm')
def test_get_symmetry_dataset(self):
ds = self.sg.get_symmetry_dataset()
self.assertEqual(ds['international'], 'Pnma')
def test_get_crystal_system(self):
crystal_system = self.sg.get_crystal_system()
self.assertEqual('orthorhombic', crystal_system)
self.assertEqual('tetragonal', self.disordered_sg.get_crystal_system())
def test_get_symmetry_operations(self):
for sg, structure in [(self.sg, self.structure),
(self.sg4, self.structure4)]:
pgops = sg.get_point_group_operations()
fracsymmops = sg.get_symmetry_operations()
symmops = sg.get_symmetry_operations(True)
latt = structure.lattice
for fop, op, pgop in zip(fracsymmops, symmops, pgops):
# translation vector values should all be 0 or 0.5
t = fop.translation_vector * 2
self.assertArrayAlmostEqual(t - np.round(t), 0)
self.assertArrayAlmostEqual(fop.rotation_matrix,
pgop.rotation_matrix)
for site in structure:
newfrac = fop.operate(site.frac_coords)
newcart = op.operate(site.coords)
self.assertTrue(np.allclose(latt.get_fractional_coords(newcart),
newfrac))
found = False
newsite = PeriodicSite(site.species_and_occu, newcart, latt,
coords_are_cartesian=True)
for testsite in structure:
if newsite.is_periodic_image(testsite, 1e-3):
found = True
break
self.assertTrue(found)
# Make sure this works for any position, not just the atomic
# ones.
random_fcoord = np.random.uniform(size=(3))
random_ccoord = latt.get_cartesian_coords(random_fcoord)
newfrac = fop.operate(random_fcoord)
newcart = op.operate(random_ccoord)
self.assertTrue(np.allclose(latt.get_fractional_coords(newcart),
newfrac))
def test_get_refined_structure(self):
for a in self.sg.get_refined_structure().lattice.angles:
self.assertEqual(a, 90)
refined = self.disordered_sg.get_refined_structure()
for a in refined.lattice.angles:
self.assertEqual(a, 90)
self.assertEqual(refined.lattice.a, refined.lattice.b)
s = self.get_structure('Li2O')
sg = SpacegroupAnalyzer(s, 0.001)
self.assertEqual(sg.get_refined_structure().num_sites, 4 * s.num_sites)
def test_get_symmetrized_structure(self):
symm_struct = self.sg.get_symmetrized_structure()
for a in symm_struct.lattice.angles:
self.assertEqual(a, 90)
self.assertEqual(len(symm_struct.equivalent_sites), 5)
symm_struct = self.disordered_sg.get_symmetrized_structure()
self.assertEqual(len(symm_struct.equivalent_sites), 8)
self.assertEqual([len(i) for i in symm_struct.equivalent_sites],
[16,4,8,4,2,8,8,8])
s1 = symm_struct.equivalent_sites[1][1]
s2 = symm_struct[symm_struct.equivalent_indices[1][1]]
self.assertEqual(s1, s2)
self.assertEqual(self.sg4.get_symmetrized_structure()[0].magmom, 0.1)
self.assertEqual(symm_struct.wyckoff_symbols[0], '16h')
# self.assertEqual(symm_struct[0].wyckoff, "16h")
def test_find_primitive(self):
"""
F m -3 m Li2O testing of converting to primitive cell
"""
parser = CifParser(os.path.join(test_dir, 'Li2O.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure)
primitive_structure = s.find_primitive()
self.assertEqual(primitive_structure.formula, "Li2 O1")
# This isn't what is expected. All the angles should be 60
self.assertAlmostEqual(primitive_structure.lattice.alpha, 60)
self.assertAlmostEqual(primitive_structure.lattice.beta, 60)
self.assertAlmostEqual(primitive_structure.lattice.gamma, 60)
self.assertAlmostEqual(primitive_structure.lattice.volume,
structure.lattice.volume / 4.0)
def test_get_ir_reciprocal_mesh(self):
grid = self.sg.get_ir_reciprocal_mesh()
self.assertEqual(len(grid), 216)
self.assertAlmostEqual(grid[1][0][0], 0.1)
self.assertAlmostEqual(grid[1][0][1], 0.0)
self.assertAlmostEqual(grid[1][0][2], 0.0)
self.assertAlmostEqual(grid[1][1], 2)
def test_get_conventional_standard_structure(self):
parser = CifParser(os.path.join(test_dir, 'bcc_1927.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 9.1980270633769461)
self.assertAlmostEqual(conv.lattice.b, 9.1980270633769461)
self.assertAlmostEqual(conv.lattice.c, 9.1980270633769461)
parser = CifParser(os.path.join(test_dir, 'btet_1915.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 5.0615106678044235)
self.assertAlmostEqual(conv.lattice.b, 5.0615106678044235)
self.assertAlmostEqual(conv.lattice.c, 4.2327080177761687)
parser = CifParser(os.path.join(test_dir, 'orci_1010.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 2.9542233922299999)
self.assertAlmostEqual(conv.lattice.b, 4.6330325651443296)
self.assertAlmostEqual(conv.lattice.c, 5.373703587040775)
parser = CifParser(os.path.join(test_dir, 'orcc_1003.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 4.1430033493799998)
self.assertAlmostEqual(conv.lattice.b, 31.437979757624728)
self.assertAlmostEqual(conv.lattice.c, 3.99648651)
parser = CifParser(os.path.join(test_dir, 'monoc_1028.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 117.53832420192903)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 14.033435583000625)
self.assertAlmostEqual(conv.lattice.b, 3.96052850731)
self.assertAlmostEqual(conv.lattice.c, 6.8743926325200002)
parser = CifParser(os.path.join(test_dir, 'hex_1170.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 120)
self.assertAlmostEqual(conv.lattice.a, 3.699919902005897)
self.assertAlmostEqual(conv.lattice.b, 3.699919902005897)
self.assertAlmostEqual(conv.lattice.c, 6.9779585500000003)
def test_get_primitive_standard_structure(self):
parser = CifParser(os.path.join(test_dir, 'bcc_1927.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.beta, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.gamma, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.a, 7.9657251015812145)
self.assertAlmostEqual(prim.lattice.b, 7.9657251015812145)
self.assertAlmostEqual(prim.lattice.c, 7.9657251015812145)
parser = CifParser(os.path.join(test_dir, 'btet_1915.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 105.015053349)
self.assertAlmostEqual(prim.lattice.beta, 105.015053349)
self.assertAlmostEqual(prim.lattice.gamma, 118.80658411899999)
self.assertAlmostEqual(prim.lattice.a, 4.1579321075608791)
self.assertAlmostEqual(prim.lattice.b, 4.1579321075608791)
self.assertAlmostEqual(prim.lattice.c, 4.1579321075608791)
parser = CifParser(os.path.join(test_dir, 'orci_1010.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 134.78923546600001)
self.assertAlmostEqual(prim.lattice.beta, 105.856239333)
self.assertAlmostEqual(prim.lattice.gamma, 91.276341676000001)
self.assertAlmostEqual(prim.lattice.a, 3.8428217771014852)
self.assertAlmostEqual(prim.lattice.b, 3.8428217771014852)
self.assertAlmostEqual(prim.lattice.c, 3.8428217771014852)
parser = CifParser(os.path.join(test_dir, 'orcc_1003.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 90)
self.assertAlmostEqual(prim.lattice.beta, 90)
self.assertAlmostEqual(prim.lattice.gamma, 164.985257335)
self.assertAlmostEqual(prim.lattice.a, 15.854897098324196)
self.assertAlmostEqual(prim.lattice.b, 15.854897098324196)
self.assertAlmostEqual(prim.lattice.c, 3.99648651)
parser = CifParser(os.path.join(test_dir, 'monoc_1028.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 63.579155761999999)
self.assertAlmostEqual(prim.lattice.beta, 116.42084423747779)
self.assertAlmostEqual(prim.lattice.gamma, 148.47965136208569)
self.assertAlmostEqual(prim.lattice.a, 7.2908007159612325)
self.assertAlmostEqual(prim.lattice.b, 7.2908007159612325)
self.assertAlmostEqual(prim.lattice.c, 6.8743926325200002)
parser = CifParser(os.path.join(test_dir, 'hex_1170.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 90)
self.assertAlmostEqual(prim.lattice.beta, 90)
self.assertAlmostEqual(prim.lattice.gamma, 120)
self.assertAlmostEqual(prim.lattice.a, 3.699919902005897)
self.assertAlmostEqual(prim.lattice.b, 3.699919902005897)
self.assertAlmostEqual(prim.lattice.c, 6.9779585500000003)
parser = CifParser(os.path.join(test_dir, 'rhomb_3478_conv.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.beta, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.gamma, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.a, 5.9352627428399982)
self.assertAlmostEqual(prim.lattice.b, 5.9352627428399982)
self.assertAlmostEqual(prim.lattice.c, 5.9352627428399982)
class SpacegroupAnalyzerTest(PymatgenTest):
def setUp(self):
p = Poscar.from_file(os.path.join(test_dir, 'POSCAR'))
self.structure = p.structure
self.sg = SpacegroupAnalyzer(self.structure, 0.001)
self.disordered_structure = self.get_structure('Li10GeP2S12')
self.disordered_sg = SpacegroupAnalyzer(self.disordered_structure,
0.001)
s = p.structure.copy()
site = s[0]
del s[0]
s.append(site.species_and_occu, site.frac_coords)
self.sg3 = SpacegroupAnalyzer(s, 0.001)
graphite = self.get_structure('Graphite')
graphite.add_site_property("magmom", [0.1] * len(graphite))
self.sg4 = SpacegroupAnalyzer(graphite, 0.001)
self.structure4 = graphite
def test_primitive(self):
s = Structure.from_spacegroup("Fm-3m",
np.eye(3) * 3, ["Cu"], [[0, 0, 0]])
a = SpacegroupAnalyzer(s)
self.assertEqual(len(s), 4)
self.assertEqual(len(a.find_primitive()), 1)
def test_magnetic(self):
lfp = PymatgenTest.get_structure("LiFePO4")
sg = SpacegroupAnalyzer(lfp, 0.1)
self.assertEqual(sg.get_space_group_symbol(), "Pnma")
magmoms = [0] * len(lfp)
magmoms[4] = 1
magmoms[5] = -1
magmoms[6] = 1
magmoms[7] = -1
lfp.add_site_property("magmom", magmoms)
sg = SpacegroupAnalyzer(lfp, 0.1)
self.assertEqual(sg.get_space_group_symbol(), "Pnma")
def test_get_space_symbol(self):
self.assertEqual(self.sg.get_space_group_symbol(), "Pnma")
self.assertEqual(self.disordered_sg.get_space_group_symbol(),
"P4_2/nmc")
self.assertEqual(self.sg3.get_space_group_symbol(), "Pnma")
self.assertEqual(self.sg4.get_space_group_symbol(), "P6_3/mmc")
def test_get_space_number(self):
self.assertEqual(self.sg.get_space_group_number(), 62)
self.assertEqual(self.disordered_sg.get_space_group_number(), 137)
self.assertEqual(self.sg4.get_space_group_number(), 194)
def test_get_hall(self):
self.assertEqual(self.sg.get_hall(), '-P 2ac 2n')
self.assertEqual(self.disordered_sg.get_hall(), 'P 4n 2n -1n')
def test_get_pointgroup(self):
self.assertEqual(self.sg.get_point_group_symbol(), 'mmm')
self.assertEqual(self.disordered_sg.get_point_group_symbol(), '4/mmm')
def test_get_symmetry_dataset(self):
ds = self.sg.get_symmetry_dataset()
self.assertEqual(ds['international'], 'Pnma')
def test_get_crystal_system(self):
crystal_system = self.sg.get_crystal_system()
self.assertEqual('orthorhombic', crystal_system)
self.assertEqual('tetragonal', self.disordered_sg.get_crystal_system())
def test_get_symmetry_operations(self):
for sg, structure in [(self.sg, self.structure),
(self.sg4, self.structure4)]:
pgops = sg.get_point_group_operations()
fracsymmops = sg.get_symmetry_operations()
symmops = sg.get_symmetry_operations(True)
latt = structure.lattice
for fop, op, pgop in zip(fracsymmops, symmops, pgops):
# translation vector values should all be 0 or 0.5
t = fop.translation_vector * 2
self.assertArrayAlmostEqual(t - np.round(t), 0)
self.assertArrayAlmostEqual(fop.rotation_matrix,
pgop.rotation_matrix)
for site in structure:
newfrac = fop.operate(site.frac_coords)
newcart = op.operate(site.coords)
self.assertTrue(
np.allclose(latt.get_fractional_coords(newcart),
newfrac))
found = False
newsite = PeriodicSite(site.species_and_occu,
newcart,
latt,
coords_are_cartesian=True)
for testsite in structure:
if newsite.is_periodic_image(testsite, 1e-3):
found = True
break
self.assertTrue(found)
# Make sure this works for any position, not just the atomic
# ones.
random_fcoord = np.random.uniform(size=(3))
random_ccoord = latt.get_cartesian_coords(random_fcoord)
newfrac = fop.operate(random_fcoord)
newcart = op.operate(random_ccoord)
self.assertTrue(
np.allclose(latt.get_fractional_coords(newcart), newfrac))
def test_get_refined_structure(self):
for a in self.sg.get_refined_structure().lattice.angles:
self.assertEqual(a, 90)
refined = self.disordered_sg.get_refined_structure()
for a in refined.lattice.angles:
self.assertEqual(a, 90)
self.assertEqual(refined.lattice.a, refined.lattice.b)
s = self.get_structure('Li2O')
sg = SpacegroupAnalyzer(s, 0.001)
self.assertEqual(sg.get_refined_structure().num_sites, 4 * s.num_sites)
def test_get_symmetrized_structure(self):
symm_struct = self.sg.get_symmetrized_structure()
for a in symm_struct.lattice.angles:
self.assertEqual(a, 90)
self.assertEqual(len(symm_struct.equivalent_sites), 5)
symm_struct = self.disordered_sg.get_symmetrized_structure()
self.assertEqual(len(symm_struct.equivalent_sites), 8)
self.assertEqual([len(i) for i in symm_struct.equivalent_sites],
[16, 4, 8, 4, 2, 8, 8, 8])
s1 = symm_struct.equivalent_sites[1][1]
s2 = symm_struct[symm_struct.equivalent_indices[1][1]]
self.assertEqual(s1, s2)
self.assertEqual(self.sg4.get_symmetrized_structure()[0].magmom, 0.1)
def test_find_primitive(self):
"""
F m -3 m Li2O testing of converting to primitive cell
"""
parser = CifParser(os.path.join(test_dir, 'Li2O.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure)
primitive_structure = s.find_primitive()
self.assertEqual(primitive_structure.formula, "Li2 O1")
# This isn't what is expected. All the angles should be 60
self.assertAlmostEqual(primitive_structure.lattice.alpha, 60)
self.assertAlmostEqual(primitive_structure.lattice.beta, 60)
self.assertAlmostEqual(primitive_structure.lattice.gamma, 60)
self.assertAlmostEqual(primitive_structure.lattice.volume,
structure.lattice.volume / 4.0)
def test_get_ir_reciprocal_mesh(self):
grid = self.sg.get_ir_reciprocal_mesh()
self.assertEqual(len(grid), 216)
self.assertAlmostEqual(grid[1][0][0], 0.1)
self.assertAlmostEqual(grid[1][0][1], 0.0)
self.assertAlmostEqual(grid[1][0][2], 0.0)
self.assertAlmostEqual(grid[1][1], 2)
def test_get_conventional_standard_structure(self):
parser = CifParser(os.path.join(test_dir, 'bcc_1927.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 9.1980270633769461)
self.assertAlmostEqual(conv.lattice.b, 9.1980270633769461)
self.assertAlmostEqual(conv.lattice.c, 9.1980270633769461)
parser = CifParser(os.path.join(test_dir, 'btet_1915.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 5.0615106678044235)
self.assertAlmostEqual(conv.lattice.b, 5.0615106678044235)
self.assertAlmostEqual(conv.lattice.c, 4.2327080177761687)
parser = CifParser(os.path.join(test_dir, 'orci_1010.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 2.9542233922299999)
self.assertAlmostEqual(conv.lattice.b, 4.6330325651443296)
self.assertAlmostEqual(conv.lattice.c, 5.373703587040775)
parser = CifParser(os.path.join(test_dir, 'orcc_1003.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 4.1430033493799998)
self.assertAlmostEqual(conv.lattice.b, 31.437979757624728)
self.assertAlmostEqual(conv.lattice.c, 3.99648651)
parser = CifParser(os.path.join(test_dir, 'monoc_1028.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 117.53832420192903)
self.assertAlmostEqual(conv.lattice.gamma, 90)
self.assertAlmostEqual(conv.lattice.a, 14.033435583000625)
self.assertAlmostEqual(conv.lattice.b, 3.96052850731)
self.assertAlmostEqual(conv.lattice.c, 6.8743926325200002)
parser = CifParser(os.path.join(test_dir, 'hex_1170.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
conv = s.get_conventional_standard_structure()
self.assertAlmostEqual(conv.lattice.alpha, 90)
self.assertAlmostEqual(conv.lattice.beta, 90)
self.assertAlmostEqual(conv.lattice.gamma, 120)
self.assertAlmostEqual(conv.lattice.a, 3.699919902005897)
self.assertAlmostEqual(conv.lattice.b, 3.699919902005897)
self.assertAlmostEqual(conv.lattice.c, 6.9779585500000003)
def test_get_primitive_standard_structure(self):
parser = CifParser(os.path.join(test_dir, 'bcc_1927.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.beta, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.gamma, 109.47122063400001)
self.assertAlmostEqual(prim.lattice.a, 7.9657251015812145)
self.assertAlmostEqual(prim.lattice.b, 7.9657251015812145)
self.assertAlmostEqual(prim.lattice.c, 7.9657251015812145)
parser = CifParser(os.path.join(test_dir, 'btet_1915.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 105.015053349)
self.assertAlmostEqual(prim.lattice.beta, 105.015053349)
self.assertAlmostEqual(prim.lattice.gamma, 118.80658411899999)
self.assertAlmostEqual(prim.lattice.a, 4.1579321075608791)
self.assertAlmostEqual(prim.lattice.b, 4.1579321075608791)
self.assertAlmostEqual(prim.lattice.c, 4.1579321075608791)
parser = CifParser(os.path.join(test_dir, 'orci_1010.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 134.78923546600001)
self.assertAlmostEqual(prim.lattice.beta, 105.856239333)
self.assertAlmostEqual(prim.lattice.gamma, 91.276341676000001)
self.assertAlmostEqual(prim.lattice.a, 3.8428217771014852)
self.assertAlmostEqual(prim.lattice.b, 3.8428217771014852)
self.assertAlmostEqual(prim.lattice.c, 3.8428217771014852)
parser = CifParser(os.path.join(test_dir, 'orcc_1003.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 90)
self.assertAlmostEqual(prim.lattice.beta, 90)
self.assertAlmostEqual(prim.lattice.gamma, 164.985257335)
self.assertAlmostEqual(prim.lattice.a, 15.854897098324196)
self.assertAlmostEqual(prim.lattice.b, 15.854897098324196)
self.assertAlmostEqual(prim.lattice.c, 3.99648651)
parser = CifParser(os.path.join(test_dir, 'monoc_1028.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 63.579155761999999)
self.assertAlmostEqual(prim.lattice.beta, 116.42084423747779)
self.assertAlmostEqual(prim.lattice.gamma, 148.47965136208569)
self.assertAlmostEqual(prim.lattice.a, 7.2908007159612325)
self.assertAlmostEqual(prim.lattice.b, 7.2908007159612325)
self.assertAlmostEqual(prim.lattice.c, 6.8743926325200002)
parser = CifParser(os.path.join(test_dir, 'hex_1170.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 90)
self.assertAlmostEqual(prim.lattice.beta, 90)
self.assertAlmostEqual(prim.lattice.gamma, 120)
self.assertAlmostEqual(prim.lattice.a, 3.699919902005897)
self.assertAlmostEqual(prim.lattice.b, 3.699919902005897)
self.assertAlmostEqual(prim.lattice.c, 6.9779585500000003)
parser = CifParser(os.path.join(test_dir, 'rhomb_3478_conv.cif'))
structure = parser.get_structures(False)[0]
s = SpacegroupAnalyzer(structure, symprec=1e-2)
prim = s.get_primitive_standard_structure()
self.assertAlmostEqual(prim.lattice.alpha, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.beta, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.gamma, 28.049186140546812)
self.assertAlmostEqual(prim.lattice.a, 5.9352627428399982)
self.assertAlmostEqual(prim.lattice.b, 5.9352627428399982)
self.assertAlmostEqual(prim.lattice.c, 5.9352627428399982)
def generate_doc(self, dir_name, vasprun_files, outcar_files):
"""
Adapted from matgendb.creator.generate_doc
"""
try:
# basic properties, incl. calcs_reversed and run_stats
fullpath = os.path.abspath(dir_name)
d = jsanitize(self.additional_fields, strict=True)
d["schema"] = {"code": "atomate", "version": VaspDrone.__version__}
d["dir_name"] = fullpath
d["calcs_reversed"] = [
self.process_vasprun(dir_name, taskname, filename)
for taskname, filename in vasprun_files.items()
]
outcar_data = [
Outcar(os.path.join(dir_name, filename)).as_dict()
for taskname, filename in outcar_files.items()
]
run_stats = {}
for i, d_calc in enumerate(d["calcs_reversed"]):
run_stats[d_calc["task"]["name"]] = outcar_data[i].pop(
"run_stats")
if d_calc.get("output"):
d_calc["output"].update({"outcar": outcar_data[i]})
else:
d_calc["output"] = {"outcar": outcar_data[i]}
try:
overall_run_stats = {}
for key in [
"Total CPU time used (sec)", "User time (sec)",
"System time (sec)", "Elapsed time (sec)"
]:
overall_run_stats[key] = sum(
[v[key] for v in run_stats.values()])
run_stats["overall"] = overall_run_stats
except:
logger.error("Bad run stats for {}.".format(fullpath))
d["run_stats"] = run_stats
# reverse the calculations data order so newest calc is first
d["calcs_reversed"].reverse()
# set root formula/composition keys based on initial and final calcs
d_calc_init = d["calcs_reversed"][-1]
d_calc_final = d["calcs_reversed"][0]
d["chemsys"] = "-".join(sorted(d_calc_final["elements"]))
comp = Composition(d_calc_final["composition_unit_cell"])
d["formula_anonymous"] = comp.anonymized_formula
d["formula_reduced_abc"] = comp.reduced_composition.alphabetical_formula
for root_key in [
"completed_at", "nsites", "composition_unit_cell",
"composition_reduced", "formula_pretty", "elements",
"nelements"
]:
d[root_key] = d_calc_final[root_key]
# store the input key based on initial calc
# store any overrides to the exchange correlation functional
xc = d_calc_init["input"]["incar"].get("GGA")
if xc:
xc = xc.upper()
p = d_calc_init["input"]["potcar_type"][0].split("_")
pot_type = p[0]
functional = "lda" if len(pot_type) == 1 else "_".join(p[1:])
d["input"] = {
"structure": d_calc_init["input"]["structure"],
"is_hubbard": d_calc_init.pop("is_hubbard"),
"hubbards": d_calc_init.pop("hubbards"),
"is_lasph": d_calc_init["input"]["incar"].get("LASPH", False),
"potcar_spec": d_calc_init["input"].get("potcar_spec"),
"xc_override": xc,
"pseudo_potential": {
"functional": functional.lower(),
"pot_type": pot_type.lower(),
"labels": d_calc_init["input"]["potcar"]
},
"parameters": d_calc_init["input"]["parameters"],
"incar": d_calc_init["input"]["incar"]
}
# store the output key based on final calc
d["output"] = {
"structure": d_calc_final["output"]["structure"],
"density": d_calc_final.pop("density"),
"energy": d_calc_final["output"]["energy"],
"energy_per_atom": d_calc_final["output"]["energy_per_atom"],
"forces":
d_calc_final["output"]["ionic_steps"][-1].get("forces"),
"stress":
d_calc_final["output"]["ionic_steps"][-1].get("stress")
}
# patch calculated magnetic moments into final structure
if len(d_calc_final["output"]["outcar"]["magnetization"]) != 0:
magmoms = [
m["tot"]
for m in d_calc_final["output"]["outcar"]["magnetization"]
]
s = Structure.from_dict(d["output"]["structure"])
s.add_site_property('magmom', magmoms)
d["output"]["structure"] = s.as_dict()
calc = d["calcs_reversed"][0]
# copy band gap and properties into output
d["output"].update({
"bandgap": calc["output"]["bandgap"],
"cbm": calc["output"]["cbm"],
"vbm": calc["output"]["vbm"],
"is_gap_direct": calc["output"]["is_gap_direct"]
})
try:
d["output"].update({"is_metal": calc["output"]["is_metal"]})
if not calc["output"]["is_gap_direct"]:
d["output"]["direct_gap"] = calc["output"]["direct_gap"]
if "transition" in calc["output"]:
d["output"]["transition"] = calc["output"]["transition"]
except Exception:
if self.bandstructure_mode is True:
logger.error(traceback.format_exc())
logger.error("Error in " + os.path.abspath(dir_name) +
".\n" + traceback.format_exc())
raise
# Store symmetry information
sg = SpacegroupAnalyzer(
Structure.from_dict(d_calc_final["output"]["structure"]), 0.1)
if not sg.get_symmetry_dataset():
sg = SpacegroupAnalyzer(
Structure.from_dict(d_calc_final["output"]["structure"]),
1e-3, 1)
d["output"]["spacegroup"] = {
"source": "spglib",
"symbol": sg.get_space_group_symbol(),
"number": sg.get_space_group_number(),
"point_group": sg.get_point_group_symbol(),
"crystal_system": sg.get_crystal_system(),
"hall": sg.get_hall()
}
# store dieelctric and piezo information
if d["input"]["parameters"].get("LEPSILON"):
for k in [
'epsilon_static', 'epsilon_static_wolfe',
'epsilon_ionic'
]:
d["output"][k] = d_calc_final["output"][k]
if SymmOp.inversion() not in sg.get_symmetry_operations():
for k in ["piezo_ionic_tensor", "piezo_tensor"]:
d["output"][k] = d_calc_final["output"]["outcar"][k]
d["state"] = "successful" if d_calc[
"has_vasp_completed"] else "unsuccessful"
self.set_analysis(d)
d["last_updated"] = datetime.datetime.utcnow()
return d
except Exception:
logger.error(traceback.format_exc())
logger.error("Error in " + os.path.abspath(dir_name) + ".\n" +
traceback.format_exc())
raise
class SpaceGroup(object):
def __init__(self, configfile, symprec=0.01, angle_trelance=6):
self.config_obj = ParseConfig(configfile)
self.symprec = symprec
self.angle_trelance = angle_trelance
self.main()
def set_structure(self):
#
# ======= ATOMIC POSITIONS =======
#
a, b, c = self.config_obj.lattice_length[:3]
alpha, beta, gamma = self.config_obj.lattice_angle[:3]
lattice = mg.Lattice.from_parameters(a, b, c, alpha, beta, gamma)
self.atoms = self.config_obj.atom_list
atomic_positions = self.config_obj.atomic_position
self.structure = mg.Structure(lattice, self.atoms, atomic_positions)
def main(self):
self.set_structure()
#
# generate instance for space group
#
self.spg = SpacegroupAnalyzer(self.structure,
symprec=self.symprec,
angle_tolerance=self.angle_trelance)
try:
self.hmname = self.spg.get_space_group_symbol()
self.ispg = self.spg.get_space_group_number()
except TypeError:
print()
print(' **** INTERNAL LIBRARY WARNING ****')
print(' pymatgen and spglib cannot identify space group', end='')
print(' for smaller primitive cell.')
print(' we expect this bug will be fixed near future.', end='')
print('metis uses original primitive cell.')
self.spg = None
self.hmname = None
self.ispg = None
def generate_primitive_lattice(self):
#
# in this case, spglib cannot identify space group
#
if self.spg is None:
return
my_data = str(self.spg.find_primitive())
data_region = False
atomic_positions = []
for line in my_data.split('\n'):
linebuf = line.strip()
if re.search('^abc\s+:', linebuf):
lattice_length = \
[float(x) for x in linebuf.split(':')[1].split()]
if re.search('^angles:', linebuf):
lattice_angle = \
[float(x) for x in linebuf.split(':')[1].split()]
if re.search('^#', linebuf) and 'SP' in linebuf:
data_region = True
continue
if data_region:
if re.search('^---', linebuf):
continue
element = linebuf.split()[1]
pos = [float(x) for x in linebuf.split()[2:]]
info = {'element': element, 'position': pos}
atomic_positions.append(info)
lattice_type = self.hmname[0]
compound_name = self.get_compound_name(atomic_positions)
return {'ispg': self.ispg, 'hmname': self.hmname,
'lattice_length': lattice_length,
'lattice_angle': lattice_angle,
'lattice_type': lattice_type,
'atomic_positions': atomic_positions,
'compound_name': compound_name}
def get_compound_name(self, atomic_positions):
natoms = None
compound = ''
pre_element = None
for atom in atomic_positions:
element = atom['element']
if pre_element != element:
if pre_element is not None:
compound += str(natoms)
compound += element
natoms = 1
pre_element = element
else:
natoms += 1
compound += str(natoms)
return compound
def show_info(self):
print('----- symmetrized structure(conventional unit cell) -----')
print(self.spg.get_symmetrized_structure())
print()
print('----- primitive structure -----')
print(self.spg.find_primitive())
print()
#
# name of space group
#
print('--- infomation of space group ---')
print(' HM symbol: {} '.format(self.hmname))
print(' Space Group number = #{}'.format(self.ispg))
print(' point group : {}'.format(self.spg.get_point_group_symbol()))
print()
print()
print('--- crystal system ---')
print(' crystal system:{}'.format(self.spg.get_crystal_system()))
print(' lattice type:{}'.format(self.spg.get_lattice_type()))
print()
#
# total data set
#
dataset = self.spg.get_symmetry_dataset()
wyckoff_position = dataset['wyckoffs']
atom_pos = []
atom_name = []
wyckoff_data = []
for (i, wyckoff) in enumerate(wyckoff_position):
aname = self.atoms[i]
if aname not in atom_name or wyckoff not in atom_pos:
info = {'site_type_symbol': aname,
'wyckoff_letter': wyckoff,
'multiply': 0}
wyckoff_data.append(info)
atom_pos.append(wyckoff)
atom_name.append(aname)
for (i, wyckoff) in enumerate(wyckoff_position):
aname = self.atoms[i]
for info in wyckoff_data:
if info['site_type_symbol'] == aname:
if info['wyckoff_letter'] == wyckoff:
info['multiply'] += 1
print(' # of kinds of atoms = {}'.format(len(wyckoff_data)))
print()
for info in wyckoff_data:
site_name = '{0}{1}-site'.format(info['multiply'],
info['wyckoff_letter'])
atom_name = info['site_type_symbol']
print(' atom:{0} wyckoff: {1}'.format(atom_name, site_name))
return
def get_conventional_cell(self):
#
# infomation of original primitive cell
#
self.prim_atom_info = {}
data_set = self.spg.get_symmetry_dataset()
wyckoffs = data_set['wyckoffs']
natoms = len(self.atoms)
atom_info_tmp = []
for iatom in range(natoms):
element = self.atoms[iatom],
wyckoff_letter = wyckoffs[iatom]
info = {'element': self.atoms[iatom],
'wyckoff_letter': wyckoffs[iatom]}
atom_info_tmp.append(info)
element_list = []
atom_info = []
for info in atom_info_tmp:
element = info['element']
wyckoff_letter = info['wyckoff_letter']
if element not in element_list:
element_list.append(element)
info = {}
info['element'] = element
info['wyckoff_letter'] = [wyckoff_letter]
atom_info.append(info)
else:
atom_info[-1]['wyckoff_letter'].append(wyckoff_letter)
self.primitive_cell_info = {'ispg': self.ispg,
'natoms': natoms,
'atom_info': atom_info}
#
# conventional unit cell
#
data = str(self.spg.get_conventional_standard_structure())
data_set = self.spg.get_symmetry_dataset()
wyckoffs = data_set['wyckoffs']
data_region = False
atom_info = []
self.atoms = []
atomic_positions = []
for line in data.split('\n'):
linebuf = line.strip()
if re.search('abc\s+:', linebuf):
lattice_length = \
[float(x) for x in linebuf.split(':')[1].split()]
if re.search('angles\s*:', linebuf):
lattice_angle = \
[float(x) for x in linebuf.split(':')[1].split()]
if re.search('^#\s+SP', linebuf):
data_region = True
continue
if data_region:
if re.search('^---', linebuf):
continue
data_line = linebuf.split()
element = data_line[1]
position = [float(x) for x in data_line[2:]]
self.atoms.append(element)
atomic_positions.append(position)
#
# generate conventional infomation
#
a, b, c = lattice_length
alpha, beta, gamma = lattice_angle
lattice = mg.Lattice.from_parameters(a, b, c, alpha, beta, gamma)
try:
self.structure = mg.Structure(lattice, self.atoms,
atomic_positions)
self.spg = SpacegroupAnalyzer(self.structure,
symprec=self.symprec,
angle_tolerance=self.angle_trelance)
self.ispg = self.spg.get_space_group_number()
self.hmname = self.spg.get_space_group_symbol()
except TypeError:
print()
print(' **** INTERNAL LIBRARY WARNING ****')
print(' pymatgen and spglib cannot identify space group', end='')
print(' for smaller primitive cell.')
print(' we expect this bug will be fixed near future.', end='')
print(' metis uses original primitive cell.')
self.spg = None
self.ispg = None
self.hmname = None
return self
def symmetrized(self):
self.get_symmetrized_structure()
def update_contents(data, symprec, angle_tolerance):
if not data:
return html.Div()
struct = self.from_data(data)
if not isinstance(struct, Structure):
return html.Div(
"Can only analyze symmetry of crystal structures at present."
)
kwargs = self.reconstruct_kwargs_from_state(
callback_context.inputs)
symprec = kwargs["symprec"]
angle_tolerance = kwargs["angle_tolerance"]
sga = SpacegroupAnalyzer(struct,
symprec=symprec,
angle_tolerance=angle_tolerance)
try:
data = dict()
data["Crystal System"] = sga.get_crystal_system().title()
data["Lattice System"] = sga.get_lattice_type().title()
data["Hall Number"] = sga.get_hall()
data["International Number"] = sga.get_space_group_number()
data["Symbol"] = unicodeify_spacegroup(
sga.get_space_group_symbol())
data["Point Group"] = unicodeify_spacegroup(
sga.get_point_group_symbol())
sym_struct = sga.get_symmetrized_structure()
except Exception:
return html.Span(
f"Failed to calculate symmetry with this combination of "
f"symmetry-finding ({symprec}) and angle tolerances ({angle_tolerance})."
)
datalist = get_data_list(data)
wyckoff_contents = []
wyckoff_data = sorted(
zip(sym_struct.wyckoff_symbols, sym_struct.equivalent_sites),
key=lambda x: "".join(filter(lambda w: w.isalpha(), x[0])),
)
for symbol, equiv_sites in wyckoff_data:
wyckoff_contents.append(
html.Label(
f"{symbol}, {unicodeify_species(equiv_sites[0].species_string)}",
className="mpc-label",
))
site_data = [(
self.pretty_frac_format(site.frac_coords[0]),
self.pretty_frac_format(site.frac_coords[1]),
self.pretty_frac_format(site.frac_coords[2]),
) for site in equiv_sites]
wyckoff_contents.append(get_table(site_data))
return Columns([
Column([H5("Overview"), datalist]),
Column([H5("Wyckoff Positions"),
html.Div(wyckoff_contents)]),
])
