def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(
centering_type="standard",
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE,
)
self.lgf2 = LocalGeometryFinder(print_citation=True)
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(centering_type='standard')
self.strategies = [
SimplestChemenvStrategy(),
SimpleAbundanceChemenvStrategy()
]
def analyse_local_coord_env(atoms=None, ):
"""
"""
#| - analyse_local_coord_env
out_dict = dict()
Ir_indices = []
for i, s in enumerate(atoms.get_chemical_symbols()):
if s == "Ir":
Ir_indices.append(i)
struct = AseAtomsAdaptor.get_structure(atoms)
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(maximum_distance_factor=1.41,
only_cations=False)
strategy = MultiWeightsChemenvStrategy.stats_article_weights_parameters()
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
isite = 0
cor_env = []
coor_env_dict = dict()
for isite in Ir_indices:
c_env = lse.coordination_environments[isite]
coor_env_dict[isite] = c_env
cor_env += [c_env[0]['ce_symbol']]
out_dict["coor_env_dict"] = coor_env_dict
return (out_dict)
def setUp(self):
with open("mp-7000.json", "r") as f:
dict_lse = json.load(f)
lse = LightStructureEnvironments.from_dict(dict_lse)
struct = lse.structure
bva = BVAnalyzer()
valences = bva.get_valences(structure=struct)
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(maximum_distance_factor=1.41, only_cations=False, valences=valences)
strategy = MultiWeightsChemenvStrategy.stats_article_weights_parameters()
self.lse = LightStructureEnvironments.from_structure_environments(strategy=strategy, structure_environments=se)
with open("mp-5634.json", "r") as f:
dict_lse2 = json.load(f)
self.lse2 = LightStructureEnvironments.from_dict(dict_lse2)
def estimate_parameters(self, dist_factor_min, dist_factor_max, symmetry_measure_type="csm_wcs_ctwcc"):
only_symbols = [self.initial_environment_symbol, self.expected_final_environment_symbol]
# Set up the local geometry finder
lgf = LocalGeometryFinder()
lgf.setup_parameters(structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
# Get the StructureEnvironments
fake_valences = [-1] * (self.coordination_geometry.coordination_number + 1)
fake_valences[0] = 1
# Get the StructureEnvironments for the structure with dist_factor_min
struct = self.get_structure(morphing_factor=dist_factor_min)
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(only_indices=[0], valences=fake_valences, only_symbols=only_symbols)
csm_info = se.get_csms(isite=0, mp_symbol=self.initial_environment_symbol)
if len(csm_info) == 0:
raise ValueError(f"No csm found for {self.initial_environment_symbol}")
csm_info.sort(key=lambda x: x["other_symmetry_measures"][symmetry_measure_type])
csm_initial_min_dist = csm_info[0]["other_symmetry_measures"][symmetry_measure_type]
csm_info = se.get_csms(isite=0, mp_symbol=self.expected_final_environment_symbol)
if len(csm_info) == 0:
raise ValueError(f"No csm found for {self.initial_environment_symbol}")
csm_info.sort(key=lambda x: x["other_symmetry_measures"][symmetry_measure_type])
csm_final = csm_info[0]["other_symmetry_measures"][symmetry_measure_type]
if not np.isclose(csm_final, 0.0, rtol=0.0, atol=1e-10):
raise ValueError("Final coordination is not perfect !")
# Get the StructureEnvironments for the structure with dist_factor_max
struct = self.get_structure(morphing_factor=dist_factor_max)
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(only_indices=[0], valences=fake_valences, only_symbols=only_symbols)
csm_info = se.get_csms(isite=0, mp_symbol=self.initial_environment_symbol)
if len(csm_info) == 0:
raise ValueError(f"No csm found for {self.initial_environment_symbol}")
csm_info.sort(key=lambda x: x["other_symmetry_measures"][symmetry_measure_type])
csm_initial_max_dist = csm_info[0]["other_symmetry_measures"][symmetry_measure_type]
csm_info = se.get_csms(isite=0, mp_symbol=self.expected_final_environment_symbol)
if len(csm_info) == 0:
raise ValueError(f"No csm found for {self.initial_environment_symbol}")
csm_info.sort(key=lambda x: x["other_symmetry_measures"][symmetry_measure_type])
csm_final = csm_info[0]["other_symmetry_measures"][symmetry_measure_type]
if not np.isclose(csm_final, 0.0, rtol=0.0, atol=1e-10):
raise ValueError("Final coordination is not perfect !")
return {"delta_csm_min": csm_initial_min_dist, "self_weight_max_csm": csm_initial_max_dist}
def getSimplestChemenvStrategy(struct):
# Setup the local geometry finder
lgf = LocalGeometryFinder()
lgf.setup_parameters(centering_type='centroid',
include_central_site_in_centroid=True)
#you can also save the logging to a file, just remove the comment
# logging.basicConfig(#filename='chemenv_structure_environments.log',
# format='%(levelname)s:%(module)s:%(funcName)s:%(message)s',
# level=logging.DEBUG)
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(maximum_distance_factor=1.41,
only_cations=False)
strategy = SimplestChemenvStrategy(distance_cutoff=1.4, angle_cutoff=0.3)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
return lse.coordination_environments
def from_preset(preset):
"""
Use a standard collection of CE types and
choose your ChemEnv neighbor-finding strategy.
Args:
preset (str): preset types ("simple" or
"multi_weights").
Returns:
ChemEnvSiteFingerprint object from a preset.
"""
cetypes = [
'S:1', 'L:2', 'A:2', 'TL:3', 'TY:3', 'TS:3', 'T:4', 'S:4', 'SY:4',
'SS:4', 'PP:5', 'S:5', 'T:5', 'O:6', 'T:6', 'PP:6', 'PB:7', 'ST:7',
'ET:7', 'FO:7', 'C:8', 'SA:8', 'SBT:8', 'TBT:8', 'DD:8', 'DDPN:8',
'HB:8', 'BO_1:8', 'BO_2:8', 'BO_3:8', 'TC:9', 'TT_1:9', 'TT_2:9',
'TT_3:9', 'HD:9', 'TI:9', 'SMA:9', 'SS:9', 'TO_1:9', 'TO_2:9',
'TO_3:9', 'PP:10', 'PA:10', 'SBSA:10', 'MI:10', 'S:10', 'H:10',
'BS_1:10', 'BS_2:10', 'TBSA:10', 'PCPA:11', 'H:11', 'SH:11',
'CO:11', 'DI:11', 'I:12', 'PBP:12', 'TT:12', 'C:12', 'AC:12',
'SC:12', 'S:12', 'HP:12', 'HA:12', 'SH:13', 'DD:20'
]
lgf = LocalGeometryFinder()
lgf.setup_parameters(
centering_type='centroid',
include_central_site_in_centroid=True,
structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
if preset == "simple":
return ChemEnvSiteFingerprint(
cetypes,
SimplestChemenvStrategy(distance_cutoff=1.4, angle_cutoff=0.3),
lgf)
elif preset == "multi_weights":
return ChemEnvSiteFingerprint(
cetypes,
MultiWeightsChemenvStrategy.stats_article_weights_parameters(),
lgf)
else:
raise RuntimeError('unknown neighbor-finding strategy preset.')
def compute_environments(chemenv_configuration):
string_sources = {
'cif': {
'string': 'a Cif file',
'regexp': '.*\.cif$'
},
'mp': {
'string': 'the Materials Project database',
'regexp': 'mp-[0-9]+$'
}
}
questions = {'c': 'cif'}
if chemenv_configuration.has_materials_project_access:
questions['m'] = 'mp'
lgf = LocalGeometryFinder()
lgf.setup_parameters()
allcg = AllCoordinationGeometries()
strategy_class = strategies_class_lookup[
chemenv_configuration.package_options['default_strategy']['strategy']]
#TODO: Add the possibility to change the parameters and save them in the chemenv_configuration
default_strategy = strategy_class()
default_strategy.setup_options(
chemenv_configuration.package_options['default_strategy']
['strategy_options'])
max_dist_factor = chemenv_configuration.package_options[
'default_max_distance_factor']
firsttime = True
while True:
if len(questions) > 1:
found = False
print(
'Enter the source from which the structure is coming or <q> to quit :'
)
for key_character, qq in questions.items():
print(' - <{}> for a structure from {}'.format(
key_character, string_sources[qq]['string']))
test = input(' ... ')
if test == 'q':
break
if test not in list(questions.keys()):
for key_character, qq in questions.items():
if re.match(string_sources[qq]['regexp'],
str(test)) is not None:
found = True
source_type = qq
if not found:
print('Wrong key, try again ...')
continue
else:
source_type = questions[test]
else:
found = False
source_type = list(questions.values())[0]
if found and len(questions) > 1:
input_source = test
if source_type == 'cif':
if not found:
input_source = input('Enter path to cif file : ')
cp = CifParser(input_source)
structure = cp.get_structures()[0]
elif source_type == 'mp':
if not found:
input_source = input(
'Enter materials project id (e.g. "mp-1902") : ')
a = MPRester(chemenv_configuration.materials_project_api_key)
structure = a.get_structure_by_material_id(input_source)
lgf.setup_structure(structure)
print('Computing environments for {} ... '.format(
structure.composition.reduced_formula))
se = lgf.compute_structure_environments(
maximum_distance_factor=max_dist_factor)
print('Computing environments finished')
while True:
test = input(
'See list of environments determined for each (unequivalent) site ? '
'("y" or "n", "d" with details, "g" to see the grid) : ')
strategy = default_strategy
if test in ['y', 'd', 'g']:
strategy.set_structure_environments(se)
for eqslist in se.equivalent_sites:
site = eqslist[0]
isite = se.structure.index(site)
try:
if strategy.uniquely_determines_coordination_environments:
ces = strategy.get_site_coordination_environments(
site)
else:
ces = strategy.get_site_coordination_environments_fractions(
site)
except NeighborsNotComputedChemenvError:
continue
if ces is None:
continue
if len(ces) == 0:
continue
comp = site.species_and_occu
#ce = strategy.get_site_coordination_environment(site)
if strategy.uniquely_determines_coordination_environments:
ce = ces[0]
if ce is None:
continue
thecg = allcg.get_geometry_from_mp_symbol(ce[0])
mystring = 'Environment for site #{} {} ({}) : {} ({})\n'.format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp), thecg.name, ce[0])
else:
mystring = 'Environments for site #{} {} ({}) : \n'.format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp))
for ce in ces:
cg = allcg.get_geometry_from_mp_symbol(ce[0])
csm = ce[1]['other_symmetry_measures'][
'csm_wcs_ctwcc']
mystring += ' - {} ({}): {:.2f} % (csm : {:2f})\n'.format(
cg.name, cg.mp_symbol, 100.0 * ce[2], csm)
if test in [
'd', 'g'
] and strategy.uniquely_determines_coordination_environments:
if thecg.mp_symbol != UNCLEAR_ENVIRONMENT_SYMBOL:
mystring += ' <Continuous symmetry measures> '
mingeoms = se.ce_list[isite][
thecg.
coordination_number][0].minimum_geometries()
for mingeom in mingeoms:
csm = mingeom[1]['other_symmetry_measures'][
'csm_wcs_ctwcc']
mystring += '{} : {:.2f} '.format(
mingeom[0], csm)
print(mystring)
if test == 'g':
test = input(
'Enter index of site(s) for which you want to see the grid of parameters : '
)
indices = list(map(int, test.split()))
print(indices)
for isite in indices:
se.plot_environments(isite,
additional_condition=se.AC.ONLY_ACB)
if no_vis:
test = input('Go to next structure ? ("y" to do so)')
if test == 'y':
break
continue
test = input(
'View structure with environments ? ("y" for the unit cell or "m" for a supercell or "n") : '
)
if test in ['y', 'm']:
if test == 'm':
mydeltas = []
test = input('Enter multiplicity (e.g. 3 2 2) : ')
nns = test.split()
for i0 in range(int(nns[0])):
for i1 in range(int(nns[1])):
for i2 in range(int(nns[2])):
mydeltas.append(
np.array([1.0 * i0, 1.0 * i1, 1.0 * i2],
np.float))
else:
mydeltas = [np.zeros(3, np.float)]
if firsttime:
vis = StructureVis(show_polyhedron=False,
show_unit_cell=True)
vis.show_help = False
firsttime = False
vis.set_structure(se.structure)
strategy.set_structure_environments(se)
for isite, site in enumerate(se.structure):
try:
ces = strategy.get_site_coordination_environments(site)
except NeighborsNotComputedChemenvError:
continue
if len(ces) == 0:
continue
ce = strategy.get_site_coordination_environment(site)
if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
for mydelta in mydeltas:
psite = PeriodicSite(site._species,
site._fcoords + mydelta,
site._lattice,
properties=site._properties)
vis.add_site(psite)
neighbors = strategy.get_site_neighbors(psite)
draw_cg(vis,
psite,
neighbors,
cg=lgf.allcg.get_geometry_from_mp_symbol(
ce[0]),
perm=ce[1]['permutation'])
vis.show()
test = input('Go to next structure ? ("y" to do so) : ')
if test == 'y':
break
print('')
def test_real_systems(self):
# Initialize geometry and connectivity finders
strat = SimplestChemenvStrategy()
lgf = LocalGeometryFinder()
cf = ConnectivityFinder()
# Connectivity of LiFePO4
struct = self.get_structure("LiFePO4")
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(only_atoms=["Li", "Fe", "P"],
maximum_distance_factor=1.2)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strat, structure_environments=se)
# Make sure the initial structure and environments are correct
for isite in range(0, 4):
assert lse.structure[isite].specie.symbol == "Li"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "O:6"
for isite in range(4, 8):
assert lse.structure[isite].specie.symbol == "Fe"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "O:6"
for isite in range(8, 12):
assert lse.structure[isite].specie.symbol == "P"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "T:4"
# Get the connectivity including all environments and check results
sc = cf.get_structure_connectivity(lse)
assert len(sc.environment_subgraphs
) == 0 # Connected component not computed by default
ccs = sc.get_connected_components(
) # by default, will use all the environments (O:6 and T:4 here)
assert list(sc.environment_subgraphs.keys()) == [
"O:6-T:4"
] # Now the default components are there
assert len(sc.environment_subgraphs) == 1
assert len(ccs) == 1
cc = ccs[0]
assert len(cc) == 12
assert cc.periodicity == "3D"
assert (
cc.description() == """Connected component with environment nodes :
Node #0 Li (O:6)
Node #1 Li (O:6)
Node #2 Li (O:6)
Node #3 Li (O:6)
Node #4 Fe (O:6)
Node #5 Fe (O:6)
Node #6 Fe (O:6)
Node #7 Fe (O:6)
Node #8 P (T:4)
Node #9 P (T:4)
Node #10 P (T:4)
Node #11 P (T:4)""")
assert (cc.description(
full=True) == """Connected component with environment nodes :
Node #0 Li (O:6), connected to :
- Node #1 Li (O:6) with delta image cells
(-1 0 1)
(-1 1 1)
- Node #4 Fe (O:6) with delta image cells
(-1 1 1)
(0 1 1)
- Node #5 Fe (O:6) with delta image cells
(0 0 1)
- Node #6 Fe (O:6) with delta image cells
(-1 1 0)
- Node #7 Fe (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #8 P (T:4) with delta image cells
(-1 0 1)
(0 0 1)
- Node #11 P (T:4) with delta image cells
(-1 1 0)
(0 1 0)
Node #1 Li (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(1 -1 -1)
(1 0 -1)
- Node #4 Fe (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #5 Fe (O:6) with delta image cells
(1 0 0)
- Node #6 Fe (O:6) with delta image cells
(0 0 -1)
- Node #7 Fe (O:6) with delta image cells
(0 0 -1)
(1 0 -1)
- Node #8 P (T:4) with delta image cells
(0 0 0)
(1 0 0)
- Node #11 P (T:4) with delta image cells
(0 0 -1)
(1 0 -1)
Node #2 Li (O:6), connected to :
- Node #3 Li (O:6) with delta image cells
(0 0 0)
(0 1 0)
- Node #4 Fe (O:6) with delta image cells
(0 1 0)
- Node #5 Fe (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #6 Fe (O:6) with delta image cells
(-1 1 0)
(0 1 0)
- Node #7 Fe (O:6) with delta image cells
(0 0 0)
- Node #9 P (T:4) with delta image cells
(0 1 0)
(1 1 0)
- Node #10 P (T:4) with delta image cells
(-1 0 0)
(0 0 0)
Node #3 Li (O:6), connected to :
- Node #2 Li (O:6) with delta image cells
(0 -1 0)
(0 0 0)
- Node #4 Fe (O:6) with delta image cells
(0 0 0)
- Node #5 Fe (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #6 Fe (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #7 Fe (O:6) with delta image cells
(0 0 0)
- Node #9 P (T:4) with delta image cells
(0 0 0)
(1 0 0)
- Node #10 P (T:4) with delta image cells
(-1 0 0)
(0 0 0)
Node #4 Fe (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(0 -1 -1)
(1 -1 -1)
- Node #1 Li (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #2 Li (O:6) with delta image cells
(0 -1 0)
- Node #3 Li (O:6) with delta image cells
(0 0 0)
- Node #5 Fe (O:6) with delta image cells
(0 -1 0)
(0 0 0)
(1 -1 0)
(1 0 0)
- Node #8 P (T:4) with delta image cells
(0 -1 0)
(0 0 0)
- Node #9 P (T:4) with delta image cells
(0 0 0)
(1 0 0)
- Node #11 P (T:4) with delta image cells
(0 0 -1)
Node #5 Fe (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(0 0 -1)
- Node #1 Li (O:6) with delta image cells
(-1 0 0)
- Node #2 Li (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #3 Li (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #4 Fe (O:6) with delta image cells
(-1 0 0)
(-1 1 0)
(0 0 0)
(0 1 0)
- Node #8 P (T:4) with delta image cells
(-1 0 0)
(0 0 0)
- Node #9 P (T:4) with delta image cells
(0 0 0)
(0 1 0)
- Node #10 P (T:4) with delta image cells
(-1 0 0)
Node #6 Fe (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(1 -1 0)
- Node #1 Li (O:6) with delta image cells
(0 0 1)
- Node #2 Li (O:6) with delta image cells
(0 -1 0)
(1 -1 0)
- Node #3 Li (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #7 Fe (O:6) with delta image cells
(0 -1 0)
(0 0 0)
(1 -1 0)
(1 0 0)
- Node #9 P (T:4) with delta image cells
(1 0 0)
- Node #10 P (T:4) with delta image cells
(0 -1 0)
(0 0 0)
- Node #11 P (T:4) with delta image cells
(0 0 0)
(1 0 0)
Node #7 Fe (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #1 Li (O:6) with delta image cells
(-1 0 1)
(0 0 1)
- Node #2 Li (O:6) with delta image cells
(0 0 0)
- Node #3 Li (O:6) with delta image cells
(0 0 0)
- Node #6 Fe (O:6) with delta image cells
(-1 0 0)
(-1 1 0)
(0 0 0)
(0 1 0)
- Node #8 P (T:4) with delta image cells
(0 0 1)
- Node #10 P (T:4) with delta image cells
(-1 0 0)
(0 0 0)
- Node #11 P (T:4) with delta image cells
(0 0 0)
(0 1 0)
Node #8 P (T:4), connected to :
- Node #0 Li (O:6) with delta image cells
(0 0 -1)
(1 0 -1)
- Node #1 Li (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #4 Fe (O:6) with delta image cells
(0 0 0)
(0 1 0)
- Node #5 Fe (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #7 Fe (O:6) with delta image cells
(0 0 -1)
Node #9 P (T:4), connected to :
- Node #2 Li (O:6) with delta image cells
(-1 -1 0)
(0 -1 0)
- Node #3 Li (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #4 Fe (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #5 Fe (O:6) with delta image cells
(0 -1 0)
(0 0 0)
- Node #6 Fe (O:6) with delta image cells
(-1 0 0)
Node #10 P (T:4), connected to :
- Node #2 Li (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #3 Li (O:6) with delta image cells
(0 0 0)
(1 0 0)
- Node #5 Fe (O:6) with delta image cells
(1 0 0)
- Node #6 Fe (O:6) with delta image cells
(0 0 0)
(0 1 0)
- Node #7 Fe (O:6) with delta image cells
(0 0 0)
(1 0 0)
Node #11 P (T:4), connected to :
- Node #0 Li (O:6) with delta image cells
(0 -1 0)
(1 -1 0)
- Node #1 Li (O:6) with delta image cells
(-1 0 1)
(0 0 1)
- Node #4 Fe (O:6) with delta image cells
(0 0 1)
- Node #6 Fe (O:6) with delta image cells
(-1 0 0)
(0 0 0)
- Node #7 Fe (O:6) with delta image cells
(0 -1 0)
(0 0 0)""")
# Get the connectivity for T:4 and O:6 separately and check results
# Only tetrahedral
sc.setup_environment_subgraph(environments_symbols=["T:4"])
assert list(sc.environment_subgraphs.keys()) == ["O:6-T:4", "T:4"]
ccs = sc.get_connected_components()
assert len(ccs) == 4
for cc in ccs:
assert cc.periodicity == "0D"
# Only octahedral
sc.setup_environment_subgraph(environments_symbols=["O:6"])
assert list(
sc.environment_subgraphs.keys()) == ["O:6-T:4", "T:4", "O:6"]
ccs = sc.get_connected_components()
assert len(ccs) == 1
cc = ccs[0]
assert cc.periodicity == "3D"
# Only Manganese octahedral
sc.setup_environment_subgraph(environments_symbols=["O:6"],
only_atoms=["Fe"])
assert list(sc.environment_subgraphs.keys()) == [
"O:6-T:4",
"T:4",
"O:6",
"O:6#Fe",
]
ccs = sc.get_connected_components()
assert len(ccs) == 2
for cc in ccs:
assert cc.periodicity == "2D"
# Connectivity of Li4Fe3Mn1(PO4)4
struct = Structure.from_file(
os.path.join(self.TEST_FILES_DIR, "Li4Fe3Mn1(PO4)4.cif"))
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(
only_atoms=["Li", "Fe", "Mn", "P"], maximum_distance_factor=1.2)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strat, structure_environments=se)
# Make sure the initial structure and environments are correct
for isite in range(0, 4):
assert lse.structure[isite].specie.symbol == "Li"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "O:6"
for isite in range(4, 5):
assert lse.structure[isite].specie.symbol == "Mn"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "O:6"
for isite in range(5, 8):
assert lse.structure[isite].specie.symbol == "Fe"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "O:6"
for isite in range(8, 12):
assert lse.structure[isite].specie.symbol == "P"
assert lse.coordination_environments[isite][0][
"ce_symbol"] == "T:4"
# Get the connectivity including all environments and check results
sc = cf.get_structure_connectivity(lse)
assert len(sc.environment_subgraphs
) == 0 # Connected component not computed by default
ccs = sc.get_connected_components(
) # by default, will use all the environments (O:6 and T:4 here)
# Now connected components for the defaults are there :
assert list(sc.environment_subgraphs.keys()) == ["O:6-T:4"]
assert len(sc.environment_subgraphs) == 1
assert len(ccs) == 1
cc = ccs[0]
assert cc.periodicity == "3D"
# Get the connectivity for Li octahedral only
ccs = sc.get_connected_components(environments_symbols=["O:6"],
only_atoms=["Li"])
assert list(sc.environment_subgraphs.keys()) == ["O:6-T:4", "O:6#Li"]
assert len(ccs) == 2
for cc in ccs:
assert cc.periodicity == "1D"
assert len(cc) == 2
# Sort connected components as they might
# come in a different order depending on
# the algorithm used to get them.
sorted_ccs = sorted(ccs, key=lambda x: sorted(x.graph.nodes())[0])
assert (sorted_ccs[0].description(
full=True) == """Connected component with environment nodes :
Node #0 Li (O:6), connected to :
- Node #1 Li (O:6) with delta image cells
(1 -1 1)
(1 0 1)
Node #1 Li (O:6), connected to :
- Node #0 Li (O:6) with delta image cells
(-1 0 -1)
(-1 1 -1)""")
assert (sorted_ccs[1].description(
full=True) == """Connected component with environment nodes :
Node #2 Li (O:6), connected to :
- Node #3 Li (O:6) with delta image cells
(0 -1 0)
(0 0 0)
Node #3 Li (O:6), connected to :
- Node #2 Li (O:6) with delta image cells
(0 0 0)
(0 1 0)""")
# Get the connectivity for Mn octahedral only
ccs = sc.get_connected_components(environments_symbols=["O:6"],
only_atoms=["Mn"])
assert list(sc.environment_subgraphs.keys()) == [
"O:6-T:4", "O:6#Li", "O:6#Mn"
]
assert len(ccs) == 1
assert ccs[0].periodicity == "0D"
# Get the connectivity for Fe octahedral only
ccs = sc.get_connected_components(environments_symbols=["O:6"],
only_atoms=["Fe"])
assert list(sc.environment_subgraphs.keys()) == [
"O:6-T:4",
"O:6#Li",
"O:6#Mn",
"O:6#Fe",
]
assert len(ccs) == 2
ccs_periodicities = set(cc.periodicity for cc in ccs)
assert ccs_periodicities == {"0D", "2D"}
def run_task(self, fw_spec):
logging.basicConfig(
filename='chemenv_structure_environments.log',
format='%(levelname)s:%(module)s:%(funcName)s:%(message)s',
level=logging.DEBUG)
lgf = LocalGeometryFinder()
lgf.setup_parameters(
centering_type='centroid',
include_central_site_in_centroid=True,
structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
if 'chemenv_parameters' in fw_spec:
for param, value in fw_spec['chemenv_parameters'].items():
lgf.setup_parameter(param, value)
identifier = fw_spec['identifier']
if 'structure' in fw_spec:
structure = fw_spec['structure']
else:
if identifier[
'source'] == 'MaterialsProject' and 'material_id' in identifier:
if not 'mapi_key' in fw_spec:
raise ValueError(
'The mapi_key should be provided to get the structure from the Materials Project'
)
a = MPRester(fw_spec['mapi_key'])
structure = a.get_structure_by_material_id(
identifier['material_id'])
else:
raise ValueError(
'Either structure or identifier with source = MaterialsProject and material_id '
'should be provided')
info = {}
# Compute the structure environments
lgf.setup_structure(structure)
if 'valences' in fw_spec:
valences = fw_spec['valences']
else:
try:
bva = BVAnalyzer()
valences = bva.get_valences(structure=structure)
info['valences'] = {'origin': 'BVAnalyzer'}
except:
valences = 'undefined'
info['valences'] = {'origin': 'None'}
excluded_atoms = None
if 'excluded_atoms' in fw_spec:
excluded_atoms = fw_spec['excluded_atoms']
se = lgf.compute_structure_environments(only_cations=False,
valences=valences,
excluded_atoms=excluded_atoms)
# Write to json file
if 'json_file' in fw_spec:
json_file = fw_spec['json_file']
else:
json_file = 'structure_environments.json'
f = open(json_file, 'w')
json.dump(se.as_dict(), f)
f.close()
# Save to database
if 'mongo_database' in fw_spec:
database = fw_spec['mongo_database']
entry = {
'identifier':
identifier,
'elements':
[elmt.symbol for elmt in structure.composition.elements],
'nelements':
len(structure.composition.elements),
'pretty_formula':
structure.composition.reduced_formula,
'nsites':
len(structure)
}
saving_option = fw_spec['saving_option']
if saving_option == 'gridfs':
gridfs_msonables = {
'structure': structure,
'structure_environments': se
}
elif saving_option == 'storefile':
gridfs_msonables = None
if 'se_prefix' in fw_spec:
se_prefix = fw_spec['se_prefix']
if not se_prefix.isalpha():
raise ValueError(
'Prefix for structure_environments file is "{}" '
'while it should be alphabetic'.format(se_prefix))
else:
se_prefix = ''
if se_prefix:
se_rfilename = '{}_{}.json'.format(
se_prefix, fw_spec['storefile_basename'])
else:
se_rfilename = '{}.json'.format(
fw_spec['storefile_basename'])
se_rfilepath = '{}/{}'.format(fw_spec['storefile_dirpath'],
se_rfilename)
storage_server = fw_spec['storage_server']
storage_server.put(localpath=json_file,
remotepath=se_rfilepath,
overwrite=True,
makedirs=False)
entry['structure_environments_file'] = se_rfilepath
else:
raise ValueError(
'Saving option is "{}" while it should be '
'"gridfs" or "storefile"'.format(saving_option))
criteria = {'identifier': identifier}
if database.collection.find(criteria).count() == 1:
database.update_entry(query=criteria,
entry_update=entry,
gridfs_msonables=gridfs_msonables)
else:
database.insert_entry(entry=entry,
gridfs_msonables=gridfs_msonables)
def extract_average_spectra(species,
transition,
path=None,
save_as='avg_data.pkl',
verbose=1):
"""Documentation is identical to extract_sites_o6_s5_t4 except that this
function extracts the average spectra for all site-types for every
crystal structure.
"""
logger = logging.getLogger()
logger.setLevel(logging.CRITICAL)
# set the path to where the extracted data is located
if path is None:
path = t4iss_defaults['t4iss_data']
if verbose == 1:
print("path is ", path)
cell_counter = 0
total_counter = 0
key_site_counter = 0
directory_counter = 0
# initialize an empty dictionary which can be thought of as one hot
# encoding the key will be of form O:6, T:4, etc. and the value will be
# the index of the basis vector corresponding to that site - the labels
# will be generated after this block is run
key_site = {}
# empty lists for all the cn data
all_site_data = []
all_cell_data = []
# these files will end up raising errors during execution of the
# following loops - avoid them
forbidden = [".DS_Store", "CONTCAR", "*.pkl"]
# assert that only strings with the correct species and transition are
# added to the training dataset
correct_string = str(species) + "-" + str(transition)
# for cell (e.g. mp-390) in the desired data directory
os_list_directory = os.listdir(path)
N_os_list_directory = len(os_list_directory)
for ii, cell in enumerate(os_list_directory[:5]):
if verbose == 1:
if ii % 20 == 0.0:
print("%i/%i" % (ii, N_os_list_directory))
# reset the cell counter
cell_counter = 0
pass_cell = False
current_cell_data = []
# define a path if cell isn't = forbidden
if cell not in forbidden:
cell_path = os.path.join(path, str(cell))
try:
xanes_data = read_xanes(cell_path, absorption_specie=species)
except (ValueError, FileNotFoundError):
# print("No %s in %s. Passing." % (species, cell_path))
pass_cell = True
# get the structure
try:
structure = mg.Structure.from_file(cell_path + "/CONTCAR")
except (FileNotFoundError, NotADirectoryError):
# skip if CONTCAR does not exist in the directory
# or if it isn't a directory at all, there are a few of those
pass_cell = True
# skip if directory is empty
if not pass_cell: # call this first to avoid NotADirectoryError
if os.listdir(cell_path) == []:
pass_cell = True
if not pass_cell:
# define a path to a given spectra/pickle file
for sample in os.listdir(cell_path):
if sample not in forbidden:
pass_sample = False
# cell sample path
csp = os.path.join(cell_path, str(sample))
# assert that we're reading the correct species
# and correct transition
if correct_string in csp:
try:
with open(csp + "/xanes.pkl",
'rb') as pickle_file:
content = pickle.load(pickle_file)
# ensure we end up with content to analyze,
# if not pass it
try:
save_stdout = sys.stdout
sys.stdout = open('.trash', 'w')
lgf = LocalGeometryFinder()
cesym = get_cesym(lgf, structure,
content.structure[1])
sys.stdout = save_stdout
except IndexError:
pass_sample = True
# print(all_cn_data[key[cesym[0]]])
# raise ValueError
if pass_sample:
pass
else:
# add in the average data if this is the
# first time the
# directory / cell has been looked at
if cell_counter == 0:
all_cell_data.\
append([cell, directory_counter,
deepcopy(xanes_data[0])])
# if the symmetry label does not exist,
# append it to the dictionary with its
# type and index, and initialize a new
# list in all_cn_data with key_counter as
# its index
if cesym[0] not in key_site.keys():
key_site[cesym[0]] = key_site_counter
all_site_data.append([])
key_site_counter += 1
x = [
cell, directory_counter, cell_counter,
deepcopy(content), cesym,
content.multiplicity
]
all_site_data[key_site[cesym[0]]].append(x)
current_cell_data.append(x)
cell_counter += 1
total_counter += 1
except FileNotFoundError:
pass
if pass_cell or (pass_sample and cell_counter == 0):
pass
else:
# sanity check - can cross-reference with the atom id's using
# VESTA
# finder = SpacegroupAnalyzer(structure)
# struct = finder.get_symmetrized_structure()
# [sites, indices] = struct.equivalent_sites,
# struct.equivalent_indices
# print(directory_counter, indices)
# for every cell / directory (e.g. mvc-16746), generate an
# individual dictionary which labels the proportion of each
# coordination number present in the crystal structure
temp_dictionary = {}
# running counter of all the multiplicity numbers
total_multiplicity = 0
for xx in current_cell_data:
# current multiplicity of xx
cm = xx[3].multiplicity
# if the current ce symbol does not exist in the
# temp_dictionary, create it and initialize its counter equal
# to the multiplicity of that entry
if xx[4][0] not in temp_dictionary.keys():
temp_dictionary[xx[4][0]] = cm
# else, it must have been previously initialized, and so we
# should add the multiplicity to it
else:
temp_dictionary[xx[4][0]] += cm
# append the total multiplicity for normalizing later
total_multiplicity += cm
# next, modify each value in the dictionary: normalize by total
# multiplicity
for xx in temp_dictionary:
temp_dictionary[xx] /= float(total_multiplicity)
all_cell_data[directory_counter].append(temp_dictionary)
directory_counter += 1
path_save = os.path.join(path, save_as)
with open(path_save, 'wb') as f:
pickle.dump(all_cell_data, f)
def setUpClass(cls):
cls.lgf = LocalGeometryFinder()
cls.lgf.setup_parameters(centering_type="standard")
os.makedirs("tmp_dir")
def figure_fractions(self, weights_options, morphing_factors=None):
if morphing_factors is None:
morphing_factors = np.linspace(1.0, 2.0, 21)
# Set up the local geometry finder
lgf = LocalGeometryFinder()
lgf.setup_parameters(
structure_refinement=lgf.STRUCTURE_REFINEMENT_NONE)
# Set up the weights for the MultiWeights strategy
weights = self.get_weights(weights_options)
# Set up the strategy
strat = MultiWeightsChemenvStrategy(
dist_ang_area_weight=weights['DistAngArea'],
self_csm_weight=weights['SelfCSM'],
delta_csm_weight=weights['DeltaCSM'],
cn_bias_weight=weights['CNBias'],
angle_weight=weights['Angle'],
normalized_angle_distance_weight=weights['NormalizedAngDist'])
fake_valences = [-1] * (
self.coordination_geometry.coordination_number + 1)
fake_valences[0] = 1
fractions_initial_environment = np.zeros_like(morphing_factors)
fractions_final_environment = np.zeros_like(morphing_factors)
for ii, morphing_factor in enumerate(morphing_factors):
print(ii)
struct = self.get_structure(morphing_factor=morphing_factor)
print(struct)
# Get the StructureEnvironments
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(only_indices=[0],
valences=fake_valences)
strat.set_structure_environments(structure_environments=se)
result = strat.get_site_coordination_environments_fractions(
site=se.structure[0],
isite=0,
return_strategy_dict_info=True,
return_all=True)
for res in result:
if res['ce_symbol'] == self.initial_environment_symbol:
fractions_initial_environment[ii] = res['ce_fraction']
elif res[
'ce_symbol'] == self.expected_final_environment_symbol:
fractions_final_environment[ii] = res['ce_fraction']
fig_width_cm = 8.25
fig_height_cm = 7.0
fig_width = fig_width_cm / 2.54
fig_height = fig_height_cm / 2.54
fig = plt.figure(num=1, figsize=(fig_width, fig_height))
subplot = fig.add_subplot(111)
subplot.plot(morphing_factors,
fractions_initial_environment,
'b-',
label='{}'.format(self.initial_environment_symbol),
linewidth=1.5)
subplot.plot(morphing_factors,
fractions_final_environment,
'g--',
label='{}'.format(self.expected_final_environment_symbol),
linewidth=1.5)
plt.legend(fontsize=8.0, loc=7)
plt.show()
def get_chemenv_analysis(struct, distance_cutoff, angle_cutoff):
if not struct:
raise PreventUpdate
struct = self.from_data(struct)
distance_cutoff = float(distance_cutoff)
angle_cutoff = float(angle_cutoff)
# decide which indices to present to user
sga = SpacegroupAnalyzer(struct)
symm_struct = sga.get_symmetrized_structure()
inequivalent_indices = [
indices[0] for indices in symm_struct.equivalent_indices
]
wyckoffs = symm_struct.wyckoff_symbols
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(
maximum_distance_factor=distance_cutoff + 0.01,
only_indices=inequivalent_indices,
)
strategy = SimplestChemenvStrategy(distance_cutoff=distance_cutoff,
angle_cutoff=angle_cutoff)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
all_ce = AllCoordinationGeometries()
envs = []
unknown_sites = []
for index, wyckoff in zip(inequivalent_indices, wyckoffs):
datalist = {
"Site": struct[index].species_string,
"Wyckoff Label": wyckoff,
}
if not lse.neighbors_sets[index]:
unknown_sites.append(
f"{struct[index].species_string} ({wyckoff})")
continue
# represent the local environment as a molecule
mol = Molecule.from_sites(
[struct[index]] +
lse.neighbors_sets[index][0].neighb_sites)
mol = mol.get_centered_molecule()
mg = MoleculeGraph.with_empty_graph(molecule=mol)
for i in range(1, len(mol)):
mg.add_edge(0, i)
view = html.Div(
[
StructureMoleculeComponent(
struct_or_mol=mg,
static=True,
id=
f"{struct.composition.reduced_formula}_site_{index}",
scene_settings={
"enableZoom": False,
"defaultZoom": 0.6
},
).all_layouts["struct"]
],
style={
"width": "300px",
"height": "300px"
},
)
env = lse.coordination_environments[index]
co = all_ce.get_geometry_from_mp_symbol(env[0]["ce_symbol"])
name = co.name
if co.alternative_names:
name += f" (also known as {', '.join(co.alternative_names)})"
datalist.update({
"Environment":
name,
"IUPAC Symbol":
co.IUPAC_symbol_str,
get_tooltip(
"CSM",
'"Continuous Symmetry Measure," a measure of how symmetrical a '
"local environment is from most symmetrical at 0% to least "
"symmetrical at 100%",
):
f"{env[0]['csm']:.2f}%",
"Interactive View":
view,
})
envs.append(get_data_list(datalist))
# TODO: switch to tiles?
envs_grouped = [envs[i:i + 2] for i in range(0, len(envs), 2)]
analysis_contents = []
for env_group in envs_grouped:
analysis_contents.append(
Columns([Column(e, size=6) for e in env_group]))
if unknown_sites:
unknown_sites = html.Strong(
f"The following sites were not identified: {', '.join(unknown_sites)}. "
f"Please try changing the distance or angle cut-offs to identify these sites."
)
else:
unknown_sites = html.Span()
return html.Div(
[html.Div(analysis_contents),
html.Br(), unknown_sites])
def extract_sites_o6_s5_t4(species,
transition,
path=None,
save_as='site_data.pkl',
verbose=0):
"""From a directory containing structure/spectra data of various crystal
structures from the Materials Project, extract and store all site data
corresponding to the O:6, S:5 and T:4 chemical environments.
~ Note: this script takes a long time to run, be patient! ~
:Input:
- species (string) the atom of focus for the XANES spectrum. For example:
'Ti'.
- path (string) override the default path if desired. Should be the
absolute path.
- transition (string) for example: 'K'.
- save_as (string) the output pkl file name.
- verbose (int) qqual to 0 or 1. 0 for silent running, 1 for a progress
indicator. 1 by default.
"""
logger = logging.getLogger()
logger.setLevel(logging.CRITICAL)
# set the path to where the extracted data is located
if path is None:
path = t4iss_defaults['t4iss_xanes_data']
# e.g.
# path = os.path.join(os.environ['HOME'], "datasets", "FEFF_data_June7")
cell_counter = 0
total_counter = 0
t4_data = []
s5_data = []
o6_data = []
forbidden = [".DS_Store", "CONTCAR", "collection.pkl"]
correct_string = str(species) + "-" + str(transition)
# for cell (e.g. mp-390) in the desired data directory
os_list_directory = os.listdir(path)
N_os_list_directory = len(os_list_directory)
for ii in tqdm(range(N_os_list_directory)):
cell = os_list_directory[ii]
if verbose == 1:
if ii % 100 == 0:
print("%i/%i samples analyzed" % (ii, N_os_list_directory))
# reset the cell counter
cell_counter = 0
pass_cell = False
# define a path if cell isn't = forbidden
if cell not in forbidden:
cell_path = os.path.join(path, str(cell))
# get the structure
try:
structure = mg.Structure.from_file(cell_path + "/CONTCAR")
except (FileNotFoundError, NotADirectoryError):
# skip if CONTCAR does not exist in the directory
# or if it isn't a directory at all, there are a few of those
pass_cell = True
# skip if directory is empty
if not pass_cell: # call this first to avoid NotADirectoryError
if os.listdir(cell_path) == []:
pass_cell = True
if not pass_cell:
# define a path to a given spectra/pickle file
for sample in os.listdir(cell_path):
if sample not in forbidden:
pass_sample = False
# cell sample path
csp = os.path.join(cell_path, str(sample))
# assert that we're reading the correct species
# and correct transition
if correct_string in csp:
try:
with open(csp + "/xanes.pkl", 'rb') \
as pickle_file:
content = pickle.load(pickle_file)
# ensure we end up with content to analyze
# if not pass it
try:
save_stdout = sys.stdout
sys.stdout = open('.trash', 'w')
lgf = LocalGeometryFinder()
cesym = get_cesym(lgf, structure,
content.structure[1])
sys.stdout = save_stdout
except IndexError:
pass_sample = True
if pass_sample:
pass
elif cesym[0] == "T:4":
t4_data.append([
cell, cell_counter,
deepcopy(content), cesym
])
cell_counter += 1
total_counter += 1
elif cesym[0] == "S:5":
s5_data.append([
cell, cell_counter,
deepcopy(content), cesym
])
cell_counter += 1
total_counter += 1
elif cesym[0] == "O:6":
o6_data.append([
cell, cell_counter,
deepcopy(content), cesym
])
cell_counter += 1
total_counter += 1
except FileNotFoundError:
pass
all_data = [t4_data, s5_data, o6_data]
path_save = os.path.join(path, save_as)
with open(path_save, 'wb') as f:
pickle.dump(all_data, f)
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder
import logging
allcg = AllCoordinationGeometries()
lgf = LocalGeometryFinder()
logging.basicConfig(format="%(levelname)s:%(module)s:%(funcName)s:%(message)s",
level="DEBUG")
mp_symbol = "DD:20"
coordination = 20
myindices = [
8, 12, 11, 0, 14, 10, 13, 6, 18, 1, 9, 17, 3, 19, 5, 7, 15, 2, 16, 4
]
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=myindices,
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
)
se = lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.01 * cg.distfactor_max,
min_cn=cg.coordination_number,
max_cn=cg.coordination_number,
only_symbols=[mp_symbol],
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(
centering_type='standard',
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE)
def compute_environments(chemenv_configuration):
string_sources = {
"cif": {
"string": "a Cif file",
"regexp": r".*\.cif$"
},
"mp": {
"string": "the Materials Project database",
"regexp": r"mp-[0-9]+$"
},
}
questions = {"c": "cif"}
questions["m"] = "mp"
lgf = LocalGeometryFinder()
lgf.setup_parameters()
allcg = AllCoordinationGeometries()
strategy_class = strategies_class_lookup[
chemenv_configuration.package_options["default_strategy"]["strategy"]]
# TODO: Add the possibility to change the parameters and save them in the chemenv_configuration
default_strategy = strategy_class()
default_strategy.setup_options(
chemenv_configuration.package_options["default_strategy"]
["strategy_options"])
max_dist_factor = chemenv_configuration.package_options[
"default_max_distance_factor"]
firsttime = True
while True:
if len(questions) > 1:
found = False
print(
"Enter the source from which the structure is coming or <q> to quit :"
)
for key_character, qq in questions.items():
print(" - <{}> for a structure from {}".format(
key_character, string_sources[qq]["string"]))
test = input(" ... ")
if test == "q":
break
if test not in list(questions.keys()):
for key_character, qq in questions.items():
if re.match(string_sources[qq]["regexp"],
str(test)) is not None:
found = True
source_type = qq
if not found:
print("Wrong key, try again ...")
continue
else:
source_type = questions[test]
else:
found = False
source_type = list(questions.values())[0]
if found and len(questions) > 1:
input_source = test
if source_type == "cif":
if not found:
input_source = input("Enter path to cif file : ")
cp = CifParser(input_source)
structure = cp.get_structures()[0]
elif source_type == "mp":
if not found:
input_source = input(
'Enter materials project id (e.g. "mp-1902") : ')
a = MPRester()
structure = a.get_structure_by_material_id(input_source)
lgf.setup_structure(structure)
print("Computing environments for {} ... ".format(
structure.composition.reduced_formula))
se = lgf.compute_structure_environments(
maximum_distance_factor=max_dist_factor)
print("Computing environments finished")
while True:
test = input(
"See list of environments determined for each (unequivalent) site ? "
'("y" or "n", "d" with details, "g" to see the grid) : ')
strategy = default_strategy
if test in ["y", "d", "g"]:
strategy.set_structure_environments(se)
for eqslist in se.equivalent_sites:
site = eqslist[0]
isite = se.structure.index(site)
try:
if strategy.uniquely_determines_coordination_environments:
ces = strategy.get_site_coordination_environments(
site)
else:
ces = strategy.get_site_coordination_environments_fractions(
site)
except NeighborsNotComputedChemenvError:
continue
if ces is None:
continue
if len(ces) == 0:
continue
comp = site.species
# ce = strategy.get_site_coordination_environment(site)
if strategy.uniquely_determines_coordination_environments:
ce = ces[0]
if ce is None:
continue
thecg = allcg.get_geometry_from_mp_symbol(ce[0])
mystring = "Environment for site #{} {} ({}) : {} ({})\n".format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp),
thecg.name,
ce[0],
)
else:
mystring = "Environments for site #{} {} ({}) : \n".format(
str(isite),
comp.get_reduced_formula_and_factor()[0],
str(comp),
)
for ce in ces:
cg = allcg.get_geometry_from_mp_symbol(ce[0])
csm = ce[1]["other_symmetry_measures"][
"csm_wcs_ctwcc"]
mystring += " - {} ({}): {:.2f} % (csm : {:2f})\n".format(
cg.name, cg.mp_symbol, 100.0 * ce[2], csm)
if (test in ["d", "g"] and strategy.
uniquely_determines_coordination_environments):
if thecg.mp_symbol != UNCLEAR_ENVIRONMENT_SYMBOL:
mystring += " <Continuous symmetry measures> "
mingeoms = se.ce_list[isite][
thecg.
coordination_number][0].minimum_geometries()
for mingeom in mingeoms:
csm = mingeom[1]["other_symmetry_measures"][
"csm_wcs_ctwcc"]
mystring += "{} : {:.2f} ".format(
mingeom[0], csm)
print(mystring)
if test == "g":
while True:
test = input(
"Enter index of site(s) (e.g. 0 1 2, separated by spaces) for which you want to see the grid "
"of parameters : ")
try:
indices = [int(x) for x in test.split()]
print(str(indices))
for isite in indices:
if isite < 0:
raise IndexError
se.plot_environments(
isite, additional_condition=se.AC.ONLY_ACB)
break
except ValueError:
print("This is not a valid site")
except IndexError:
print("This site is out of the site range")
if no_vis:
test = input('Go to next structure ? ("y" to do so)')
if test == "y":
break
continue
test = input(
'View structure with environments ? ("y" for the unit cell or "m" for a supercell or "n") : '
)
if test in ["y", "m"]:
if test == "m":
mydeltas = []
while True:
try:
test = input("Enter multiplicity (e.g. 3 2 2) : ")
nns = test.split()
for i0 in range(int(nns[0])):
for i1 in range(int(nns[1])):
for i2 in range(int(nns[2])):
mydeltas.append(
np.array(
[1.0 * i0, 1.0 * i1, 1.0 * i2],
np.float))
break
except (ValueError, IndexError):
print("Not a valid multiplicity")
else:
mydeltas = [np.zeros(3, np.float)]
if firsttime:
vis = StructureVis(show_polyhedron=False,
show_unit_cell=True)
vis.show_help = False
firsttime = False
vis.set_structure(se.structure)
strategy.set_structure_environments(se)
for isite, site in enumerate(se.structure):
try:
ces = strategy.get_site_coordination_environments(site)
except NeighborsNotComputedChemenvError:
continue
if len(ces) == 0:
continue
ce = strategy.get_site_coordination_environment(site)
if ce is not None and ce[0] != UNCLEAR_ENVIRONMENT_SYMBOL:
for mydelta in mydeltas:
psite = PeriodicSite(
site.species,
site.frac_coords + mydelta,
site.lattice,
properties=site.properties,
)
vis.add_site(psite)
neighbors = strategy.get_site_neighbors(psite)
draw_cg(
vis,
psite,
neighbors,
cg=lgf.allcg.get_geometry_from_mp_symbol(
ce[0]),
perm=ce[1]["permutation"],
)
vis.show()
test = input('Go to next structure ? ("y" to do so) : ')
if test == "y":
break
print("")
def get_chemenv_analysis(struct, distance_cutoff, angle_cutoff):
if not struct:
raise PreventUpdate
struct = self.from_data(struct)
kwargs = self.reconstruct_kwargs_from_state(
callback_context.inputs)
distance_cutoff = kwargs["distance_cutoff"]
angle_cutoff = kwargs["angle_cutoff"]
# TODO: remove these brittle guard statements, figure out more robust way to handle multiple input types
if isinstance(struct, StructureGraph):
struct = struct.structure
def get_valences(struct):
valences = [
getattr(site.specie, "oxi_state", None) for site in struct
]
valences = [v for v in valences if v is not None]
if len(valences) == len(struct):
return valences
else:
return "undefined"
# decide which indices to present to user
sga = SpacegroupAnalyzer(struct)
symm_struct = sga.get_symmetrized_structure()
inequivalent_indices = [
indices[0] for indices in symm_struct.equivalent_indices
]
wyckoffs = symm_struct.wyckoff_symbols
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=struct)
se = lgf.compute_structure_environments(
maximum_distance_factor=distance_cutoff + 0.01,
only_indices=inequivalent_indices,
valences=get_valences(struct),
)
strategy = SimplestChemenvStrategy(distance_cutoff=distance_cutoff,
angle_cutoff=angle_cutoff)
lse = LightStructureEnvironments.from_structure_environments(
strategy=strategy, structure_environments=se)
all_ce = AllCoordinationGeometries()
envs = []
unknown_sites = []
for index, wyckoff in zip(inequivalent_indices, wyckoffs):
datalist = {
"Site": unicodeify_species(struct[index].species_string),
"Wyckoff Label": wyckoff,
}
if not lse.neighbors_sets[index]:
unknown_sites.append(
f"{struct[index].species_string} ({wyckoff})")
continue
# represent the local environment as a molecule
mol = Molecule.from_sites(
[struct[index]] +
lse.neighbors_sets[index][0].neighb_sites)
mol = mol.get_centered_molecule()
mg = MoleculeGraph.with_empty_graph(molecule=mol)
for i in range(1, len(mol)):
mg.add_edge(0, i)
view = html.Div(
[
StructureMoleculeComponent(
struct_or_mol=mg,
disable_callbacks=True,
id=
f"{struct.composition.reduced_formula}_site_{index}",
scene_settings={
"enableZoom": False,
"defaultZoom": 0.6
},
)._sub_layouts["struct"]
],
style={
"width": "300px",
"height": "300px"
},
)
env = lse.coordination_environments[index]
co = all_ce.get_geometry_from_mp_symbol(env[0]["ce_symbol"])
name = co.name
if co.alternative_names:
name += f" (also known as {', '.join(co.alternative_names)})"
datalist.update({
"Environment":
name,
"IUPAC Symbol":
co.IUPAC_symbol_str,
get_tooltip(
"CSM",
"The continuous symmetry measure (CSM) describes the similarity to an "
"ideal coordination environment. It can be understood as a 'distance' to "
"a shape and ranges from 0 to 100 in which 0 corresponds to a "
"coordination environment that is exactly identical to the ideal one. A "
"CSM larger than 5.0 already indicates a relatively strong distortion of "
"the investigated coordination environment.",
):
f"{env[0]['csm']:.2f}",
"Interactive View":
view,
})
envs.append(get_data_list(datalist))
# TODO: switch to tiles?
envs_grouped = [envs[i:i + 2] for i in range(0, len(envs), 2)]
analysis_contents = []
for env_group in envs_grouped:
analysis_contents.append(
Columns([Column(e, size=6) for e in env_group]))
if unknown_sites:
unknown_sites = html.Strong(
f"The following sites were not identified: {', '.join(unknown_sites)}. "
f"Please try changing the distance or angle cut-offs to identify these sites, "
f"or try an alternative algorithm such as LocalEnv.")
else:
unknown_sites = html.Span()
return html.Div(
[html.Div(analysis_contents),
html.Br(), unknown_sites])
def get_light_structure_environment(self, only_cation_environments=False):
"""
will return a LobsterLightStructureEnvironments object
if the structure only contains coordination environments smaller 13
Args:
only_cation_environments: only data for cations will be returned
Returns: LobsterLightStructureEnvironments Object
"""
lgf = LocalGeometryFinder()
lgf.setup_structure(structure=self.structure)
list_ce_symbols = []
list_csm = []
list_permut = []
for ival, _neigh_coords in enumerate(self.list_coords):
if (len(_neigh_coords)) > 13:
raise ValueError("Environment cannot be determined. Number of neighbors is larger than 13.")
lgf.setup_local_geometry(isite=ival, coords=_neigh_coords, optimization=2)
cncgsm = lgf.get_coordination_symmetry_measures(optimization=2)
list_ce_symbols.append(min(cncgsm.items(), key=lambda t: t[1]["csm_wcs_ctwcc"])[0])
list_csm.append(min(cncgsm.items(), key=lambda t: t[1]["csm_wcs_ctwcc"])[1]["csm_wcs_ctwcc"])
list_permut.append(min(cncgsm.items(), key=lambda t: t[1]["csm_wcs_ctwcc"])[1]["indices"])
if not only_cation_environments:
lse = LobsterLightStructureEnvironments.from_Lobster(
list_ce_symbol=list_ce_symbols,
list_csm=list_csm,
list_permutation=list_permut,
list_neighsite=self.list_neighsite,
list_neighisite=self.list_neighisite,
structure=self.structure,
valences=self.valences,
)
else:
new_list_ce_symbols = []
new_list_csm = []
new_list_permut = []
new_list_neighsite = []
new_list_neighisite = []
for ival, val in enumerate(self.valences):
if val >= 0.0:
new_list_ce_symbols.append(list_ce_symbols[ival])
new_list_csm.append(list_csm[ival])
new_list_permut.append(list_permut[ival])
new_list_neighisite.append(self.list_neighisite[ival])
new_list_neighsite.append(self.list_neighsite[ival])
else:
new_list_ce_symbols.append(None)
new_list_csm.append(None)
new_list_permut.append([])
new_list_neighisite.append([])
new_list_neighsite.append([])
lse = LobsterLightStructureEnvironments.from_Lobster(
list_ce_symbol=new_list_ce_symbols,
list_csm=new_list_csm,
list_permutation=new_list_permut,
list_neighsite=new_list_neighsite,
list_neighisite=new_list_neighisite,
structure=self.structure,
valences=self.valences,
)
return lse
