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('No csm found for {}'.format(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('No csm found for {}'.format(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('No csm found for {}'.format(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('No csm found for {}'.format(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 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 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 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 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 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
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],
)
print(se.ce_list[0][20][0])
class CoordinationGeometryFinderTest(PymatgenTest):
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(
centering_type="standard",
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE,
)
# self.strategies = [SimplestChemenvStrategy(), SimpleAbundanceChemenvStrategy()]
def test_abstract_geometry(self):
cg_ts3 = self.lgf.allcg["TS:3"]
cg_tet = self.lgf.allcg["T:4"]
abstract_geom = AbstractGeometry.from_cg(cg=cg_ts3,
centering_type="central_site")
self.assertArrayAlmostEqual(abstract_geom.centre, [0.0, 0.0, 0.0])
abstract_geom = AbstractGeometry.from_cg(cg=cg_ts3,
centering_type="centroid")
self.assertArrayAlmostEqual(abstract_geom.centre,
[0.0, 0.0, 0.33333333333])
with self.assertRaises(ValueError) as cm:
AbstractGeometry.from_cg(
cg=cg_ts3,
centering_type="central_site",
include_central_site_in_centroid=True,
)
self.assertEqual(
str(cm.exception),
"The center is the central site, no calculation of the centroid, "
"variable include_central_site_in_centroid should be set to False",
)
abstract_geom = AbstractGeometry.from_cg(
cg=cg_ts3,
centering_type="centroid",
include_central_site_in_centroid=True)
self.assertArrayAlmostEqual(abstract_geom.centre, [0.0, 0.0, 0.25])
# WHY ARE WE TESTING STRINGS????
# self.assertEqual(abstract_geom.__str__(),
# '\nAbstract Geometry with 3 points :\n'
# ' [-1. 0. -0.25]\n'
# ' [ 1. 0. -0.25]\n'
# ' [ 0. 0. 0.75]\n'
# 'Points are referenced to the centroid (calculated with the central site) :\n'
# ' [ 0. 0. 0.25]\n')
symm_dict = symmetry_measure([[0.0, 0.0, 0.0]], [1.1, 2.2, 3.3])
self.assertAlmostEqual(symm_dict["symmetry_measure"], 0.0)
self.assertEqual(symm_dict["scaling_factor"], None)
self.assertEqual(symm_dict["rotation_matrix"], None)
tio2_struct = self.get_structure("TiO2")
envs = self.lgf.compute_coordination_environments(
structure=tio2_struct, indices=[0])
self.assertAlmostEqual(envs[0][0]["csm"], 1.5309987846957258)
self.assertAlmostEqual(envs[0][0]["ce_fraction"], 1.0)
self.assertEqual(envs[0][0]["ce_symbol"], "O:6")
self.assertEqual(sorted(envs[0][0]["permutation"]),
sorted([0, 4, 1, 5, 2, 3]))
self.lgf.setup_random_structure(coordination=5)
self.assertEqual(len(self.lgf.structure), 6)
self.lgf.setup_random_indices_local_geometry(coordination=5)
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(len(self.lgf.indices), 5)
self.lgf.setup_ordered_indices_local_geometry(coordination=5)
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(self.lgf.indices, list(range(1, 6)))
self.lgf.setup_explicit_indices_local_geometry(
explicit_indices=[3, 5, 2, 0, 1, 4])
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(self.lgf.indices, [4, 6, 3, 1, 2, 5])
LiFePO4_struct = self.get_structure("LiFePO4")
isite = 10
envs_LiFePO4 = self.lgf.compute_coordination_environments(
structure=LiFePO4_struct, indices=[isite])
self.assertAlmostEqual(envs_LiFePO4[isite][0]["csm"], 0.140355832317)
nbs_coords = [
np.array([6.16700437, -4.55194317, -5.89031356]),
np.array([4.71588167, -4.54248093, -3.75553856]),
np.array([6.88012571, -5.79877503, -3.73177541]),
np.array([6.90041188, -3.32797839, -3.71812416]),
]
self.lgf.setup_structure(LiFePO4_struct)
self.lgf.setup_local_geometry(isite, coords=nbs_coords)
perfect_tet = AbstractGeometry.from_cg(
cg=cg_tet,
centering_type="centroid",
include_central_site_in_centroid=False)
points_perfect_tet = perfect_tet.points_wcs_ctwcc()
res = self.lgf.coordination_geometry_symmetry_measures_fallback_random(
coordination_geometry=cg_tet,
NRANDOM=5,
points_perfect=points_perfect_tet)
(
permutations_symmetry_measures,
permutations,
algos,
local2perfect_maps,
perfect2local_maps,
) = res
for perm_csm_dict in permutations_symmetry_measures:
self.assertAlmostEqual(perm_csm_dict["symmetry_measure"],
0.140355832317)
#
# def _strategy_test(self, strategy):
# files = []
# for (dirpath, dirnames, filenames) in os.walk(json_files_dir):
# files.extend(filenames)
# break
#
# for ifile, json_file in enumerate(files):
# with self.subTest(json_file=json_file):
# f = open("{}/{}".format(json_files_dir, json_file), 'r')
# dd = json.load(f)
# f.close()
#
# atom_indices = dd['atom_indices']
# expected_geoms = dd['expected_geoms']
#
# struct = Structure.from_dict(dd['structure'])
#
# struct = self.lgf.setup_structure(struct)
# se = self.lgf.compute_structure_environments_detailed_voronoi(only_indices=atom_indices,
# maximum_distance_factor=1.5)
#
# #All strategies should get the correct environment with their default parameters
# strategy.set_structure_environments(se)
# for ienv, isite in enumerate(atom_indices):
# ce = strategy.get_site_coordination_environment(struct[isite])
# try:
# coord_env = ce[0]
# except TypeError:
# coord_env = ce
# #Check that the environment found is the expected one
# self.assertEqual(coord_env, expected_geoms[ienv])
#
# def test_simplest_chemenv_strategy(self):
# strategy = SimplestChemenvStrategy()
# self._strategy_test(strategy)
#
# def test_simple_abundance_chemenv_strategy(self):
# strategy = SimpleAbundanceChemenvStrategy()
# self._strategy_test(strategy)
def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {
1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
20: [
8, 12, 11, 0, 14, 10, 13, 6, 18, 1, 9, 17, 3, 19, 5, 7, 15, 2,
16, 4
],
}
for coordination in range(1, 21):
for mp_symbol in allcg.get_implemented_geometries(
coordination=coordination, returned="mp_symbol"):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(
only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=indices_CN[coordination],
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
)
se = self.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],
)
self.assertAlmostEqual(
se.get_csm(0, mp_symbol)["symmetry_measure"],
0.0,
delta=1e-8,
msg=
f"Failed to get perfect environment with mp_symbol {mp_symbol}",
)
def test_disable_hints(self):
allcg = AllCoordinationGeometries()
mp_symbol = "SH:13"
mp_symbols = ["SH:13", "HP:12"]
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
mypoints = cg.points
mypoints[-1] = [0.9 * cc for cc in mypoints[-1]]
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=[4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
random_translation="NONE",
random_rotation="NONE",
random_scale="NONE",
points=mypoints,
)
se_nohints = self.lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=False,
)
se_hints = self.lgf.compute_structure_environments(
only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=True,
)
with self.assertRaises(KeyError):
abc = se_nohints.ce_list[0][12]
abc.minimum_geometries()
self.assertAlmostEqual(se_hints.ce_list[0][13][0],
se_nohints.ce_list[0][13][0])
self.assertTrue(
set(se_nohints.ce_list[0].keys()).issubset(
set(se_hints.ce_list[0].keys())))
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('')
class CoordinationGeometryFinderTest(unittest.TestCase):
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(centering_type='standard',
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE)
# self.strategies = [SimplestChemenvStrategy(), SimpleAbundanceChemenvStrategy()]
#
# def _strategy_test(self, strategy):
# files = []
# for (dirpath, dirnames, filenames) in os.walk(json_files_dir):
# files.extend(filenames)
# break
#
# for ifile, json_file in enumerate(files):
# with self.subTest(json_file=json_file):
# f = open("{}/{}".format(json_files_dir, json_file), 'r')
# dd = json.load(f)
# f.close()
#
# atom_indices = dd['atom_indices']
# expected_geoms = dd['expected_geoms']
#
# struct = Structure.from_dict(dd['structure'])
#
# struct = self.lgf.setup_structure(struct)
# se = self.lgf.compute_structure_environments_detailed_voronoi(only_indices=atom_indices,
# maximum_distance_factor=1.5)
#
# #All strategies should get the correct environment with their default parameters
# strategy.set_structure_environments(se)
# for ienv, isite in enumerate(atom_indices):
# ce = strategy.get_site_coordination_environment(struct[isite])
# try:
# coord_env = ce[0]
# except TypeError:
# coord_env = ce
# #Check that the environment found is the expected one
# self.assertEqual(coord_env, expected_geoms[ienv])
#
# def test_simplest_chemenv_strategy(self):
# strategy = SimplestChemenvStrategy()
# self._strategy_test(strategy)
#
# def test_simple_abundance_chemenv_strategy(self):
# strategy = SimpleAbundanceChemenvStrategy()
# self._strategy_test(strategy)
def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
}
for coordination in range(1, 14):
for mp_symbol in allcg.get_implemented_geometries(coordination=coordination,
returned='mp_symbol'):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=indices_CN[coordination],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE')
se = self.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]
)
self.assertAlmostEqual(se.get_csm(0, mp_symbol)['symmetry_measure'], 0.0, delta=1e-8,
msg='Failed to get perfect environment with mp_symbol {}'.format(mp_symbol))
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 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')
# FIXME: Use MPRester from pymatgen
from pymatgen.matproj.rest import MPRester
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 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])
class CoordinationGeometryFinderTest(unittest.TestCase):
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(
centering_type='standard',
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE)
# self.strategies = [SimplestChemenvStrategy(), SimpleAbundanceChemenvStrategy()]
#
# def _strategy_test(self, strategy):
# files = []
# for (dirpath, dirnames, filenames) in os.walk(json_files_dir):
# files.extend(filenames)
# break
#
# for ifile, json_file in enumerate(files):
# with self.subTest(json_file=json_file):
# f = open("{}/{}".format(json_files_dir, json_file), 'r')
# dd = json.load(f)
# f.close()
#
# atom_indices = dd['atom_indices']
# expected_geoms = dd['expected_geoms']
#
# struct = Structure.from_dict(dd['structure'])
#
# struct = self.lgf.setup_structure(struct)
# se = self.lgf.compute_structure_environments_detailed_voronoi(only_indices=atom_indices,
# maximum_distance_factor=1.5)
#
# #All strategies should get the correct environment with their default parameters
# strategy.set_structure_environments(se)
# for ienv, isite in enumerate(atom_indices):
# ce = strategy.get_site_coordination_environment(struct[isite])
# try:
# coord_env = ce[0]
# except TypeError:
# coord_env = ce
# #Check that the environment found is the expected one
# self.assertEqual(coord_env, expected_geoms[ienv])
#
# def test_simplest_chemenv_strategy(self):
# strategy = SimplestChemenvStrategy()
# self._strategy_test(strategy)
#
# def test_simple_abundance_chemenv_strategy(self):
# strategy = SimpleAbundanceChemenvStrategy()
# self._strategy_test(strategy)
def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {
1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
}
for coordination in range(1, 14):
for mp_symbol in allcg.get_implemented_geometries(
coordination=coordination, returned='mp_symbol'):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(
only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(
mp_symbol,
randomness=False,
indices=indices_CN[coordination],
random_translation='NONE',
random_rotation='NONE',
random_scale='NONE')
se = self.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])
self.assertAlmostEqual(
se.get_csm(0, mp_symbol)['symmetry_measure'],
0.0,
delta=1e-8,
msg='Failed to get perfect environment with mp_symbol {}'.
format(mp_symbol))
structure_id = key_value_pairs["structure_id"]
if structure_id in ids_to_run:
print("RUNNING!")
atoms = row.toatoms()
Ir_indices = [
i for i, s in enumerate(atoms.get_chemical_symbols()) if s == 'Ir'
]
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 = []
for isite in Ir_indices:
c_env = lse.coordination_environments[isite]
if len(c_env) == 0:
continue
cor_env += [c_env[0]['ce_symbol']]
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 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_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':
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._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 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)
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])
class CoordinationGeometryFinderTest(PymatgenTest):
def setUp(self):
self.lgf = LocalGeometryFinder()
self.lgf.setup_parameters(centering_type='standard',
structure_refinement=self.lgf.STRUCTURE_REFINEMENT_NONE)
# self.strategies = [SimplestChemenvStrategy(), SimpleAbundanceChemenvStrategy()]
def test_abstract_geometry(self):
cg_ts3 = self.lgf.allcg['TS:3']
cg_tet = self.lgf.allcg['T:4']
abstract_geom = AbstractGeometry.from_cg(cg=cg_ts3, centering_type='central_site')
self.assertArrayAlmostEqual(abstract_geom.centre, [0.0, 0.0, 0.0])
abstract_geom = AbstractGeometry.from_cg(cg=cg_ts3, centering_type='centroid')
self.assertArrayAlmostEqual(abstract_geom.centre, [0.0, 0.0, 0.33333333333])
with self.assertRaises(ValueError) as cm:
AbstractGeometry.from_cg(cg=cg_ts3, centering_type='central_site',
include_central_site_in_centroid=True)
self.assertEqual(str(cm.exception), 'The center is the central site, no calculation of the centroid, '
'variable include_central_site_in_centroid should be set to False')
abstract_geom = AbstractGeometry.from_cg(cg=cg_ts3, centering_type='centroid',
include_central_site_in_centroid=True)
self.assertArrayAlmostEqual(abstract_geom.centre, [0.0, 0.0, 0.25])
self.assertEqual(abstract_geom.__str__(),
'\nAbstract Geometry with 3 points :\n'
' [-1. 0. -0.25]\n'
' [ 1. 0. -0.25]\n'
' [0. 0. 0.75]\n'
'Points are referenced to the centroid (calculated with the central site) :\n'
' [0. 0. 0.25]\n')
symm_dict = symmetry_measure([[0.0, 0.0, 0.0]], [1.1, 2.2, 3.3])
self.assertAlmostEqual(symm_dict['symmetry_measure'], 0.0)
self.assertEqual(symm_dict['scaling_factor'], None)
self.assertEqual(symm_dict['rotation_matrix'], None)
tio2_struct = self.get_structure('TiO2')
envs = self.lgf.compute_coordination_environments(structure=tio2_struct, indices=[0])
self.assertAlmostEqual(envs[0][0]['csm'], 1.5309987846957258)
self.assertAlmostEqual(envs[0][0]['ce_fraction'], 1.0)
self.assertEqual(envs[0][0]['ce_symbol'], 'O:6')
self.assertEqual(sorted(envs[0][0]['permutation']), sorted([0, 4, 1, 5, 2, 3]))
self.lgf.setup_random_structure(coordination=5)
self.assertEqual(len(self.lgf.structure), 6)
self.lgf.setup_random_indices_local_geometry(coordination=5)
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(len(self.lgf.indices), 5)
self.lgf.setup_ordered_indices_local_geometry(coordination=5)
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(self.lgf.indices, list(range(1, 6)))
self.lgf.setup_explicit_indices_local_geometry(explicit_indices=[3, 5, 2, 0, 1, 4])
self.assertEqual(self.lgf.icentral_site, 0)
self.assertEqual(self.lgf.indices, [4, 6, 3, 1, 2, 5])
LiFePO4_struct = self.get_structure('LiFePO4')
isite = 10
envs_LiFePO4 = self.lgf.compute_coordination_environments(structure=LiFePO4_struct, indices=[isite])
self.assertAlmostEqual(envs_LiFePO4[isite][0]['csm'], 0.140355832317)
nbs_coords = [np.array([6.16700437, -4.55194317, -5.89031356]),
np.array([4.71588167, -4.54248093, -3.75553856]),
np.array([6.88012571, -5.79877503, -3.73177541]),
np.array([6.90041188, -3.32797839, -3.71812416])]
self.lgf.setup_structure(LiFePO4_struct)
self.lgf.setup_local_geometry(isite, coords=nbs_coords)
perfect_tet = AbstractGeometry.from_cg(cg=cg_tet,
centering_type='centroid',
include_central_site_in_centroid=False)
points_perfect_tet = perfect_tet.points_wcs_ctwcc()
res = self.lgf.coordination_geometry_symmetry_measures_fallback_random(coordination_geometry=cg_tet,
NRANDOM=5,
points_perfect=points_perfect_tet)
permutations_symmetry_measures, permutations, algos, local2perfect_maps, perfect2local_maps = res
for perm_csm_dict in permutations_symmetry_measures:
self.assertAlmostEqual(perm_csm_dict['symmetry_measure'], 0.140355832317)
#
# def _strategy_test(self, strategy):
# files = []
# for (dirpath, dirnames, filenames) in os.walk(json_files_dir):
# files.extend(filenames)
# break
#
# for ifile, json_file in enumerate(files):
# with self.subTest(json_file=json_file):
# f = open("{}/{}".format(json_files_dir, json_file), 'r')
# dd = json.load(f)
# f.close()
#
# atom_indices = dd['atom_indices']
# expected_geoms = dd['expected_geoms']
#
# struct = Structure.from_dict(dd['structure'])
#
# struct = self.lgf.setup_structure(struct)
# se = self.lgf.compute_structure_environments_detailed_voronoi(only_indices=atom_indices,
# maximum_distance_factor=1.5)
#
# #All strategies should get the correct environment with their default parameters
# strategy.set_structure_environments(se)
# for ienv, isite in enumerate(atom_indices):
# ce = strategy.get_site_coordination_environment(struct[isite])
# try:
# coord_env = ce[0]
# except TypeError:
# coord_env = ce
# #Check that the environment found is the expected one
# self.assertEqual(coord_env, expected_geoms[ienv])
#
# def test_simplest_chemenv_strategy(self):
# strategy = SimplestChemenvStrategy()
# self._strategy_test(strategy)
#
# def test_simple_abundance_chemenv_strategy(self):
# strategy = SimpleAbundanceChemenvStrategy()
# self._strategy_test(strategy)
def test_perfect_environments(self):
allcg = AllCoordinationGeometries()
indices_CN = {1: [0],
2: [1, 0],
3: [1, 0, 2],
4: [2, 0, 3, 1],
5: [2, 3, 1, 0, 4],
6: [0, 2, 3, 1, 5, 4],
7: [2, 6, 0, 3, 4, 5, 1],
8: [1, 2, 6, 3, 7, 0, 4, 5],
9: [5, 2, 6, 0, 4, 7, 3, 8, 1],
10: [8, 5, 6, 3, 0, 7, 2, 4, 9, 1],
11: [7, 6, 4, 1, 2, 5, 0, 8, 9, 10, 3],
12: [5, 8, 9, 0, 3, 1, 4, 2, 6, 11, 10, 7],
13: [4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
}
for coordination in range(1, 14):
for mp_symbol in allcg.get_implemented_geometries(coordination=coordination,
returned='mp_symbol'):
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=indices_CN[coordination],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE')
se = self.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]
)
self.assertAlmostEqual(se.get_csm(0, mp_symbol)['symmetry_measure'], 0.0, delta=1e-8,
msg='Failed to get perfect environment with mp_symbol {}'.format(mp_symbol))
def test_disable_hints(self):
allcg = AllCoordinationGeometries()
mp_symbol = 'SH:13'
mp_symbols = ['SH:13', 'HP:12']
cg = allcg.get_geometry_from_mp_symbol(mp_symbol=mp_symbol)
mypoints = cg.points
mypoints[-1] = [0.9*cc for cc in mypoints[-1]]
self.lgf.allcg = AllCoordinationGeometries(only_symbols=[mp_symbol])
self.lgf.setup_test_perfect_environment(mp_symbol, randomness=False,
indices=[4, 11, 5, 12, 1, 2, 8, 3, 0, 6, 9, 7, 10],
random_translation='NONE', random_rotation='NONE',
random_scale='NONE', points=mypoints)
se_nohints = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=False
)
se_hints = self.lgf.compute_structure_environments(only_indices=[0],
maximum_distance_factor=1.02 * cg.distfactor_max,
min_cn=12,
max_cn=13,
only_symbols=mp_symbols,
get_from_hints=True
)
with self.assertRaises(KeyError):
abc = se_nohints.ce_list[0][12]
abc.minimum_geometries()
self.assertAlmostEqual(se_hints.ce_list[0][13][0], se_nohints.ce_list[0][13][0])
self.assertTrue(set(se_nohints.ce_list[0].keys()).issubset(set(se_hints.ce_list[0].keys())))
