def read_cif(filePath: str):
"""
Read CIF file with Pymatgen CifParser.
Args
----
filePath : path to input structure.
"""
# Parse the input file using Pymatgen.
p = CifParser(Path(filePath), occupancy_tolerance=100, site_tolerance=0)
pDict = p.as_dict()[list(p.as_dict().keys())[0]]
# Get extra info from CIF.
info = fetch_info(pDict)
# Create Pymatgen "Structure" object. At the moment, only supporting one
# file at a time, and therefore this should just receive the one and only
# input structure.
#TODO: adapt all reads to cycle through all structures in catenated CIF.
s = p.get_structures(primitive=False)[0]
# Iterate through all atoms, a, in the structure and set occupancy to 1.
for i, a in enumerate(s):
d = a.species.as_dict()
e = list(d.keys())[0]
# Test if occupancy is not unity.
if d[e] != 1:
s.replace(i, Element(e))
# Remove potential "duplicate" atoms found within 0.1 Å of one-another.
s.merge_sites(tol=0.1, mode="delete")
# Then get a sorted structure (by electronegativity).
s = s.get_sorted_structure()
# Occasionally deuterated structures are give, however some routines require
# protons only. Automatically convert D --> H.
ds = [a.index for a in s if a.specie.symbol == "D"]
for d in ds:
s.replace(d, Element("H"), properties={"index": d})
# Consider parsing TopoCIF data. This mainly functions well for structures
# already processed by this code, thereby achieving interal consistency.
# Require all CIF "tags" to be present in file.
cif_dict = [x for x in p.as_dict().values()][0]
s, bonds = extract_topo(s, cif_dict)
return s, info, bonds
def __init__(self, cif_file, primitive=False, debug=False, verbose=False):
"""
:param cif_file: string, path to cif file
:param primitive: bool, if primitive unit cell should be used
"""
# housekeeping
self.debug = debug
self.verbose = verbose
# dtypes for numpy structured arrays
self.sites_dtype = [('atom_type', '|U16'), ('atomic_number', 'i'), ('frac_x', 'f'), ('frac_y', 'f'),
('frac_z', 'f'), ('occ', 'f'), ('DW', 'f')]
self.supercell_sites_dtype = [('atom_type', '|U16'), ('atomic_number', 'i'), ('x', 'f'), ('y', 'f'), ('z', 'f'),
('occ', 'f'), ('DW', 'f')]
self.xyz_dtype = [('atom_type', '|U16'), ('x', 'f'), ('y', 'f'), ('z', 'f')]
self.XYZ_dtype = [('atomic_number', 'i'), ('x', 'f'), ('y', 'f'), ('z', 'f'), ('occ', 'f'), ('DW', 'f')]
# initializing matrices
self.p_mat = np.identity(3)
self.P_mat = np.identity(4)
self.Q_mat = np.identity(4)
# parse cif
cifparser = CifParser(cif_file)
# get lattice and symmetry operations matrices
self.structure = cifparser.get_structures(primitive=primitive)[0]
self.basis = np.column_stack([self.structure.lattice.matrix[0], self.structure.lattice.matrix[1],
self.structure.lattice.matrix[2]])
self.lattice_const = np.array([self.structure.lattice.a, self.structure.lattice.b, self.structure.lattice.c])
self.lattice_angles = np.array([self.structure.lattice.alpha, self.structure.lattice.beta,
self.structure.lattice.gamma])
ops = cifparser.symmetry_operations
self.sym_ops = [op.affine_matrix for op in ops]
# Get sites
dic = cifparser.as_dict()
data = [dic[key] for key in dic.keys()][0]
frac_x = np.array(data['_atom_site_fract_x'], dtype=np.float)
frac_y = np.array(data['_atom_site_fract_y'], dtype=np.float)
frac_z = np.array(data['_atom_site_fract_z'], dtype=np.float)
frac_coord = np.column_stack((frac_x, frac_y, frac_z))
site_labels = np.array(data['_atom_site_label'])
site_symbols = np.array(data['_atom_site_type_symbol'])
site_occps = np.array(data['_atom_site_occupancy']).astype(np.float)
try:
DWs = np.array(data['_atom_site_B_iso_or_equiv'] / (8 * np.pi ** 2))
DWs = np.array(data['_atom_site_U_iso_or_equiv'])
except:
DWs = np.array([0.07 for _ in range(site_labels.size)])
self.sites = np.array([(atom_type, Element(atom_type).Z, x, y, z, occ, dw) for atom_type, (x, y, z), occ, dw in
zip(site_symbols, frac_coord, site_occps, DWs)], dtype=self.sites_dtype)
self.print_verbose(' Lattice vectors:\n', np.round(self.basis, 4))
self.print_verbose(' Lattice Constants (Å): \n', np.round(self.lattice_const, 4))
self.print_verbose(' Lattice Angles (deg.): \n', np.round(self.lattice_angles, 4))
self.print_verbose(' Volume (Å**3): \n', np.round(self.structure.volume, 4))
self.print_verbose(' Chemical Formula: \n', self.structure.formula)
def cif2gulp(fname):
assert '.cif' in fname
system=fname.split('.')[0]
cif=CifParser(fname)
_list= list(cif.as_dict().items())
_,cifd =_list[0][0],_list[0][1]
#st=Structure.from_file('2222.cif')
go=GulpIO()
l0=go.keyword_line("opti conp orthorhombic noauto\n")
l1=go.keyword_line("pressure 0 GPa")
l2=go.keyword_line("ftol 0.0001")
l3=go.keyword_line("gtol 0.001")
l4=go.keyword_line("xtol 0.0001")
l5=go.keyword_line("maxcyc 10000\n")
lst=go.cif_structure_lines(cifd)+'\n'
#st=go.structure_lines(st)
ls=eval('+'.join(['l'+str(i) for i in range(6)]))
lt=f"""title
GULP calculation for {system}
end\n
"""
lp="""Species
C core C_R
Cu core Cu4+2
H core H_
N core N_3
O core O_2
Br core Br
F core F_
S core S_R\n
"""
ll=f"""library uff4mof.lib
dump {system}.grs
output cif {system}-relax
"""
ret=ls+lt+lst+lp+ll
with open(fname.replace('.cif','.in'),'w') as f:
f.write(ret)
class CalcAnalyzer(object):
def __init__(self, vaspdir='vasp_run', prim_file='prim.cif',calc_data_file='calcdata.mson',ce_file='ce.mson',ce_radius=None,\
max_de=100,max_ew=3, sm_type='pmg_sm', ltol=0.2, stol=0.15, angle_tol=5, solver='cvxopt_l1',\
basis='01',weight='unweighted',assign_algo='mag'):
"""
an_sublats: a list specifying which sites are considered anion sites, for the convenience of anion_framework matcher. If None, CEAuto will
distinguish on its own, but it can't tell whether a vacancy is on an_site or ca_site. So if you have anion vacancies, this is hightly
recommended.
This should be a list of indices. If merge_sublats is None, then they are directly the indices of anion sites within prim, otherwise
they stand for the indices of the sublattice group in merge_sublats.
"""
self.calcdata = {}
self.vaspdir = vaspdir
self.calc_data_file = calc_data_file
self.ce_file = ce_file
self.solver = solver
self.weight = weight
self.sm_type = sm_type
self.ltol = ltol
self.stol = stol
self.angle_tol = angle_tol
self.basis = basis
self.assign_algo = assign_algo
self.prim_file = prim_file
self.prim = CifParser(prim_file).get_structures()[0]
#Check if charge assignments are required.
species_all = []
for site in self.prim:
siteSpecies = site.species_string.split(',')
#print('siteSpecies',siteSpecies)
if len(siteSpecies) > 1 or (':' in siteSpecies[0]):
species_all.extend(
[[s[0].strip() for s in specieoccu.split(':')]
for specieoccu in siteSpecies])
else:
species_all.append(siteSpecies[0].strip())
chgs_all = [GetIonChg(specie) for specie in species_all]
self.is_charged_ce = False
for chg in chgs_all:
if chg != 0:
self.is_charged_ce = True
break
if os.path.isfile(calc_data_file):
with open(calc_data_file) as Fin:
self.calcdata = json.load(Fin)
else:
print('No previous calculation data found. Building new.')
self.calcdata['prim'] = self.prim.as_dict()
self.calcdata['compositions'] = {}
if os.path.isfile(ce_file):
with open(ce_file) as Fin:
ce_dat_old = json.load(Fin)
self.ce = ClusterExpansion.from_dict(
ce_dat_old['cluster_expansion'])
self.max_de = ce_dat_old['max_dielectric']
self.max_ew = ce_dat_old['max_ewald']
#self.ce_radius is not set in this case because it will be passed down in analyzer.mson
self.ce_radius = ce_radius
else:
if not ce_radius:
d_nns = []
for i, site1 in enumerate(self.prim):
d_ij = []
for j, site2 in enumerate(self.prim):
if j < i: continue
if j > i:
d_ij.append(site1.distance(site2))
if j == i:
d_ij.append(
min([
self.prim.lattice.a, self.prim.lattice.b,
self.prim.lattice.c
]))
d_nns.append(min(d_ij))
d_nn = max(d_nns)
self.ce_radius = {}
# Default cluster radius
self.ce_radius[2] = d_nn * 4.0
self.ce_radius[3] = d_nn * 2.0
self.ce_radius[4] = d_nn * 2.0
else:
self.ce_radius = ce_radius
self.max_de = max_de
self.max_ew = max_ew
self.ce = ClusterExpansion.from_radii(self.prim, self.ce_radius,sm_type = self.sm_type,\
ltol=self.ltol, stol=self.stol, angle_tol=self.angle_tol,\
supercell_size='num_sites',use_ewald=True,\
use_inv_r=False,eta=None, basis=self.basis)
#Using num_sites is a much better way to use sm.
#self.max_deformation = max_deformation
#print("Scanning vasprun for new data points.")
def fit_ce(self):
"""
Inputs:
1, data_file: name of the mson file that stores the primitive cell for the calculation,
compisitional axis (if any), all the structures (input and relaxed), their energies
and compositions. (cluster_expansion object, ecis, and ground state solver informations
will be saved in another mson file, named as ce_file.) These structures are already
assigned charges, and are deduplicated.
Recorded in one dictionary.
2, ce_file: a file to store cluster expansion info, gs info, ecis, etc.
3, ce_radius: Max cluster radius set up. Only required when no existing ce is present.
4, max_deformation: parameters to set up CE.structure_matcher object (deprecated)
Outputs:
None. The ce_data file will be updated.
"""
print("Loading data from {}".format(self.vaspdir))
self._load_data()
# print('Loaded data presaved to calcdata.tmp')
# with open('calcdata.tmp','w') as tmp:
# json.dump(self.calcdata,tmp)
print("Updating cluster expansion.")
#Use crystal nearest neighbor analyzer to find nearest neighbor distance, and set cluster radius according to it.
ValidStrs = []
energies = []
supmats = []
for comp in self.calcdata['compositions']:
for entry in self.calcdata['compositions'][comp]:
ValidStrs.append(Structure.from_dict(
entry['relaxed_deformed']))
energies.append(entry['total_energy'])
supmats.append(entry['matrix'])
#print('ValidStrs',ValidStrs,'len',len(ValidStrs))
#print('energies',energies,'len',len(energies))
## These should already have been deduplicated
# Fit expansion, currently only support energy/free energy expansion. If you want to expand other properties,
# You have to write on your own.
if self.weight == 'unweighted':
self.ECIG=EciGenerator.unweighted(cluster_expansion=self.ce, structures=ValidStrs,\
energies = energies,\
max_dielectric=self.max_de, max_ewald=self.max_ew, \
solver = self.solver,supercell_matrices=supmats)
elif self.weight == 'e_above_hull':
self.ECIG=EciGenerator.weight_by_e_above_hull(cluster_expansion=self.ce, structures=ValidStrs,\
energies = energies,\
max_dielectric=self.max_de, max_ewald=self.max_ew, \
solver = self.solver,supercell_matrices=supmats)
elif self.weight == 'e_above_comp':
self.ECIG=EciGenerator.weight_by_e_above_comp(cluster_expansion=self.ce, structures=ValidStrs,\
energies = energies,\
max_dielectric=self.max_de, max_ewald=self.max_ew, \
solver = self.solver,supercell_matrices=supmats)
else:
raise ValueError('Weighting option not implemented!')
self.ECIG.generate()
print("RMSE: {} eV/prim, num of structures: {}.".format(
self.ECIG.rmse, len(ValidStrs)))
def _load_data(self):
"""
This function parses existing vasp calculations, does mapping check, assigns charges and writes into the calc_data file
mentioned in previous functions. What we mean by mapping check here, is to see whether a deformed structure can be mapped
into a supercell lattice and generates a set of correlation functions in clustersupercell.corr_from_structure.
We plan to do modify corr_from_structure from using pymatgen.structurematcher to a grid matcher, which will ensure higher
acceptance for DFT calculations, but does not necessarily improve CE hamitonian, since some highly dipoled and deformed
structures might have poor DFT energy, and even SABOTAGE CE!
"""
# Every key in self.calcdata['compositions'] is a composition, and each composition contains a list of dict entrees.
# relaxed_structure, input_structure, magmoms, total_energy.
_is_vasp_calc = lambda fs: 'POSCAR' in fs and 'INCAR' in fs and 'KPOINTS' in fs and 'POTCAR' in fs
# Load VASP runs from given directories
n_matched = 0
n_inputs = 0
new_unassigned_strs = []
for root, dirs, files in os.walk(self.vaspdir):
#A calculation directories has only 3 status:
#accepted: calculation was successful, and already entered into calcdata.mson
#falied: calculated but not successful, either aborted or can't be read into calcdata.mson
#For these above two, we don't want to submit a calculation or post-process again.
#not marked: calculation run not started or not finished yet. Since analyzer is always called
#after runner, we don't need to worry that analyzer will find unmarked folders.
if _is_vasp_calc(files) and (not 'accepted'
in files) and (not 'failed' in files):
print("Loading VASP run in {}".format(root))
parent_root = os.path.join(*root.split(os.sep)[0:-1])
parent_parent_root = os.path.join(*root.split(os.sep)[0:-2])
with open(
os.path.join(parent_parent_root,
'composition_by_site')) as compfile:
composition = json.load(compfile)
compstring = json.dumps(composition)
if compstring not in self.calcdata['compositions']:
self.calcdata['compositions'][compstring] = []
if not os.path.isfile(os.path.join(parent_root, 'matrix')):
print(
'Warning: matrix presave not found. Will autodetect supercell matrix using structure matcher,\
and will suffer from numerical errors!')
matrix = None
else:
with open(os.path.join(parent_root, 'matrix')) as mat_file:
matrix = json.load(mat_file)
#Check existence of output structure
try:
relaxed_struct = Poscar.from_file(
os.path.join(root, 'CONTCAR')).structure
except:
print('Entry {} CONTCAR can not be read. Skipping.'.format(
root))
open(os.path.join(root, 'failed'), 'a').close()
continue
input_struct = Poscar.from_file(
os.path.join(parent_root, 'POSCAR')).structure
#Check uniqueness
strict_sm = StructureMatcher(stol=0.1,
ltol=0.1,
angle_tol=1,
comparator=ElementComparator())
_is_unique = True
for entry in self.calcdata['compositions'][compstring]:
entry_struct = Structure.from_dict(
entry['relaxed_structure'])
if strict_sm.fit(entry_struct, relaxed_struct):
_is_unique = False
break
if not _is_unique:
print('Entry {} alredy calculated before.'.format(root))
open(os.path.join(root, 'accepted'), 'a').close()
continue
n_inputs += 1
# Note: the input_struct here comes from the poscar in upper root, rather than fm.0, so
# it is not deformed.
# Rescale volume to that of unrelaxed structure, this will lead to a better mapping back.
# I changed it to a rescaling tensor
relaxed_lat_mat = np.matrix(relaxed_struct.lattice.matrix)
input_lat_mat = np.matrix(input_struct.lattice.matrix)
o2i_deformation = Deformation(input_lat_mat.T *
relaxed_lat_mat.I.T)
relaxed_deformed = o2i_deformation.apply_to_structure(
relaxed_struct)
#print(relaxed_deformed,input_struct)
# Assign oxidation states to Mn based on magnetic moments in OUTCAR, first check existence of OUTCAR
try:
Out = Outcar(os.path.join(root, 'OUTCAR'))
except:
print('Entry {} OUTCAR can not be read. Skipping.'.format(
root))
open(os.path.join(root, 'failed'), 'a').close()
continue
# Get final energy from OSZICAR or Vasprun. Vasprun is better but OSZICAR is much
# faster and works fine is you separately check for convergence, sanity of
# magnetic moments, structure geometry
with open(os.path.join(root, 'OUTCAR')) as outfile:
outcar_string = outfile.read()
if 'reached required accuracy' not in outcar_string:
print(
'Entry {} did not converge to required accuracy. Skipping.'
.format(root))
open(os.path.join(root, 'failed'), 'a').close()
continue
TotE = Oszicar(os.path.join(root, 'OSZICAR')).final_energy
# Checking convergence
Mag = []
for SiteInd, Site in enumerate(relaxed_struct.sites):
Mag.append(np.abs(Out.magnetization[SiteInd]['tot']))
new_entry = {}
new_entry['input_structure'] = input_struct.as_dict()
new_entry['relaxed_structure'] = relaxed_struct.as_dict()
new_entry['relaxed_deformed'] = relaxed_deformed.as_dict()
new_entry['total_energy'] = TotE
new_entry['magmoms'] = Mag
new_entry['matrix'] = matrix
if os.path.isfile(os.path.join(parent_parent_root, 'axis')):
with open(os.path.join(parent_parent_root,
'axis')) as axisfile:
axis = json.load(axisfile)
if 'axis' not in new_entry:
new_entry['axis'] = axis
new_unassigned_strs.append((compstring, root, new_entry))
if len(new_unassigned_strs) == 0:
print('No new structures appeared. Calcdata will not be updated.')
return
#Charge assignment
if self.is_charged_ce:
relaxed_deformed_pool = []
relaxed_strs_pool = []
mags = []
roots = []
energies = []
comps = []
inputs = []
mats = []
if 'axis' in new_unassigned_strs[0][2]:
axis = []
for compstring, root, new_entry in new_unassigned_strs:
# Out=Outcar(os.path.join(root,'OUTCAR'))
Mag = new_entry['magmoms']
relaxed_struct = Structure.from_dict(
new_entry['relaxed_structure'])
relaxed_deformed = Structure.from_dict(
new_entry['relaxed_deformed'])
# Throw out structures where oxidation states don't make charge balanced.
mags.append(Mag)
roots.append(root)
relaxed_strs_pool.append(relaxed_struct)
relaxed_deformed_pool.append(relaxed_deformed)
comps.append(compstring)
inputs.append(Structure.from_dict(
new_entry['input_structure']))
energies.append(new_entry['total_energy'])
mats.append(new_entry['matrix'])
if 'axis' in new_entry:
axis.append(new_entry['axis'])
CA = ChargeAssign(relaxed_strs_pool, mags, algo=self.assign_algo)
relaxed_strs_assigned = CA.assigned_structures
relaxed_deformed_assigned = CA.extend_assignments(
relaxed_deformed_pool, mags)
for i in range(len(inputs)):
if relaxed_strs_assigned[
i] is not None and relaxed_deformed_assigned[
i] is not None:
# Checking whether structure can be mapped to corr function.
# This is out deformation tolerance.
try:
if mats[i] is not None:
cesup = self.ce.supercell_from_matrix(mats[i])
corr = cesup.corr_from_structure(
relaxed_deformed_assigned[i])
else:
corr = self.ce.corr_from_structure(
relaxed_deformed_assigned[i])
except:
print(
"Entry {} too far from original lattice. Skipping."
.format(roots[i]))
open(os.path.join(roots[i], 'failed'), 'a').close()
continue
assigned_entry = {}
assigned_entry['input_structure'] = inputs[i].as_dict()
assigned_entry[
'relaxed_structure'] = relaxed_strs_assigned[
i].as_dict()
assigned_entry[
'relaxed_deformed'] = relaxed_deformed_assigned[
i].as_dict()
assigned_entry['matrix'] = mats[i]
assigned_entry['total_energy'] = energies[i]
assigned_entry['magmoms'] = mags[i]
if 'axis' in new_unassigned_strs[0][2]:
assigned_entry['axis'] = axis[i]
self.calcdata['compositions'][comps[i]].append(
assigned_entry)
print('Entry {} accepted!'.format(roots[i]))
open(os.path.join(roots[i], 'accepted'), 'a').close()
n_matched += 1
else:
print("Entry {} can not be assigned. Skipping.".format(
roots[i]))
open(os.path.join(roots[i], 'failed'), 'a').close()
continue
else:
print('Doing non charged ce.')
for compstring, root, new_entry in new_unassigned_strs:
# Checking whether structure can be mapped to corr function.
# This is out deformation tolerance.
try:
if new_entry['matrix'] is not None:
cesup = self.ce.supercell_from_matrix(
new_entry['matrix'])
corr = cesup.corr_from_structure(
Structure.from_dict(new_entry['relaxed_defromed']))
else:
corr = self.ce.corr_from_structure(
Structure.from_dict(new_entry['relaxed_defromed']))
except:
print("Entry {} too far from original lattice. Skipping.".
format(root))
open(os.path.join(root, 'failed'), 'a').close()
continue
self.calcdata['compositions'][compstring].append(new_entry)
open(os.path.join(root, 'accepted'), 'a').close()
n_matched += 1
# Data already deduplicated!
print(
'{}/{} structures matched in this run. Parsed vasp data will be saved into {}.'
.format(n_matched, n_inputs, self.calc_data_file))
def write_files(self):
with open(self.calc_data_file, 'w') as Fout:
json.dump(self.calcdata, Fout)
#with open(self.ce_file,'w') as Fout:
#d = self.ECIG.as_dict()
#for key,val in d.items():
# print('key {} is of type {}'.format(key,type(val)))
#json.dump(d,Fout)
# For any msonable, use dumpfn to save your time!
dumpfn(self.ECIG, self.ce_file)
@classmethod
def from_settings(cls, setting_file='analyzer.mson'):
if os.path.isfile(setting_file):
with open(setting_file, 'r') as fs:
settings = json.load(fs)
else:
settings = {}
return cls.from_dict(settings)
@classmethod
def from_dict(cls, settings):
if 'vaspdir' in settings: vaspdir = settings['vaspdir']
else: vaspdir = 'vasp_run'
if 'prim_file' in settings: prim_file = settings['prim_file']
else: prim_file = 'prim.cif'
if 'calc_data_file' in settings:
calc_data_file = settings['calc_data_file']
else:
calc_data_file = 'calcdata.mson'
if 'ce_file' in settings: ce_file = settings['ce_file']
else: ce_file = 'ce.mson'
if 'ce_radius' in settings: ce_radius = settings['ce_radius']
else: ce_radius = None
if 'max_de' in settings: max_de = settings['max_de']
else: max_de = 100
if 'max_ew' in settings: max_ew = settings['max_ew']
else: max_ew = 3
if 'sm_type' in settings: sm_type = settings['sm_type']
else: sm_type = 'pmg_sm'
if 'ltol' in settings: ltol = settings['ltol']
else: ltol = 0.2
if 'stol' in settings: stol = settings['stol']
else: stol = 0.15
if 'angle_tol' in settings: angle_tol = settings['angle_tol']
else: angle_tol = 5
if 'solver' in settings: solver = settings['solver']
else: solver = 'cvxopt_l1'
if 'basis' in settings: basis = settings['basis']
else: basis = '01'
if 'weight' in settings: weight = settings['weight']
else: weight = 'unweighted'
if 'assign_algo' in settings: assign_algo = settings['assign_algo']
else: assign_algo = 'mag'
return cls(vaspdir=vaspdir,prim_file=prim_file,calc_data_file=calc_data_file,ce_file = ce_file, ce_radius=ce_radius,\
max_de = max_de, max_ew = max_ew, sm_type = sm_type, ltol = ltol, stol = stol, angle_tol = angle_tol,\
solver = solver, basis = basis, weight = weight, assign_algo=assign_algo)
def as_dict(self):
settings = {}
settings['vaspdir'] = self.vaspdir
settings['prim_file'] = self.prim_file
settings['calc_data_file'] = self.calc_data_file
settings['ce_file'] = self.ce_file
settings['ce_radius'] = self.ce_radius
settings['max_de'] = self.max_de
settings['max_ew'] = self.max_ew
settings['sm_type'] = self.sm_type
settings['ltol'] = self.ltol
settings['stol'] = self.stol
settings['angle_tol'] = self.angle_tol
settings['solver'] = self.solver
settings['basis'] = self.basis
settings['weight'] = self.weight
settings['assign_algo'] = self.assign_algo
return settings
def write_settings(self, settings_file='analyzer.mson'):
print('Writing anlyzer settings to {}'.format(settings_file))
with open(settings_file, 'w') as fout:
json.dump(self.as_dict(), fout)
def _assimilate_from_cif(self, cif_path):
# capture any warnings generated by parsing cif file
file_ID = cif_path.split('/')[-1].split(".")[0]
cif_meta = {}
with warnings.catch_warnings(record=True) as w:
cif_parser = CifParser(cif_path)
for warn in w:
if 'cifwarnings' in cif_meta:
cif_meta['cifwarnings'].append(str(warn.message))
else:
cif_meta['cifwarnings'] = [str(warn.message)]
logger.warning('{}: {}'.format(file_ID, warn.message))
cif_dict = cif_parser.as_dict()
orig_id = list(cif_dict.keys())[0]
easy_dict = cif_dict[orig_id]
if '_chemical_name_mineral' in easy_dict:
cif_meta['min_name'] = easy_dict['_chemical_name_mineral']
if '_chemical_name_systematic' in easy_dict:
cif_meta['chem_name'] = easy_dict['_chemical_name_systematic']
if '_cell_measurement_pressure' in easy_dict:
cif_meta['pressure'] = float(
easy_dict['_cell_measurement_pressure']) / 1000
else:
cif_meta['pressure'] = .101325
with warnings.catch_warnings(record=True) as w:
try:
struc = cif_parser.get_structures()[0]
except ValueError as err:
# if cif parsing raises error, write icsd_id to Error_Record and do NOT add structure to mongo database
logger.error(
file_ID + ': {}'.format(err) +
"\nDid not insert structure into Mongo Collection")
with open('Error_Record', 'a') as err_rec:
err_rec.write(str(file_ID) + ': {}\n'.format(err))
err_rec.close()
else:
references = self.bibtex_from_cif(cif_path)
history = [{
'name': 'ICSD',
'url': 'https://icsd.fiz-karlsruhe.de/',
'description': {
'id': file_ID
}
}]
cif_meta['references'] = references
cif_meta['history'] = history
atomate_meta = get_meta_from_structure(struc)
# data['nsites'] = meta['nsites']
# data['elements'] = meta['elements']
# data['nelements'] = meta['nelements']
# data['formula'] = meta['formula']
# data['formula_reduced'] = meta['formula_pretty']
# data['formula_reduced_abc'] = meta['formula_reduced_abc']
# data['formula_anonymous'] = meta['formula_anonymous']
# data['chemsys'] = meta['chemsys']
# data['is_valid'] = meta['is_valid']
# data['is_ordered'] = meta['is_ordered']
# unfortunately any warnings are logged after any errors. Not too big of an issue
for warn in w:
if 'cifwarnings' in cif_meta:
cif_meta['cifwarnings'].append(str(warn.message))
else:
cif_meta['cifwarnings'] = [str(warn.message)]
logger.warning('{}: {}'.format(file_ID, warn.message))
return (struc, cif_meta, atomate_meta)
def assimilate(self,
path,
dbhost='localhost',
dbport=27017,
dbname='ICSD',
collection_name='ICSD_files',
store_mongo=True):
"""
Assimilate data in a directory path into a pymatgen object. Because of
the quirky nature of Python"s multiprocessing, the object must support
pymatgen's as_dict() for parallel processing.
Args:
path: directory path
Returns:
An assimilated object
"""
if store_mongo:
client = MongoClient(dbhost, dbport)
db = client[dbname]
col = db[collection_name]
data = {}
files = os.listdir(path)
file_ID = path.split('/')[-1]
print(file_ID)
data['icsd_id'] = int(file_ID)
#data['cifwarnings'] = []
cif_path = os.path.join(path, file_ID + '.cif')
# capture any warnings generated by parsing cif file
with warnings.catch_warnings(record=True) as w:
cif_parser = CifParser(cif_path)
for warn in w:
if 'cifwarnings' in data:
data['cifwarnings'].append(str(warn.message))
else:
data['cifwarnings'] = [str(warn.message)]
logger.warning('{}: {}'.format(file_ID, warn.message))
cif_dict = cif_parser.as_dict()
orig_id = list(cif_dict.keys())[0]
easy_dict = cif_dict[orig_id]
if '_chemical_name_mineral' in easy_dict:
data['min_name'] = easy_dict['_chemical_name_mineral']
if '_chemical_name_systematic' in easy_dict:
data['chem_name'] = easy_dict['_chemical_name_systematic']
if '_cell_measurement_pressure' in easy_dict:
data['pressure'] = float(
easy_dict['_cell_measurement_pressure']) / 1000
else:
data['pressure'] = .101325
with warnings.catch_warnings(record=True) as w:
try:
struc = cif_parser.get_structures()[0]
except ValueError as err:
# if cif parsing raises error, write icsd_id to Error_Record and do NOT add structure to mongo database
logger.error(
file_ID + ': {}'.format(err) +
"\nDid not insert structure into Mongo Collection")
with open('Error_Record', 'a') as err_rec:
err_rec.write(str(file_ID) + ': {}\n'.format(err))
err_rec.close()
else:
authors = 'Donny Winston<*****@*****.**>, Joseph Palakapilly<*****@*****.**>'
references = self.bibtex_from_cif(cif_path)
history = [{
'name': 'ICSD',
'url': 'https://icsd.fiz-karlsruhe.de/',
'description': {
'icsd_id': file_ID
}
}]
snl = StructureNL(struc,
authors=authors,
references=references,
history=history)
data['snl'] = snl.as_dict()
meta = get_meta_from_structure(struc)
data['nsites'] = meta['nsites']
data['elements'] = meta['elements']
data['nelements'] = meta['nelements']
data['formula'] = meta['formula']
data['formula_reduced'] = meta['formula_pretty']
data['formula_reduced_abc'] = meta['formula_reduced_abc']
data['formula_anonymous'] = meta['formula_anonymous']
data['chemsys'] = meta['chemsys']
data['is_valid'] = meta['is_valid']
data['is_ordered'] = meta['is_ordered']
#unfortunately any warnings are logged after any errors. Not too big of an issue
for warn in w:
if 'cifwarnings' in data:
data['cifwarnings'].append(str(warn.message))
else:
data['cifwarnings'] = [str(warn.message)]
logger.warning('{}: {}'.format(file_ID, warn.message))
if 'snl' in data:
if store_mongo:
col.update_one({'icsd_id': int(file_ID)}, {'$set': data},
upsert=True)
return data
