def testCoordination(self):
doc, s = magres2dict(REAL_PATH + "data/magres_files/NaP_QE6.magres")
crystal = Crystal(doc, voronoi=True)
for atom in crystal:
print(atom, atom.coordination)
print(crystal.coordination_lists)
print(crystal.coordination_stats)
def testBondStats(self):
doc, s = magres2dict(REAL_PATH + "data/magres_files/NaP_QE6.magres")
crystal = Crystal(doc)
print(crystal.bonding_stats)
def testBondLengths(self):
doc, s = magres2dict(REAL_PATH + "data/magres_files/NaP_QE6.magres")
crystal = Crystal(doc)
print(crystal.bond_lengths)
def testVoronoi(self):
doc, s = magres2dict(REAL_PATH + "data/magres_files/NaP_QE6.magres")
crystal = Crystal(doc)
print(crystal.unique_sites)
def testFromMagres(self):
doc, s = magres2dict(REAL_PATH + "data/magres_files/NaP_QE6.magres")
crystal = Crystal(doc)
for atom in crystal:
print(atom, atom["chemical_shielding_iso"],
atom["chemical_shift_asymmetry"])