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from pyxtal import pyxtal iters = 100 for i in range(iters): c = pyxtal() #c.from_random(3, 191, ['C'], [18], sites=[['6j', '6j', '6k']], factor=1.0) c.from_random(3, 204, ['C'], [90], sites=[['16f', '16f', '16f', '16f', '16f', '8c', '2a']], factor=1.2) print(i, c.lattice)
Takes long time to find the wp for the given sites.
The text was updated successfully, but these errors were encountered:
set_sites(self, sites) If site info is provided, call it only once.
134 def set_sites(self, sites): 135 """ 136 initialize Wyckoff sites 137 138 Args: 139 sites: list 140 """ 141 # Symmetry sites 142 self.sites = {} 143 for i, specie in enumerate(self.species): 144 if sites is not None and sites[i] is not None and len(sites[i])>0: 145 self._check_consistency(sites[i], self.numIons[i]) 146 if type(sites[i]) is dict: 147 self.sites[specie] = [] 148 for item in sites[i].items(): 149 self.sites[specie].append({item[0]: item[1]}) 150 else: 151 self.sites[specie] = sites[i] 152 else: 153 self.sites[specie] = None
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Largely fixed. May improve merge function later if necessary.
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Takes long time to find the wp for the given sites.
The text was updated successfully, but these errors were encountered: