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qzhu2017 / PyXtal

A code to generate atomic structure with symmetry
MIT License
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a bug in block #182

Closed qzhu2017 closed 2 years ago

qzhu2017 commented 2 years ago 
from pyxtal import pyxtal

for i in range(100):
    print(i)
    s = pyxtal(molecular=True)
    s.from_random(3, 7, ['C1=CC=CC=CC=CC=CC=CC=CC=CC=C1.smi'], [2], block='ANULEN', num_block=2)
    s.optimize_lattice()
    if s.check_short_distances():
        print(s)
        break
(base) qiangzhu@Qiangs-MBP-2 PyXtal (master) $ python 0.py 

0
1
Traceback (most recent call last):
  File "0.py", line 7, in <module>
    s.optimize_lattice()
  File "/Users/qiangzhu/Desktop/github/PyXtal/pyxtal/__init__.py", line 1151, in optimize_lattice
    self.transform(trans, lattice)
  File "/Users/qiangzhu/Desktop/github/PyXtal/pyxtal/__init__.py", line 1278, in transform
    sites[j].type = site.type
AttributeError: 'mol_site' object has no attribute 'type'