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MaterSim / PyXtal

A code to generate atomic structure with symmetry
MIT License
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Bug in charmm calculator #271

Closed qzhu2017 closed 1 week ago

qzhu2017 commented 3 weeks ago

It seems that sometimes it returns a very large number for the xyz coordinates

(htocsp) [qzhu8@str-i2 calc]$ head xafpay02-g149-p284*.crd
* NONE *
*  DATE:     8/23/24     13: 6:10      CREATED BY USER: qzhu8
*
   86
    1    1 UNL  C   -678.279001498.15843-650.14784 MAIN 1      0.00000
    2    1 UNL  C1  -483.671441068.57999-463.63395 MAIN 1      0.00000
    3    1 UNL  C2  -392.59592 867.68329-376.36775 MAIN 1      0.00000
    4    1 UNL  C3  -492.949711089.35266-472.56998 MAIN 1      0.00000
    5    1 UNL  C4  -692.258471529.30672-663.58814 MAIN 1      0.00000
    6    1 UNL  C5  -782.292301727.90243-749.85614 MAIN 1      0.00000
qzhu2017 commented 3 weeks ago

to simplify pyxtal/wyckoff_site.py def update(self, coords=None, lattice=None, absolute=False, update_mol=True)