Révision 25e7e44b modules/calculation.py
b/modules/calculation.py | ||
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172 | 172 |
if cell is not False and np.linalg.det(cell) != 0.0: |
173 | 173 |
conf.pbc = True |
174 | 174 |
conf.cell = cell |
175 |
conf.center() |
|
175 | 176 |
elif np.linalg.det(conf.cell) == 0: |
176 | 177 |
err_msg = "Cell is not defined" |
177 | 178 |
logger.error(err_msg) |
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