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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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makestr.py is generating the wrong structure #45

Closed nycmouli closed 7 years ago

nycmouli commented 7 years ago

In concentrated restricted enumeration, the makestr.py is creating the poscar file for the wrong structure. It's off by 3.

ex: python makestr.py 15 Generates poscar vasp.12

wsmorgan commented 7 years ago

The problem was that when concentrations are being restricted the code prints out the concentration restrictions to struct_enum.out. This offset the line count in the python scripts. The code has been fixed so that if the concentration check flag is True then the offset used to start counting the actual structures is adjusted by the number of elements present in the system.

wsmorgan commented 7 years ago

Fixed in revision 1.0.9.