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Re^2: automatic removal of the bad shells

alex
yakovenko.alexander@gmail.com


Thanks Thom... it means a lot more work for me :(.

P.S. Just if the developers are interested in users feedbacks, the option is what personally I will be very happy to see implemented in a new firefly.


On Thu Aug 7 '14 10:33am, Thomas Pijper wrote
---------------------------------------------
>Dear Alex,

>There is currently no way to remove shells automatically.
>
>
>Kind regards,
>Thom
>
>
>
>On Wed Aug 6 '14 9:02pm, alex wrote
>-----------------------------------
>>Dear colleagues,
>>Is there any way to force firefly automatically remove shells that (probably) cause linear dependences? A good way is described in the documentation: algorithm is simple bit it requires human intervention so it is overwhelming for significant amount of jobs.
>>Thanks for the hits,
>>Alex
>>


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