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Makebonds molecule #234

Closed
wants to merge 11 commits into from
Closed

Makebonds molecule #234

wants to merge 11 commits into from

Commits on Mar 4, 2020

  1. Added multiprocessing to run_system method of Processor class

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  2. Fixed checking for the nproc attribute

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  3. Setting nproc in the class attribute now

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  4. Added a test for multiprocessing

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  5. Changed make_bonds to work on one molecule instead of a system.

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  6. Moved around code in the run_system method of MakeBonds to use the ru… 

    …n_system method of the Processor base class.
    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  7. Moved altered make_bonds function to run_molecule method of MakeBonds

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  8. Added CLI flag "nproc" to optionally enable multiprocessing

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  9. Fixed some mistakes

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  10. Fixed checking for nproc here as well

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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  11. Setting nproc in the class attribute now

    Matthijs Tadema authored and Matthijs Tadema committed Mar 4, 2020
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