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Bonds #41

Merged
merged 10 commits into from
Apr 23, 2024
Merged

Bonds #41

merged 10 commits into from
Apr 23, 2024

Commits on Mar 21, 2024

  1. New implementation for the function define_bonds() and the correspond… 

    …ing test script (old_pyMBE.py is just a copy of the current version of pyMBE)
    @pinedaps
    pinedaps committed Mar 21, 2024
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Commits on Apr 17, 2024

  1. The function define.bond will work by providing the type_bond, a dict… 

    …ionary with the bond parameters and a list of particle pairs
    @pinedaps
    pinedaps committed Apr 17, 2024
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Commits on Apr 18, 2024

  1. Merge conflicts solved

    @pinedaps
    pinedaps committed Apr 18, 2024
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  2. Implemetation of new define_bond function in the sample scripts, test… 

    …suite and tutorials
    @pinedaps
    pinedaps committed Apr 18, 2024
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Commits on Apr 19, 2024

  1. Implementation of Raise ValueError when missing some of the parameter… 

    …s in the bond_parameters dict, further corrections in the tutorials and New implementation of the unit test for the define_bond
    @pinedaps
    pinedaps committed Apr 19, 2024
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Commits on Apr 20, 2024

  1. Additional test for define_default_bond function implemented

    @pinedaps
    pinedaps committed Apr 20, 2024
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Commits on Apr 22, 2024

  1. Merge branch 'pyMBE-dev:main' into bonds

    @pinedaps
    pinedaps authored Apr 22, 2024
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  2. Changing olf nomenclature in the new tests

    @pinedaps
    pinedaps committed Apr 22, 2024
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  3. Changing define_default_bond by define_bond funtion and deleting the … 

    …check of mandatory use of r_0 in FENE bonds
    @pinedaps
    pinedaps committed Apr 22, 2024
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Commits on Apr 23, 2024

  1. Add test for bonds to CI, add additional checks to test, adapt load_i… 

    …nteractions to new behaviour, adapt parameters files
    @pm-blanco
    pm-blanco committed Apr 23, 2024
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