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Full dihedral compatibility #66

Merged
merged 29 commits into from
Oct 15, 2020
Merged

Full dihedral compatibility #66

merged 29 commits into from
Oct 15, 2020

Commits on Sep 22, 2020

  1. Update releasehistory.rst

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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  2. Update releasehistory.rst

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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  3. Extend dihedral compatibility

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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  4. Minor bug fix

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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  5. Minor change in the format of the new Impact file

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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  6. Fix wrong format when including phase constant to Impact file

    @martimunicoy
    martimunicoy committed Sep 22, 2020
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Commits on Sep 23, 2020

  1. Incorporation of phase constant to dihedral plot

    @martimunicoy
    martimunicoy committed Sep 23, 2020
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Commits on Oct 15, 2020

  1. Add core constraints example

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  2. Class to constrain atom in core

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  3. Tests for core constraint utility

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  4. Update docstring examples

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  5. Minor fix in an exception raising

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  6. Merge branch 'master' into molecular_graph_with_constrained_core

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  7. Update releasehistory.rst

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  8. Merge pull request #62 from martimunicoy/molecular_graph_with_constra… 

    …ined_core

Molecular graph with constrained core
    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  9. Allow multiple atom constraints

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  10. Merge branch 'molecular_graph_with_constrained_core' of https://githu… 

    …b.com/martimunicoy/offpele into molecular_graph_with_constrained_core
    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  11. Add side chain perturbation example

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  12. Update releasehistory.rst

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  13. Merge pull request #63 from martimunicoy/molecular_graph_with_constra… 

    …ined_core

Enhancements to molecular graph with constrained core
    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  14. Minor corrections related with dihedrals

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    martimunicoy committed Oct 15, 2020
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  15. Add test for non standard dihedrals

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    martimunicoy committed Oct 15, 2020
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  16. Merge branch 'full_dihedral_compatibility' of https://github.com/mart… 

    …imunicoy/offpele into full_dihedral_compatibility
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    martimunicoy committed Oct 15, 2020
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  17. Update releasehistory.rst

    @martimunicoy
    martimunicoy committed Oct 15, 2020
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  18. Remove idivf restriction for propers

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    martimunicoy committed Oct 15, 2020
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  19. Add 5 to accepted periodicity values

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    martimunicoy committed Oct 15, 2020
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  20. Merge branch 'full_dihedral_compatibility' of https://github.com/mart… 

    …imunicoy/offpele into full_dihedral_compatibility
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  21. Handle inconsistency of test_conformer_setter

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    martimunicoy committed Oct 15, 2020
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  22. Minor fix

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    martimunicoy committed Oct 15, 2020
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