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Tests and Bugfixes for the GB potential #3091

Merged
merged 20 commits into from
Aug 23, 2019
Merged

Tests and Bugfixes for the GB potential #3091

merged 20 commits into from
Aug 23, 2019

Commits on Aug 21, 2019

  1. Issue #2922: Refactoring energy tests gb potential

    @Kischy
    Kischy committed Aug 21, 2019
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  2. Issue #2922: Added tests for gb forces and corrected gay_berne.hpp. R… 

    …emoved condition.
    @Kischy
    Kischy committed Aug 21, 2019
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  3. Issue #2922: Added gb torque tests. Some refactoring

    @Kischy
    Kischy committed Aug 21, 2019
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  4. Issue #2922: Some refactoring

    @Kischy
    Kischy committed Aug 21, 2019
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  5. Issue #2922: Updated style to meet code formatting rules

    @Kischy
    Kischy committed Aug 21, 2019
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  6. #2922: Changed misleading variable name

    @Kischy
    Kischy committed Aug 21, 2019
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  7. Formatting

    @jngrad
    jngrad committed Aug 21, 2019
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Commits on Aug 22, 2019

  1. Refactor Gay-Berne force/energy kernels 

    * add extra intermediate variables
* use same variable names for identical or very similar
  intermediate quantities in the force/energy kernels
* simplify code logic with vector/scalar utility functions
    @jngrad
    jngrad committed Aug 22, 2019
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  2. #2922: Changed delta value

    @Kischy
    Kischy committed Aug 22, 2019
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  3. Resolved small merge conflict

    @Kischy
    Kischy committed Aug 22, 2019
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  4. Merge fixes of gay berne potential

    @Kischy
    Kischy committed Aug 22, 2019
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  5. #2922: 

    Added docstring to calc_derivative
changed delta value in test_gb
    @Kischy
    Kischy committed Aug 22, 2019
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  6. Merge branch 'python' into Bugfix_Tests_Gay_Berne_Issue_2922

    @Kischy
    Kischy authored Aug 22, 2019
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  7. #2922: 

    Changed calc_derivative to calc_partial_derivatives and moved it to
the test_gb function. Some refactoring
    @Kischy
    Kischy committed Aug 22, 2019
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  8. #2922: Applied styling rules

    @Kischy
    Kischy committed Aug 22, 2019
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Commits on Aug 23, 2019

  1. Rename gradient function

    @jngrad
    jngrad committed Aug 23, 2019
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  2. testsuite: improve readability of gradient calculation.

    @KaiSzuttor
    KaiSzuttor committed Aug 23, 2019
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  3. Merge branch 'Bugfix_Tests_Gay_Berne_Issue_2922' of github.com:Kischy… 

    …/espresso into Bugfix_Tests_Gay_Berne_Issue_2922
    @KaiSzuttor
    KaiSzuttor committed Aug 23, 2019
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  4. numpy as np.

    @KaiSzuttor
    KaiSzuttor committed Aug 23, 2019
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  5. testsuite: docstring.

    @KaiSzuttor
    KaiSzuttor committed Aug 23, 2019
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