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Add expanded gaussian pair for hpmc #1817

Merged
merged 34 commits into from
Jul 11, 2024
Merged

Add expanded gaussian pair for hpmc #1817

merged 34 commits into from
Jul 11, 2024

Commits on Jun 12, 2024

  1. Update CMake lists

    @josephburkhart
    josephburkhart committed Jun 12, 2024
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  2. Create PairPotentialExpandedGaussian.cc

    @josephburkhart
    josephburkhart committed Jun 12, 2024
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  3. Create PairPotentialExpandedGaussian.h

    @josephburkhart
    josephburkhart committed Jun 12, 2024
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  4. Create expanded_gaussian.py

    @josephburkhart
    josephburkhart committed Jun 12, 2024
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  5. Create test_pair_expanded_gaussian.py

    @josephburkhart
    josephburkhart committed Jun 12, 2024
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Commits on Jun 13, 2024

  1. Replace Lennard-Jones variable names and text with Expanded Gaussian

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  2. Update C++ class header params to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  3. Update C++ class energy method to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  4. Update python class docstring

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  5. Update python class params to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  6. Remove duplicate test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  7. Update invalid params for tests

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  8. Update tests' energy calculation to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  9. Update test params to suit EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  10. Add EG import to __init__.py

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  11. Add EG to documentation

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  12. Add missing auxiliary function

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  13. Add missing export

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  14. Fix missing export

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  15. Add missing parameter in test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  16. Add missing parameter to test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  17. Refactor pre-computed class attributes to match LJ

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  18. Refactor energy calculation to match MD

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  19. Fix typo in single pair potential test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  20. Revise multi-potential test to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  21. Fix variable scoping error

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  22. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Jun 13, 2024
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  23. Reformat docstrings to match line length restrictions

    @josephburkhart
    josephburkhart committed Jun 13, 2024
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  24. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
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Commits on Jun 14, 2024

  1. Shorten interaction parameters in test to satisfy MPI requirements

    @josephburkhart
    josephburkhart committed Jun 14, 2024
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Commits on Jul 10, 2024

  1. Save expected results to variables

    @josephburkhart
    josephburkhart committed Jul 10, 2024
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Commits on Jul 11, 2024

  1. Merge branch 'trunk-minor' into Feature/Expanded-Gaussian-For-HPMC

    @josephburkhart
    josephburkhart committed Jul 11, 2024
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  2. Merge branch 'trunk-minor' into Feature/Expanded-Gaussian-For-HPMC

    @joaander
    joaander committed Jul 11, 2024
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  3. Ensure that sigma is positive.

    @joaander
    joaander committed Jul 11, 2024
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