Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

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
    Configuration menu
    Copy the full SHA
    52a2063 View commit details
    Browse the repository at this point in the history

  2. Create PairPotentialExpandedGaussian.cc

    @josephburkhart
    josephburkhart committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    866db90 View commit details
    Browse the repository at this point in the history

  3. Create PairPotentialExpandedGaussian.h

    @josephburkhart
    josephburkhart committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    13bcab1 View commit details
    Browse the repository at this point in the history

  4. Create expanded_gaussian.py

    @josephburkhart
    josephburkhart committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    8383b84 View commit details
    Browse the repository at this point in the history

  5. Create test_pair_expanded_gaussian.py

    @josephburkhart
    josephburkhart committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    9659523 View commit details
    Browse the repository at this point in the history

Commits on Jun 13, 2024

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

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    891b730 View commit details
    Browse the repository at this point in the history

  2. Update C++ class header params to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    5cac99a View commit details
    Browse the repository at this point in the history

  3. Update C++ class energy method to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    b684f33 View commit details
    Browse the repository at this point in the history

  4. Update python class docstring

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    a24f6e4 View commit details
    Browse the repository at this point in the history

  5. Update python class params to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    b8ac72e View commit details
    Browse the repository at this point in the history

  6. Remove duplicate test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    32238db View commit details
    Browse the repository at this point in the history

  7. Update invalid params for tests

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    4321731 View commit details
    Browse the repository at this point in the history

  8. Update tests' energy calculation to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    35e1ae8 View commit details
    Browse the repository at this point in the history

  9. Update test params to suit EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    494e0ed View commit details
    Browse the repository at this point in the history

  10. Add EG import to __init__.py

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    40a4117 View commit details
    Browse the repository at this point in the history

  11. Add EG to documentation

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    a0600c1 View commit details
    Browse the repository at this point in the history

  12. Add missing auxiliary function

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    6452645 View commit details
    Browse the repository at this point in the history

  13. Add missing export

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    edfca6e View commit details
    Browse the repository at this point in the history

  14. Fix missing export

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    6a42b65 View commit details
    Browse the repository at this point in the history

  15. Add missing parameter in test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    1d33032 View commit details
    Browse the repository at this point in the history

  16. Add missing parameter to test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    c1dac23 View commit details
    Browse the repository at this point in the history

  17. Refactor pre-computed class attributes to match LJ

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    61ebd04 View commit details
    Browse the repository at this point in the history

  18. Refactor energy calculation to match MD

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    6f6c04d View commit details
    Browse the repository at this point in the history

  19. Fix typo in single pair potential test

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    120e78c View commit details
    Browse the repository at this point in the history

  20. Revise multi-potential test to match EG definition

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    b8df89d View commit details
    Browse the repository at this point in the history

  21. Fix variable scoping error

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    0d11fdb View commit details
    Browse the repository at this point in the history

  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
    Configuration menu
    Copy the full SHA
    91495a1 View commit details
    Browse the repository at this point in the history

  23. Reformat docstrings to match line length restrictions

    @josephburkhart
    josephburkhart committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    05a0f84 View commit details
    Browse the repository at this point in the history

  24. [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
    Configuration menu
    Copy the full SHA
    f20215f View commit details
    Browse the repository at this point in the history

Commits on Jun 14, 2024

  1. Shorten interaction parameters in test to satisfy MPI requirements

    @josephburkhart
    josephburkhart committed Jun 14, 2024
    Configuration menu
    Copy the full SHA
    65645aa View commit details
    Browse the repository at this point in the history

Commits on Jul 10, 2024

  1. Save expected results to variables

    @josephburkhart
    josephburkhart committed Jul 10, 2024
    Configuration menu
    Copy the full SHA
    3fed0c7 View commit details
    Browse the repository at this point in the history

Commits on Jul 11, 2024

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

    @josephburkhart
    josephburkhart committed Jul 11, 2024
    Configuration menu
    Copy the full SHA
    0b7ded8 View commit details
    Browse the repository at this point in the history

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

    @joaander
    joaander committed Jul 11, 2024
    Configuration menu
    Copy the full SHA
    05f5a32 View commit details
    Browse the repository at this point in the history

  3. Ensure that sigma is positive.

    @joaander
    joaander authored Jul 11, 2024
    Configuration menu
    Copy the full SHA
    bcb6d68 View commit details
    Browse the repository at this point in the history