Wang frenkel #1970
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Wang frenkel #1970
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Bumps the actions-version group with 2 updates: [mamba-org/setup-micromamba](https://github.com/mamba-org/setup-micromamba) and [softprops/action-gh-release](https://github.com/softprops/action-gh-release). Updates `mamba-org/setup-micromamba` from 2.0.0 to 2.0.2 - [Release notes](https://github.com/mamba-org/setup-micromamba/releases) - [Commits](mamba-org/setup-micromamba@617811f...06375d8) Updates `softprops/action-gh-release` from 2.0.9 to 2.1.0 - [Release notes](https://github.com/softprops/action-gh-release/releases) - [Changelog](https://github.com/softprops/action-gh-release/blob/master/CHANGELOG.md) - [Commits](softprops/action-gh-release@e7a8f85...01570a1) --- updated-dependencies: - dependency-name: mamba-org/setup-micromamba dependency-type: direct:production update-type: version-update:semver-patch dependency-group: actions-version - dependency-name: softprops/action-gh-release dependency-type: direct:production update-type: version-update:semver-minor dependency-group: actions-version ... Signed-off-by: dependabot[bot] <[email protected]>
Bumps the pip-version group with 2 updates: [ipython](https://github.com/ipython/ipython) and [numpy](https://github.com/numpy/numpy). Updates `ipython` from 8.29.0 to 8.30.0 - [Release notes](https://github.com/ipython/ipython/releases) - [Commits](ipython/ipython@8.29.0...8.30.0) Updates `numpy` from 2.1.2 to 2.1.3 - [Release notes](https://github.com/numpy/numpy/releases) - [Changelog](https://github.com/numpy/numpy/blob/main/doc/RELEASE_WALKTHROUGH.rst) - [Commits](numpy/numpy@v2.1.2...v2.1.3) --- updated-dependencies: - dependency-name: ipython dependency-type: direct:production update-type: version-update:semver-minor dependency-group: pip-version - dependency-name: numpy dependency-type: direct:production update-type: version-update:semver-patch dependency-group: pip-version ... Signed-off-by: dependabot[bot] <[email protected]>
…actions-trunk-patch-actions-version-bfa42ab09b Bump the actions-version group with 2 updates
…nk-patch-pip-version-d90aa5e57e Bump the pip-version group with 2 updates
Fix NEC integrators
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Description
This draft PR would add the Wang-Frenkel potential to hoomd (equation (2) in Wang & Frenkel, https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05445f).
Motivation and context
This is largely motivated by coarse-grained IDP models, specifically by MPIPI (https://www.nature.com/articles/s43588-021-00155-3), which uses this type of potential.
How has this been tested?
This is work in progress, unit tests will be added to hoomd. At the time of writing this draft PR, I would want some feedback on the implementation. Specifically, in eq (2) of Wang et al, the cutoff radius appears in the potential. I have chosen to change "r_c" there by an adjustable parameter.
As the potential requires calculation of arbitrary powers, which are integers, this has required addition of pow(float, int) in hoomdmath.
Checklist:
sphinx-doc/credits.rst) in the pull request source branch.CHANGELOG.rstfollowing the established format.