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Adding a fix setforce/spin to the SPIN package #1424

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merged 4 commits into from Apr 25, 2019

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@julient31
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commented Apr 10, 2019

Summary

  • adding a fix setforce/spin to the SPIN package
  • correcting a small bug in fix nve/spin
  • updated the Howto_spin file in the documentation

Related Issues

  • improvement of the spin package
  • correction of a small bug in fix/nve/spin related to the way the grow() functions were used.

Author(s)

Julien Tranchida, Sandia National Labs, jtranch@sandia.gov

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

N/A

Implementation Notes

  • the fix setforce/spin was created as a child class of setforce. It just needed the redefinition of two methods, and the creation of one method (called from fix/nve/spin).

Post Submission Checklist

Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply

  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • One or more example input decks are included

Further Information, Files, and Links

julient31 added some commits Apr 8, 2019

Commit JT 040819
- corrected bug in fix nve/spin (init tables with grow)
- start work for fix setforce/spin
Commit JT 040919
- first working version of setforce
- modified fix nve/spin to account for it
Commit JT 041019
- corrected setforce/spin
- added an example
- added the documentation (in setforce)
- updated the Howto_spin documentation
Commit2 JT 041019
- correct spelling in Howto_spin.txt
@julient31

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commented Apr 10, 2019

I did not create a full documentation page for the new fix, but only updated the setforce doc page (as it is almost the same function, it just sets the magnetic forces instead of the mechanical ones). Let me know if you would like me to create a distinct doc page instead.
I also added this fix in the Howto_spin doc page.

@akohlmey akohlmey requested review from athomps and sjplimp Apr 24, 2019

@akohlmey akohlmey self-assigned this Apr 24, 2019

@akohlmey akohlmey added this to the Stable Release Spring 2019 milestone Apr 24, 2019

@athomps
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All of these changes are fairly minor and are limited to src/SPIN files.

@sjplimp
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left a comment

ok

@akohlmey akohlmey merged commit c55174a into lammps:master Apr 25, 2019

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