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Fixed error in compute snap for quadratic and add log files for regre… #1796

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merged 1 commit into from Dec 13, 2019

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athomps commented Dec 3, 2019

…ssion testing

Summary

This is a minor change to recently added compute snap command

Related Issues

None

Author(s)

Aidan Thompson

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

None

Implementation Notes

This change only affects users of compute snap with the non-default option quadraticflag. I added 4 standard log output files for regression testing (np=1/4, quadratic=0/1).

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
  • The feature has been verified to work with the CMake based build system
  • A package specific README file has been included or updated
  • One or more example input decks are included

Further Information, Files, and Links

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@athomps athomps requested a review from rbberger Dec 3, 2019
@rbberger rbberger added the bugfix label Dec 10, 2019
@rbberger rbberger assigned rbberger and unassigned akohlmey Dec 13, 2019
@rbberger rbberger merged commit 6c3161c into lammps:master Dec 13, 2019
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