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Collected small changes and fixes #2678

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merged 21 commits into from
Mar 29, 2021

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@akohlmey akohlmey commented Mar 22, 2021

Summary

This pull request combines a few bug fixes and multiple local/simple refactoring changes to increase code reuse.
In total this PR removes over 2200 lines of code by simplification or code reuse.

Related Issue(s)

Fixes #2676

Author(s)

Axel Kohlmeyer, Temple U

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

No known issues.

Implementation Notes

This PR contains the following individual changes:

  • correct documentation of angle style cosine/periodic
  • correctly attribute angle style cosine/squared as used in DREIDING
  • make dihedral style table/cut a derived class of dihedral style table and remove redundant code
  • consolidate documentation for dihedral styles table and table/cut into one file
  • fix various typos in the manual
  • simplify code using utils::strdup() and related
  • reorder include files in some .cpp files
  • major simplification of temperature/pressure/ke/pe compute creation in thermostat/barostat and related fixes.

Post Submission Checklist

  • 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
  • Suitable tests have been added to the unittest tree.
  • A package specific README file has been included or updated
  • One or more example input decks are included

@akohlmey akohlmey added this to the Stable Release Spring 2021 milestone Mar 22, 2021
@akohlmey akohlmey self-assigned this Mar 22, 2021
@akohlmey akohlmey added refactor test_for_regression Enable to trigger regression tests test_runs Enable to trigger run tests and removed test_for_regression Enable to trigger regression tests test_runs Enable to trigger run tests labels Mar 27, 2021
@akohlmey akohlmey added test_for_regression Enable to trigger regression tests test_runs Enable to trigger run tests and removed test_for_regression Enable to trigger regression tests labels Mar 29, 2021
@akohlmey akohlmey removed the test_runs Enable to trigger run tests label Mar 29, 2021
@akohlmey akohlmey added test_for_regression Enable to trigger regression tests test_runs Enable to trigger run tests and removed test_for_regression Enable to trigger regression tests test_runs Enable to trigger run tests labels Mar 29, 2021
@akohlmey akohlmey marked this pull request as ready for review March 29, 2021 13:17
@akohlmey akohlmey merged commit 180d289 into lammps:master Mar 29, 2021
@akohlmey akohlmey deleted the collected-small-changes branch March 29, 2021 18:05
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Successfully merging this pull request may close these issues.

[BUG] Documentation of angle_style cosine/periodic differs from implementation
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