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Collected small changes and fixes for the next patch release #2239

Merged
merged 24 commits into from
Jul 20, 2020
Merged

Collected small changes and fixes for the next patch release #2239

merged 24 commits into from
Jul 20, 2020

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akohlmey
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@akohlmey akohlmey commented Jul 17, 2020 •
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Summary

This pull request combines various small changes to silence compiler warnings, remove dead code and refactor APIs to make better and more efficient use of std::string.

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

The following individual changes are included:

  • remove dead code in recently added or modified files
  • some cosmetic changes. closes Update dihedral_charmm.cpp #2243
  • silence (some) compiler warnings about unused parameters
  • make more use of const char * pointers in APIs so we need fewer const casts.
  • skip death tests when using OpenMPI without exceptions
  • workaround for using fmtlib with Intel compilers on MacOS
  • refactor fix tune/kspace and fix some related initialization issues. make it suffix compatible. also make it work for pair styles that don't have MSM support.

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
  • 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.

@akohlmey akohlmey added this to the Stable Release Summer 2020 milestone Jul 17, 2020
@akohlmey akohlmey self-assigned this Jul 17, 2020
@akohlmey
add convenience function to allow variable->set() command with a sing…
b3bd369 
…le string argument
@akohlmey
when processing quoted strings, the quotes need to be removed
0748b12
@akohlmey
bugfix: reorder instructions
65f9c1a
@akohlmey
silence compiler warnings
95c215d
@akohlmey
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps in…
c5698ac 
…to collected-small-changes
@akohlmey
work around issue of the Intel compiler disguising as clang on macos
eff159b
@akohlmey
accept const std::string as argument in Group::find()
bf5c1db
@akohlmey
consistently skip death tests at runtime when using OpenMPI without e…
e0200cf 
…xceptions
@akohlmey
update output formatting of info command
40a0530
@akohlmey
update test
894a7e4
@akohlmey
silence compiler warning
262ce37
@akohlmey
need to setup bins again if binning style has be reset
0008c0e
@akohlmey
for ewald we also have evflag_atom that needs to be initialized
b162cef
@akohlmey
refactor fix tune/kspace
78cfd3f 
- make use of std::string to simplify code
- skip over trying MSM, if no suitable pair style present
@akohlmey akohlmey marked this pull request as ready for review July 19, 2020 16:27
@akohlmey akohlmey requested a review from junghans as a code owner July 19, 2020 16:27
@akohlmey akohlmey merged commit 6d70c39 into lammps:master Jul 20, 2020
@akohlmey akohlmey deleted the collected-small-changes branch July 20, 2020 15:35
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Reviewers

@sjplimp sjplimp sjplimp approved these changes

@junghans junghans Awaiting requested review from junghans

@rbberger rbberger Awaiting requested review from rbberger

@stanmoore1 stanmoore1 Awaiting requested review from stanmoore1

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@akohlmey akohlmey

Labels
kspace_package maintenance unittest_feature
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Milestone
Stable Release Fall 2020
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3 participants
@akohlmey @sjplimp @rbberger