Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Collected small fixes for the next patch release #1769

Merged
merged 12 commits into from Nov 18, 2019

Conversation

@akohlmey
Copy link
Member

akohlmey commented Nov 13, 2019

Summary

The pull request collects multiple small changes and corrections to be included into the next LAMMPS patch

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).

Implementation Notes

The following individual changes are included:

  • correct docs for bond style table about handling of output bounds table access
  • include embedding energy term in PairEAM::single() with support for USER-OMP and OPT
  • correct build issues with the PDF format documentation (cherry-picked into #1770)
  • some whitespace cleanups
  • small fixes to the documentation (cherry-picked into #1770)

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
akohlmey added 4 commits Nov 12, 2019
…ingle()

this variant is also ported to USER-OMP and OPT
@akohlmey akohlmey self-assigned this Nov 13, 2019
akohlmey added 5 commits Nov 14, 2019
@akohlmey akohlmey mentioned this pull request Nov 15, 2019
6 of 6 tasks complete
# Conflicts:
#	doc/README
@akohlmey akohlmey requested a review from sjplimp Nov 15, 2019
@akohlmey akohlmey marked this pull request as ready for review Nov 15, 2019
@akohlmey akohlmey requested a review from athomps Nov 15, 2019
@@ -43,6 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
nmax = 0;
rho = NULL;
fp = NULL;
count_embed = NULL;

This comment has been minimized.

Copy link
@sjplimp

sjplimp Nov 16, 2019

Contributor

looks good - except let's call this numforce[],
similar to numneigh[], since it is the number
of atoms within the force cutoff

This comment has been minimized.

Copy link
@akohlmey

akohlmey Nov 16, 2019

Author Member

done

@@ -230,6 +234,7 @@ void PairEAM::compute(int eflag, int vflag)
p = MIN(p,1.0);
coeff = frho_spline[type2frho[type[i]]][m];
fp[i] = (coeff[0]*p + coeff[1])*p + coeff[2];
count_embed[i] = 0;

This comment has been minimized.

Copy link
@sjplimp

sjplimp Nov 16, 2019

Contributor

I suggest moving this line to be right before the jj loop
further down where count_embed is incremented for each i,j pair
within the cutoff

This comment has been minimized.

Copy link
@akohlmey

akohlmey Nov 16, 2019

Author Member

done

akohlmey added 2 commits Nov 16, 2019
…a is not available
…s set to 0
@akohlmey akohlmey requested a review from stanmoore1 as a code owner Nov 16, 2019
@akohlmey akohlmey requested a review from sjplimp Nov 16, 2019
@akohlmey akohlmey merged commit 39a26e6 into lammps:master Nov 18, 2019
7 checks passed
7 checks passed
lammps/pull-requests/build-docs-pr head run ended
Details
lammps/pull-requests/cmake/cmake-kokkos-omp-pr head run ended
Details
lammps/pull-requests/cmake/cmake-serial-pr head run ended
Details
lammps/pull-requests/kokkos-omp-pr head run ended
Details
lammps/pull-requests/openmpi-pr head run ended
Details
lammps/pull-requests/serial-pr head run ended
Details
lammps/pull-requests/shlib-pr head run ended
Details
@akohlmey akohlmey deleted the akohlmey:collected-small-fixes branch Nov 18, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
You can’t perform that action at this time.