lammps:f670dba3d019a8333de93c178da9c716a46db624 commits - 南方科技大学

3rd variant of Fortran wrapper for DFTB+ calling LAMMPS

2017-07-03T14:24:16-06:00

Merge pull request #524 from martok/package-meamc

2017-07-03T12:30:01-06:00

Package USER-MEAMC

Merge pull request #558 from lammps/intel

2017-07-03T12:25:12-06:00

memory allocation bugfix for USER-INTEL pppm from M Brown

Merge pull request #544 from akohlmey/tip4p-triclinic

2017-07-03T12:24:18-06:00

Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp

add authors tag to pull request template

2017-07-03T12:06:36-04:00

correct example inputs for recent changes to create_bonds command

2017-07-03T11:43:55-04:00

make USER-INTEL compilable again with gcc and without OpenMP active

2017-07-03T11:33:08-04:00

memory allocation bugfix for USER-INTEL pppm from M Brown

2017-07-03T08:53:53-06:00

remove some dead code and prune argument lists accordingly

2017-07-01T18:16:36-04:00

remove unused variables

2017-07-01T17:55:13-04:00

avoid repeated computation of deltaik and deltajk, calls to pow()

2017-07-01T17:49:14-04:00

another speedup by folding dsij() into meam_force()

2017-07-01T17:07:56-04:00

fold screen() function into getscreen() and avoid some repeated operations

2017-06-30T18:44:51-04:00

Merge pull request #557 from lammps/create-bonds

2017-06-30T14:18:15-06:00

add single options to create_bonds command

update or create example outputs for meam and meam/c

2017-06-30T15:30:06-04:00

add backward compatibility item to pull request template

2017-06-30T15:07:43-04:00

spell-check new additions to create_bonds doc page

2017-06-30T14:59:08-04:00

Merge pull request #554 from jewettaij/master

2017-06-30T11:47:46-06:00

Have extra/XXX/per/atom set by keyword to the read_data command

add single options to create_bonds command

2017-06-30T11:30:43-06:00

Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump

2017-06-30T11:08:47-06:00

Update to USER-MANIFOLD gaussian bump

Merge pull request #550 from stanmoore1/kokkos_leakfix

2017-06-30T11:08:30-06:00

Fix Memory Leak in Kokkos NeighList

Merge pull request #547 from akohlmey/collected-bugfixes

2017-06-30T11:08:02-06:00

Collected small bugfixes and updates

Merge pull request #545 from akohlmey/issue-and-pull-request-templates

2017-06-30T11:06:58-06:00

Add folder .github containing administrative files for use with GitHub

performance improvement through moving inlinable functions to header file

2017-06-30T13:04:09-04:00

update documentation for nb3/harmonic pair style according to e-mail to lammp...

2017-06-30T11:37:18-04:00

Move stateless functions to separate module, improve style

2017-06-30T15:37:26+02:00

- use static/const - return instead of ptr-parameter, &ref if more than one return - replace macros from header with inline functions - remove useless/old comments

Re-Run clang-format

2017-06-30T12:28:22+02:00

consolidate and update error message and read_data documentation for the upda...

2017-06-29T16:30:49-04:00

change the handling of reading "extra XXX per atom", so that the final choice...

2017-06-29T16:09:23-04:00

change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword

new keywords for read_data: extra/X/per/atoms + changes to docs

2017-06-28T17:55:30-07:00

Revert "added feature to write_data.cpp to support "extra bonds"...

2017-06-28T17:48:32-07:00

Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)." This reverts commit .

added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,im...

2017-06-28T14:12:03-07:00

Replaced std::fabs with fabs.

2017-06-28T09:48:00-04:00

consistently check for all per-atom-type masses being set only when per-atom ...

2017-06-28T06:26:21-04:00

rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.

Updated Gaussian bump so that it has a better taper function.

2017-06-27T16:48:33-04:00

remove non-ascii characters and spell check

2017-06-27T00:38:53-04:00

use itemized list instead of paragraphs for links at the top

2017-06-27T00:24:04-04:00

more formatting issues addressed

2017-06-27T00:23:10-04:00

update formatting for contributing ToC

2017-06-27T00:21:29-04:00

contributing guidelines, issue and pull request template are now feature comp...

2017-06-27T00:17:37-04:00

This is still a draft and in need of editing, proofreading and testing for formatting.