lammps:e634c5a2dec82d15b420dea0d8b272b2742956f3 commits - 南方科技大学

memory allocation bugfix for USER-INTEL pppm from M Brown

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

Merge pull request #557 from lammps/create-bonds

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

add single options to create_bonds command

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

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

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

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.

Remove clean_copy function from pair_vashishta_kokkos

2017-06-26T10:56:03-06:00

Fixing memory leak in Kokkos neighborlist

2017-06-26T10:51:26-06:00

Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collecte...

2017-06-26T11:27:31-04:00

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

2017-06-25T23:57:42-04:00

Merge branch 'master' of https://www.github.com/lammps/lammps

2017-06-23T19:31:43-04:00

patch 23Jun17

2017-06-23T17:10:59-06:00

Merge pull request #548 from lammps/doc-update

2017-06-23T16:48:37-06:00

doc page clarifications for CHARMM energy and dipole pre-factors

2017-06-23T15:54:14-06:00

remove spurious comment line

2017-06-23T16:24:37-04:00

fix qeq/reax/omp bugfix from metin

2017-06-23T16:24:00-04:00

Merge pull request #541 from lammps/charmm

2017-06-23T09:10:04-06:00

use CHARMM energy conversion factor with new CHARMM pair styles

skip deleting internal data before setup has been run

2017-06-23T10:37:00-04:00

add first draft of issue template

2017-06-23T01:13:10-04:00

first draft of a contributor's guide file

2017-06-23T00:54:20-04:00

add first draft of a pull request template

2017-06-22T23:07:09-04:00

reword the kspace_modify fftbench keyword docs to reflect the current state...

2017-06-22T19:17:41-04:00

reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code