lammps:8eeb92b82b542ff4e320494786f582472f1ab32c commits - 南方科技大学

restore original coeff() code with one modification. now setflag is only set...

2019-05-11T17:04:57-04:00

restore original coeff() code with one modification. now setflag is only set for pairs of types that both are mapped to elements (and thus not NULL)

update interlayer potential examples for now requiring CH.rebo potential file...

2019-05-11T16:46:21-04:00

correctly handle coeff statement for ilp/graphene/hbn

2019-05-10T21:07:54-04:00

error out when offset flag is unset via "pair_modify shift no"

2019-05-10T21:07:05-04:00

fix handline of setflag and coeffs to correctly work with system, that have e...

2019-05-10T10:26:33-04:00

Merge pull request #1452 from akohlmey/github-rebo-bugfix

2019-05-09T12:18:05-04:00

Resubmission of REBO bugfix for easier review

Merge pull request #1448 from akohlmey/collected-small-changes

2019-05-09T12:17:19-04:00

Collected small changes and bugfixes

corrections to documentation and implementation of pair styles lj/mdf, buck/m...

2019-05-07T19:52:00-04:00

correct formula for lennard/mdf potential

2019-05-07T19:45:13-04:00

add support for write_data/write_coeff to pair style lj/mdf

2019-05-07T19:28:19-04:00

correction of the incomplete implementation warning in write_coeff

2019-05-07T19:26:57-04:00

Merge pull request #1449 from akohlmey/fix-print-w-variable-step

2019-05-06T12:10:42-04:00

Support using a variable instead of a constant interval for fix print

Merge pull request #1364 from stanmoore1/kk_binsize

2019-05-06T12:10:08-04:00

Change defaults for KOKKOS package

Merge pull request #1438 from giacomofiorin/colvars-update

2019-05-06T12:08:50-04:00

Update Colvars library to version 2019-04-26

Merge pull request #1447 from ohenrich/user-cgdna

2019-05-06T12:07:41-04:00

Homogenised label of relative hbond and stk strength to conform with oxDNA literature

make sure fix deform related variables are always initialized to avoid issues...

2019-05-05T10:26:27-04:00

make sure fix deform related variables are always initialized to avoid issues with the DomainOMP class.

set variant flag in USER-INTEL (AI)REBO(-M) styles

2019-05-04T20:53:43-04:00

update reference date and examples for changes in REBO

2019-05-04T20:42:36-04:00

align USER-INTEL versions of REBO/AIREBO with MANYBODY implementation

2019-05-04T20:08:34-04:00

Merge branch 'master' into github-rebo-bugfix

2019-05-04T19:09:52-04:00

remove unused variables

2019-05-04T15:12:31-04:00

support using a variable instead of a constant interval for fix print

2019-05-04T13:47:57-04:00

apply bugfix from PR #1446 to allow switching from variable thermo output bac...

2019-05-04T11:35:18-04:00

Homogenised label of relative hbond and stk strength to conform with oxDNA li...

2019-05-02T16:48:41+01:00

Merge pull request #1444 from akohlmey/fix-intel-lrt-bug

2019-05-01T16:19:37-04:00

CMake update for verlet/lrt/intel

teach CMake that verlet/lrt/intel depends on KSPACE

2019-05-01T08:20:24-04:00

Merge pull request #1423 from akohlmey/next-patch-release

2019-04-30T19:52:35-04:00

Step version string for next patch release

Merge pull request #1437 from lammps/gpu_cmake_bugfix

2019-04-30T19:05:59-04:00

Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code

Update Colvars library to version 2019-04-26

2019-04-30T13:46:37-04:00

The following is list of relevant issues fixed and improvements: Fix forces and missing output of runtime histogram for histogramRestraint https://github.com/Colvars/colvars/pull/246 Use fix_modify to add configuration to Colvars: https://github.com/Colvars/colvars/pull/216 Fix componentCoeff and name not working with orientationAngle components: https://github.com/Colvars/colvars/issues/213 Fix 1-timestep offset with extendedLagrangian: https://github.com/Colvars/colvars/pull/210 Changes to improve compiler support: https://github.com/Colvars/colvars/pull/203 Fix ignored anisotropic cutoff3 for groupCoordNum: https://github.com/Colvars/colvars/pull/202 New dipoleMagnitude variable: https://github.com/Colvars/colvars/pull/198 Parser improvements: https://github.com/Colvars/colvars/pull/196

Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code

2019-04-30T12:59:27-04:00

Merge pull request #1434 from ellio167/reaxc-multi-instance-fix

2019-04-30T12:03:43-04:00

Reaxc multi instance fix

Merge pull request #1436 from rbberger/gpu_opencl_bugfixes

2019-04-30T12:02:52-04:00

GPU package bugfixes

Merge remote-tracking branch 'origin/master' into gpu_opencl_bugfixes

2019-04-30T01:39:19-04:00

Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels

2019-04-30T01:37:27-04:00

Fix OpenCL compilation errors due to bad comments in macros

2019-04-30T00:44:12-04:00

Merge pull request #1435 from akohlmey/collected-small-changes

2019-04-29T20:19:50-04:00

Collected small changes for next patch release

Merge pull request #1420 from dsbolin/gran_mods

2019-04-29T14:16:25-04:00

Updates and bugfixes to GRANULAR package

Merge pull request #1421 from julient31/gneb_spin

2019-04-29T14:14:58-04:00

Adding a GNEB implementation in the SPIN package

Commit2 JT 042919

2019-04-29T08:23:57-06:00

- modified energy/torque tolerance for faster convergence in examples/SPIN/gneb/skyrmion/in.gneb.skyrmion

equilibrium angle must be converted to radians in angle style table

2019-04-29T10:09:33-04:00