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12f8834b80
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correction of the incomplete implementation warning in write_coeff
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2019-05-07 19:26:57 -04:00 |
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6c3cae8823
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remove unused vars
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2019-05-07 15:37:45 -05:00 |
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1d1611ce44
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init del3 to silence valgrind errors
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2019-05-07 15:35:37 -05:00 |
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a87d8e124f
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Merge pull request #1449 from akohlmey/fix-print-w-variable-step
Support using a variable instead of a constant interval for fix print
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2019-05-06 12:10:42 -04:00 |
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cc30688137
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Merge pull request #1364 from stanmoore1/kk_binsize
Change defaults for KOKKOS package
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2019-05-06 12:10:08 -04:00 |
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b3f4e2055e
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Merge pull request #1438 from giacomofiorin/colvars-update
Update Colvars library to version 2019-04-26
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2019-05-06 12:08:50 -04:00 |
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8212dca609
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Merge pull request #1447 from ohenrich/user-cgdna
Homogenised label of relative hbond and stk strength to conform with oxDNA literature
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2019-05-06 12:07:41 -04:00 |
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319ed5dd48
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Merge pull request #2 from akohlmey/pair_drip
Silence warnings about unused variables and parameters, minor tweaks
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2019-05-05 09:29:00 -05:00 |
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bac8b267df
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make sure fix deform related variables are always initialized to avoid issues with the DomainOMP class.
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2019-05-05 10:26:27 -04:00 |
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da6e576ffd
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silence warnings about unused variables and parameters, minor tweaks
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2019-05-05 10:17:45 -04:00 |
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f163d7dc9b
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typo fix
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2019-05-05 08:56:15 -05:00 |
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a354b52e3c
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Merge pull request #1 from akohlmey/pair_drip
Pair drip updates required for merging into LAMMPS upstream
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2019-05-05 08:41:51 -05:00 |
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0a4b0cf019
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add pair style drip to .gitignore
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2019-05-05 09:20:10 -04:00 |
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4d4219ca3e
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integrate drip pair style more closely into manual
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2019-05-05 08:59:03 -04:00 |
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d86a7b95de
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fix spelling issues
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2019-05-05 08:48:27 -04:00 |
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db54b03751
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Force line length to 80
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2019-05-04 22:55:22 -05:00 |
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24e41bc085
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Update doc and examples due to the change of parameters
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2019-05-04 22:24:05 -05:00 |
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c28cf9f742
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set variant flag in USER-INTEL (AI)REBO(-M) styles
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2019-05-04 20:53:43 -04:00 |
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fd3eade6d2
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update reference date and examples for changes in REBO
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2019-05-04 20:42:36 -04:00 |
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1214e6ea79
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align USER-INTEL versions of REBO/AIREBO with MANYBODY implementation
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2019-05-04 20:08:34 -04:00 |
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c2b2be5d6f
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Merge branch 'master' into github-rebo-bugfix
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2019-05-04 19:09:52 -04:00 |
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81d3fa77bb
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Add missing molecule_flag=1 in atom_vec_bond_kokkos
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2019-05-04 17:42:21 -04:00 |
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a7226bd93d
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remove unused variables
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2019-05-04 15:12:31 -04:00 |
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66f7f2a5ef
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pass more cmake settings to LATTE downloaded library build
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2019-05-04 15:11:53 -04:00 |
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a70f9c4f95
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support using a variable instead of a constant interval for fix print
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2019-05-04 13:47:57 -04:00 |
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3baf15ed6f
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apply bugfix from PR #1446 to allow switching from variable thermo output back to evenly spaced
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2019-05-04 11:35:18 -04:00 |
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d7dd78126c
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Homogenised label of relative hbond and stk strength to conform with oxDNA literature
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2019-05-02 16:48:41 +01:00 |
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97ce76e759
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Merge pull request #1444 from akohlmey/fix-intel-lrt-bug
CMake update for verlet/lrt/intel
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2019-05-01 16:19:37 -04:00 |
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d7da1db745
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teach CMake that verlet/lrt/intel depends on KSPACE
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2019-05-01 08:20:24 -04:00 |
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4f3c87f8c4
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Merge pull request #1423 from akohlmey/next-patch-release
Step version string for next patch release
patch_30Apr2019
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2019-04-30 19:52:35 -04:00 |
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02d5f17a18
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Merge pull request #1437 from lammps/gpu_cmake_bugfix
Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
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2019-04-30 19:05:59 -04:00 |
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7e00acce53
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Update Colvars library to version 2019-04-26
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
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2019-04-30 13:46:37 -04:00 |
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7fbd409f5b
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Fix GenerateOpenCLHeader CMake utilitiy to avoid uncompilable CL code
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2019-04-30 12:59:27 -04:00 |
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faa0da9976
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Merge pull request #1434 from ellio167/reaxc-multi-instance-fix
Reaxc multi instance fix
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2019-04-30 12:03:43 -04:00 |
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e08080cae5
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Merge pull request #1436 from rbberger/gpu_opencl_bugfixes
GPU package bugfixes
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2019-04-30 12:02:52 -04:00 |
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7b7f405d2c
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Merge remote-tracking branch 'origin/master' into gpu_opencl_bugfixes
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2019-04-30 01:39:19 -04:00 |
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66d94572e0
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Add missing includes to OpenCL CMake builds of re_squared and tersoff kernels
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2019-04-30 01:37:27 -04:00 |
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8145c5028d
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Fix OpenCL compilation errors due to bad comments in macros
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2019-04-30 00:44:12 -04:00 |
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0005ee3e93
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Merge pull request #1435 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2019-04-29 20:19:50 -04:00 |
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8d9697dbf6
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Merge pull request #1420 from dsbolin/gran_mods
Updates and bugfixes to GRANULAR package
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2019-04-29 14:16:25 -04:00 |
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f052509015
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Merge pull request #1421 from julient31/gneb_spin
Adding a GNEB implementation in the SPIN package
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2019-04-29 14:14:58 -04:00 |
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97baee4931
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Commit2 JT 042919
- modified energy/torque tolerance for faster convergence in
examples/SPIN/gneb/skyrmion/in.gneb.skyrmion
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2019-04-29 08:23:57 -06:00 |
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96e51d11ad
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equilibrium angle must be converted to radians in angle style table
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2019-04-29 10:09:33 -04:00 |
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0bb2e004ab
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Commit JT 042919
- corrections Axel 1
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2019-04-29 08:08:56 -06:00 |
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98daf8f825
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optimize granular examples and include logs
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2019-04-29 09:48:57 -04:00 |
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af8a71b1ad
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while space and source formatting cleanup
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2019-04-29 09:17:29 -04:00 |
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0fac0e18d1
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no need for libm or GSL to compile the interpolate code
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2019-04-27 17:50:12 -04:00 |
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8102fdcf24
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make sure r3inv is initialized when lj and coul cutoff are different
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2019-04-27 14:51:37 -04:00 |
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5d9e85d840
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make sure r6inv is initialized and not computed multiple times
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2019-04-27 14:43:13 -04:00 |
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d190b76075
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remove unused custom constructor
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2019-04-27 13:22:14 -04:00 |
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