ab0e5d5568
Fix for building GPU backend on ROCm 5.0+
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Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
2022-04-07 17:48:03 -04:00
b4cc158981
Merge pull request #3182 from charlessievers/mliap
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ML-IAP updates
2022-04-05 22:07:27 -04:00
cd0b921ed2
Merge pull request #3203 from stanmoore1/acks2_bug
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Fix issues in ReaxFF QEq and ACKS2
2022-04-05 16:29:30 -04:00
22392d226a
silence compiler warnings
2022-04-04 21:11:09 -04:00
a5139d7100
make sure "NN" is initialized before it is used
2022-04-04 21:03:15 -04:00
288c154290
Merge pull request #3186 from Ruyk/kokkos-sycl-cmake
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Add kokkos-sycl.cmake preset
2022-04-04 16:12:24 -04:00
c274146358
whitespace
2022-04-04 15:40:19 -04:00
3eb7194619
Merge branch 'develop' into acks2_bug
2022-04-04 15:39:44 -04:00
3e01bc48d4
Need s ghosts
2022-04-04 13:05:10 -06:00
134c77a5c6
reference kokkos-sycl.cmake in the docs
2022-04-04 14:47:53 -04:00
fd80b1bd9b
Merge pull request #3201 from samueljmcameron/bugfix_dumpvtk
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Bug fix in vtk dump.
2022-04-04 14:40:56 -04:00
776dc34411
Add missing vars
2022-04-04 12:28:03 -06:00
f42635a40d
Should be nall not nghost
2022-04-04 12:08:38 -06:00
b4fc86e467
Fix issues in ReaxFF QEq and ACKS2
2022-04-04 10:24:54 -06:00
d89ff310c1
Merge pull request #3202 from lammps/fix-deform-doc-page-edit
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Fix deform doc page edit
2022-04-04 12:07:10 -04:00
a0b15c2d04
Merge pull request #3199 from lammps/misc
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Misc changes
2022-04-04 11:51:59 -04:00
63a841e300
doc page edit
2022-04-04 08:59:40 -06:00
3ed011dcfb
whitespace
2022-04-03 10:55:56 -04:00
028beb8da4
Merge branch 'develop' into misc
2022-04-03 10:55:24 -04:00
db00b49a50
Merge pull request #3195 from weinbe2/feature/kk-reax-ang-tors-optim
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kk/reax: Preprocessing optimizations to ComputeAngular,Torsion; Modularity/Memory improvements in BuildLists
2022-04-03 09:52:08 -04:00
e5a01026a7
add unit tests for fix move
2022-04-03 03:19:47 -04:00
c9d0889f25
add "transrot" style to fix move that allows to do translation and rotation at the same time
2022-04-02 18:34:17 -04:00
584b166823
enable and apply clang-format
2022-04-02 17:20:34 -04:00
93c67a3c07
make compute msd (and msd/nongauss) error out immediately when used with a dynamic group
2022-04-02 17:13:30 -04:00
8e838c1424
Bug fix in vtk dump.
2022-04-02 12:55:51 +01:00
dab640220c
Fix name to match code
2022-04-01 12:48:58 -06:00
ea9e3c0860
Update fix ACKS2 docs
2022-04-01 12:45:38 -06:00
2f895d63a6
Add missing variable assignment
2022-04-01 12:32:24 -06:00
335b78b4f2
Add contributing author to list
2022-03-31 15:27:05 -06:00
4dc4d74056
Add back in accidentally deleted call
2022-03-31 13:10:22 -06:00
ad4701f4f7
Small tweaks
2022-03-31 12:52:36 -06:00
72874376f0
Remove #ifdef
2022-03-31 12:27:43 -06:00
79fcf18013
Remove #ifdef
2022-03-31 12:25:58 -06:00
14f54aae40
Reax: Preprocessing optimizations to ComputeAngular,Torsion. Modularity boosts + memory reductions for BuildLists
2022-03-30 08:23:41 -07:00
b92d117524
Merge pull request #3191 from akohlmey/collected-small-changes
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Collected small changes and fixes
2022-03-29 14:45:18 -04:00
385b7a77e6
Merge pull request #3193 from samueljmcameron/stable_fix_brownian_update
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BROWNIAN package update
2022-03-29 13:03:11 -04:00
2a35ec2d85
Merge pull request #3187 from stanmoore1/kk_opt_neighlist
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Optimize Kokkos neigh list for GPUs
2022-03-29 12:05:34 -04:00
d9880273e3
fix typo
2022-03-29 11:54:34 -04:00
b8c7a6153d
whitespace
2022-03-29 09:49:48 -04:00
bfe361c576
fix doc building issues
2022-03-29 09:47:44 -04:00
5ea526728e
Merge branch 'develop' into stable_fix_brownian_update
2022-03-29 08:26:11 -04:00
88ff2db715
cosmetic updates, print warnings only on MPI rank 0
2022-03-29 08:23:18 -04:00
6f1fac1c59
Updated docs.
2022-03-29 12:21:09 +01:00
c28504961d
remove references to the mailing list in the manual and replace with forum link, if needed
2022-03-29 07:01:00 -04:00
dcd6bea172
one final fix in constructor of asphere.
2022-03-29 11:22:21 +01:00
27d2fab951
simplify processing for "*" in filenames for embedding timestep by using utility function
2022-03-29 06:06:48 -04:00
da61b6871a
Added in check for ellipsoid in brownian_asphere
2022-03-29 10:46:05 +01:00
0bebe6c428
First commit, things not working though.
2022-03-29 07:50:19 +01:00
015257889d
flag compatibility with VTK version 9
2022-03-29 01:03:04 -04:00
b211f97efa
update and improve ADIOS support
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- modernize code
- remove dead code and unused definitions, enums, and includes
- create default adios2_config.xml file if it doesn't exist
- enable and apply clang-format
- update documentation
2022-03-29 01:01:57 -04:00
