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7709dfa118
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add 'atom type' test option to force style tests
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2023-02-11 16:11:35 -05:00 |
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ddc23bb3bf
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refactor step 2: reorder when to dedup reactions
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2023-02-05 15:14:57 -05:00 |
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162ee16825
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refactor step 1: delay check for ghosts
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2023-02-05 13:46:29 -05:00 |
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e7fc590f91
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simplify and correct dedup routine
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2023-02-05 12:00:33 -05:00 |
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a0a7e76cc3
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Merge pull request #3623 from ndtrung81/kokkos-dipole-lj-expand
Adding the kokkos variants for lj/cut/dipole/cut and lj/expand/coul/long
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2023-02-03 13:52:47 -05:00 |
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e28ff8a8aa
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Fix bug in full logic
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2023-02-03 09:59:24 -07:00 |
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afdc500379
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Small tweaks
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2023-02-03 09:27:15 -07:00 |
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1f9aaa345f
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Add logic for full list
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2023-02-03 09:21:30 -07:00 |
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7fbb6095c6
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Merge pull request #3614 from evoyiatzis/master
Extending the C library and the python interface
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2023-02-03 11:02:40 -05:00 |
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0823117ec5
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Corrected per-atom energy and stress tally, removed the redundant kernel in lj/cut/dipole/cut/kk
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2023-02-03 09:57:17 -06:00 |
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8994633dab
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fix broken link
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2023-02-02 23:25:57 -05:00 |
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c8f0ca4556
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Merge pull request #3631 from stanmoore1/kk_overlap
Disable Kokkos GPU <--> CPU overlap when using pair hybrid with non-K…
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2023-02-02 22:23:04 -05:00 |
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f717debbd4
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use same main() function as with c-library interface.
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2023-02-02 21:16:20 -05:00 |
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8a0e9f6018
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add tests for gathering angles, dihedrals, impropers from fortran
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2023-02-02 20:58:47 -05:00 |
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5797ba5bcf
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convert Fortran version of lammps_gather_bonds() test to be similar to C version
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2023-02-02 19:10:51 -05:00 |
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914b40f4bf
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LJ forces must be scaled with factor_lj
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2023-02-02 17:30:32 -05:00 |
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a91ae836a9
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Fix Kokkos GPU bug in pair_mliap_kokkos
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2023-02-02 14:35:35 -07:00 |
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44ff363169
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Removed the class member variable mu in the AtomVecDipoleKokkos that shadows the parent's variable mu, now as protected
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2023-02-02 15:31:10 -06:00 |
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96e94c74da
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_overlap
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2023-02-02 13:34:28 -07:00 |
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72da6007d2
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Another tweak
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2023-02-02 13:32:56 -07:00 |
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ea9f5abc4a
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Tweak logic for CPU
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2023-02-02 13:23:59 -07:00 |
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5cf1bbff7c
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Merge branch 'develop'
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2023-02-02 15:07:05 -05:00 |
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180dcf4459
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add missing index entries
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2023-02-02 15:06:22 -05:00 |
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dd0398b7f2
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Merge branch 'develop' into kokkos-dipole-lj-expand
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2023-02-02 14:49:53 -05:00 |
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11871ceb2e
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Merge pull request #3620 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-02-02 14:37:39 -05:00 |
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a70efd9a1b
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Small cleanup
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2023-02-02 12:19:55 -07:00 |
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9b7e4478b3
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Update docs
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2023-02-02 12:00:42 -07:00 |
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d7d6cb2328
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Add new files to Kokkos Install.sh
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2023-02-02 11:52:23 -07:00 |
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e19f873f49
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Added the missing source files for AtomVecDipoleKokkos
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2023-02-02 12:31:21 -06:00 |
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ffdca466e9
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Merge branch 'develop' of https://github.com/lammps/lammps into kokkos-dipole-lj-expand
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2023-02-02 11:10:56 -07:00 |
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c9b23b8a03
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Remove this->
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2023-02-02 10:25:31 -07:00 |
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3d3bd0d7f2
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Merge branch 'develop' into collected-small-fixes
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2023-02-02 02:40:50 -05:00 |
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c0c5c34290
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Disable Kokkos GPU <--> CPU overlap when using pair hybrid with non-Kokkos styles
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2023-02-01 16:13:09 -07:00 |
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b8b5e385b6
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Merge pull request #3630 from akohlmey/download-fallback
Fallback URLs for downloading external libraries
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2023-02-01 14:40:13 -05:00 |
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89b37c51df
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implement download fallback for traditional make build
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2023-02-01 06:47:25 -05:00 |
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7172d1bdd1
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correct syntax error
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2023-02-01 03:53:32 -05:00 |
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6ed526c95b
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Merge branch 'develop'
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2023-02-01 03:42:34 -05:00 |
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dade985558
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skip tests for lepton pair styles with INTEL package
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2023-01-31 23:17:50 -05:00 |
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6776c4215d
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add support for building a static lammps-shell executable with Linux/MUSL
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2023-01-31 22:24:02 -05:00 |
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957f98ddb7
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Merge branch 'develop' into collected-small-fixes
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2023-01-31 20:42:05 -05:00 |
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454c77e874
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Merge pull request #3621 from lammps/small_bugfixes
Small bugfixes for KOKKOS
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2023-01-31 20:20:05 -05:00 |
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0e4f917847
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Merge pull request #3629 from yury-lysogorskiy/bugfix/kokkos-gpu-compilation
BUGFIX: update ML_PACE library version
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2023-01-31 18:59:24 -05:00 |
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5d16bea899
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implement download fallback URLs pointing to download.lammps.org for CMake
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2023-01-31 16:35:06 -05:00 |
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83b578f604
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BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
extra update doc/src/pair_pace.rst
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2023-01-31 21:08:32 +01:00 |
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6b44d93eac
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port triclinic region vs box check from fix gcmc to fix widom
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2023-01-31 09:08:58 -05:00 |
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daf23068df
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update n2p2 lib version for traditional make, too.
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2023-01-31 07:40:13 -05:00 |
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e5d921585b
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cosmetic/whitespace
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2023-01-31 06:49:21 -05:00 |
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6bf5fc734e
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revert MD5 hash to current value after GitHub reversed its change
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2023-01-31 06:40:15 -05:00 |
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e5615f2579
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Fix bug in ReaxFF with pair hybrid
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2023-01-30 17:20:23 -07:00 |
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0870bc3046
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Allow neighbor class to set newton flag in Kokkos neigh list
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2023-01-30 16:14:39 -07:00 |
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