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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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5cf1bbff7c
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Merge branch 'develop'
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2023-02-02 15:07:05 -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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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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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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0d8ba92b4d
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update N2P2 library to version 2.2.0
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2023-01-30 14:44:20 -05:00 |
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b54cdc48e2
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whitespace
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2023-01-30 12:34:29 -07:00 |
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a74e57cfc1
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Revert 69e7dd9
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2023-01-30 12:31:27 -07:00 |
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a92a3ec50b
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Try again to fix memory leak
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2023-01-30 12:27:54 -07:00 |
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5c5bc2026d
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compare region extent with box bounds for triclinic
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2023-01-30 12:17:55 -05:00 |
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5a89c69285
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Merge branch 'patch-1' of github.com:RemiLacroix-IDRIS/lammps into collected-small-fixes
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2023-01-30 08:10:34 -05:00 |
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b115229dd2
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Fix QUIP compilation with Intel compilers.
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2023-01-30 13:30:34 +01:00 |
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41e834d27f
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pair style gauss *does* support pair_modify shift
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2023-01-30 06:12:45 -05:00 |
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4637072a26
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simplify
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2023-01-30 00:08:51 -05:00 |
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2a18c76361
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preparations for unit tests of the Fortran module
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2023-01-30 00:06:30 -05:00 |
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f653ad7990
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add unit tests for c-library interface
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2023-01-29 14:13:28 -05:00 |
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370c701f89
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whitespace
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2023-01-29 13:42:36 -05:00 |
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f0578bbf63
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Merge branch 'develop'
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2023-01-29 13:27:54 -05:00 |
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2e52afbd86
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consistently skip over computing interactions with atoms set to NULL in hybrid styles
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2023-01-27 22:12:33 -05:00 |
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66e3d8c564
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recover failing unit tests
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2023-01-27 21:48:31 -05:00 |
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373b578dc0
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this is already checked for in Input class due to setting one_coeff = 1
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2023-01-27 21:39:26 -05:00 |
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7e6333fdd1
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remove dead code
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2023-01-27 20:48:32 -05:00 |
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03c8b0ff89
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use correct type for memset byte and avoid potential memory leaks
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2023-01-27 20:42:37 -05:00 |
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e0f090aa9e
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Fix invalid memory read, from @akohlmey
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2023-01-27 14:43:16 -07:00 |
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0677c1c3f5
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Fix logic for neigh/trim yes and multiple runs
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2023-01-27 14:29:00 -07:00 |
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69e7dd9fd6
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Change default for pair_modify neigh/trim
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2023-01-27 14:28:40 -07:00 |
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a31af4f46e
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Fix compile for OPENMP, remove unused var
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2023-01-27 12:28:21 -07:00 |
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b954c3ef86
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Fix memory leak in pair_lj_cut_kokkos
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2023-01-27 11:29:02 -07:00 |
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db22961d49
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Fix memory leak in Kokkos ReaxFF
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2023-01-27 11:28:41 -07:00 |
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b6f98244dc
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Fix out of bounds access in pair_vashishta_kokkos with skip list
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2023-01-27 11:28:17 -07:00 |
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4f0245d542
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make Kokkos lib compatible with musl-libc
Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
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2023-01-27 12:21:13 -05:00 |
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