8104f68bc1
Merge pull request #3963 from mkstoyanov/heffte_integration
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Heffte integration
2023-12-12 17:27:02 -05:00
c33d950ac3
Merge pull request #3869 from jmgoff/compute-pace-update
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Compute pace update
2023-12-12 16:19:41 -05:00
30051ec260
Merge pull request #3858 from jtclemm/new-computes
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Adding tools to identify rattlers and measure nonaffine displacement
2023-12-06 02:51:21 -05:00
c092de9bc3
Merge pull request #3985 from yury-lysogorskiy/feature/zbl
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ACE/ZBL core repulsion (+Kokkos implementation)
2023-12-06 01:22:06 -05:00
c90999a083
cosmetic
2023-12-05 21:56:29 -05:00
73f1bac827
remove commented out code. print warnings only on mpi rank 0
2023-12-05 06:09:34 -05:00
7d8de8301f
Merge branch 'develop' into compute-pace-update
2023-12-05 06:05:34 -05:00
69fb814b33
Remove duplicated code, small whitespace tweaks
2023-12-04 17:31:38 -07:00
8389e2eb80
Merge pull request #4000 from akohlmey/collected-small-changes
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Collected small changes
2023-12-02 12:15:36 -05:00
d77ba37128
Merge pull request #3962 from ndtrung81/amoeba-pppm-accuracy
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AMOEBA/HIPPO RMS force accuracy estimate
2023-12-02 10:39:54 -05:00
318556497f
refactor balance and fix balance to std::string to avoid buffer overflows
2023-12-02 09:32:53 -05:00
4035291a48
Merge branch 'develop' into collected-small-changes
2023-12-02 08:17:11 -05:00
95c2ad5150
Merge pull request #3998 from Bibobu/replicate_labelmap
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Adding copy of label maps while using replicate command
2023-12-02 06:06:54 -05:00
a3d44e0048
make map types to merge explicit
2023-12-02 05:13:44 -05:00
1b282ad3fd
Merge pull request #4001 from akohlmey/remove-reaxc
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Remove "reax/c" alias for sources and examples and require to use "reaxff"
2023-12-02 02:32:12 -05:00
41a5fbc025
ensure must_check is initialized
2023-12-01 20:14:22 -05:00
3c331321b3
update the naming convention
2023-12-01 15:12:23 -05:00
a6e629f4e4
update variable names
2023-12-01 15:12:23 -05:00
5bbdfe5b4f
enabled the use of heffte for the cpu backend
2023-12-01 15:12:23 -05:00
303f365435
Added reference to the related enum in the Atom class.
2023-12-01 17:12:15 +01:00
605dc08e73
whitespace
2023-11-30 11:35:44 -07:00
049fd06bdf
handle thermo_modify energy yes correctly
2023-11-30 10:31:30 -05:00
6ff87f5c39
remove reax/c aliases and related code checking for them
2023-11-30 05:41:05 -05:00
f36f846e19
Merge branch 'develop' into mlquip
2023-11-28 09:23:53 -05:00
f83a3dd989
whitespace one more time
2023-11-28 09:23:31 -05:00
7631f2baa2
follow LAMMPS programming style more closely
2023-11-28 09:22:31 -05:00
34e373d114
removed tabs and unsused itype variable
2023-11-28 13:33:03 +00:00
8c34f7f7b8
switched 2D array out for scalar, and updated documentation
2023-11-28 11:37:59 +00:00
d57979eede
Merge branch 'develop' of github.com:lammps/lammps into replicate_labelmap
2023-11-28 12:09:57 +01:00
dcb4127631
Added label map copy to replicate.cpp
2023-11-28 12:05:51 +01:00
2825aeff48
apply changes suggested by coverity scan
2023-11-28 05:26:45 -05:00
87c9891c07
Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
2023-11-28 09:13:37 +01:00
92220140ab
indicate if Intel package SIMD directives are enabled
2023-11-27 22:20:50 -05:00
664ffbedac
fixed a missed scale of vdw via quip_energy
2023-11-28 03:16:37 +00:00
bbef545675
Merge pull request #3988 from akohlmey/collected-small-changes
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Collected small changes and fixes
2023-11-27 21:41:03 -05:00
631dcc36de
BUGFIX: TagPairPACEComputeNeigh - explicitly check if atom has neighbours (ncount>0), only them run parallel_reduce, otherwise set d_d_min and d_jj_min to default values
2023-11-27 23:51:51 +01:00
d76230c490
Merge pull request #3993 from alphataubio/patch-1
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Update atom_map_kokkos.cpp to fix overflow warning
2023-11-27 15:09:39 -05:00
b03bee49b3
Small tweak to fix warning
2023-11-27 11:48:42 -07:00
7249aea5e5
error out when no per-type masses are set. warn if both per-type and per-atom masses are used.
2023-11-27 07:47:08 -05:00
7dbd649683
fix cut-n-paste bug
2023-11-27 05:31:30 -05:00
9e1f85518c
avoid segfault with immediate variables
2023-11-27 05:31:12 -05:00
1d25862146
update documentation for the fact that exceptions in LAMMPS are always used
2023-11-26 13:11:18 -05:00
088c5d72a8
correct fix mvv/* compatibility checks in DPD-MESO package
2023-11-26 10:31:24 -05:00
7ac5f590ee
Merge branch 'develop' into collected-small-changes
2023-11-25 22:36:39 -05:00
c0631c9bd2
add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
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upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
2023-11-25 23:04:18 +01:00
e3ba19c145
Merge branch 'develop' into variable-custom-atom-properties
2023-11-25 06:42:38 -05:00
e15aef290d
Update atom_map_kokkos.cpp to fix overflow warning
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fix overflow compile warning while building KOKKOS package with -D LAMMPS_SIZES=bigbig:
/home/XXXX/lammps-2Aug2023/src/KOKKOS/atom_map_kokkos.cpp: In lambda function:
/home/XXXX/lammps-2Aug2023/src/KOKKOS/atom_map_kokkos.cpp:218:21: warning: overflow in conversion from ‘long int’ to ‘int’ changes value from ‘9223372036854775807’ to ‘-1’ [-Woverflow]
218 | int i_closest = MAXTAGINT;
| ^~~~~~~~~
2023-11-25 03:06:10 -05:00
b4c09a3d65
Merge branch 'develop' into collected-small-changes
2023-11-25 02:57:03 -05:00
ea7f0deb42
some compilers require a code block to follow OpenMP pragmas, even if empty.
2023-11-24 14:46:49 -05:00
351fc63f27
use const reference instead of copy
2023-11-24 01:20:10 -05:00
