26d0671337
update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder
2023-12-12 22:30:15 -05:00
368ea39816
fully integrate additions into distribution
2023-11-29 02:12:23 -05:00
fe418bbe77
spelling
2023-11-29 02:11:54 -05:00
918cddfb90
reformat to conform to LAMMPS writing style
2023-11-29 02:11:44 -05:00
d39cd265ae
make citations consistent
2023-11-29 02:11:18 -05:00
a38fade483
whitespace fixes
2023-11-29 01:35:49 -05:00
28a89100e8
Merge branch 'develop' into snann_slcsa
2023-11-29 01:34:17 -05:00
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
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
a1d2256e60
Added example for use of compute sna/atom on a fixed number of neighbors + use of compute slcsa/atom for crystal structure classification on a case of HCP to BCC phase transition in Zr
2023-11-27 09:22:03 +01:00
1d25862146
update documentation for the fact that exceptions in LAMMPS are always used
2023-11-26 13:11:18 -05:00
b90d63a192
add versionaddded tag for new feature
2023-11-26 11:00:02 -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
b7376e3459
Merge pull request #3990 from lammps/variable-custom-atom-properties
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Enable direct custom atom property references in variable formulas
2023-11-25 10:03:17 -05:00
e3ba19c145
Merge branch 'develop' into variable-custom-atom-properties
2023-11-25 06:42:38 -05:00
e4149035fa
restore using nvcc_wrapper with kokkos-cude.cmake preset
2023-11-25 05:58:43 -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
4380806a30
Merge pull request #3987 from lammps/variable-ternary-function
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Add a ternary math function to equal- and vector- and atom-style variables
2023-11-25 02:56:27 -05:00
10f207b986
Merge pull request #3992 from akohlmey/linalg-lapack-3.12
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Update internal linear algebra library to LAPACK 3.12
2023-11-24 19:16:02 -05:00
239407c4eb
Merge pull request #3983 from stanmoore1/kk_update_4.2
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Update Kokkos library bundled in LAMMPS to v4.2
2023-11-24 18:51:39 -05:00
2a1af662d4
update to LAPACK 3.12
2023-11-24 15:29:14 -05:00
ea7f0deb42
some compilers require a code block to follow OpenMP pragmas, even if empty.
2023-11-24 14:46:49 -05:00
ab31a532e2
Possibility to compute bispectrum on a fixed target number of neighbors using compute_sna_atom for crystal structure classification purpose. Add of a compute_slcsa_atom compute style that takes the newly computed bispectrum as an input and performs dimension reduction + logistic regression classification. Documentation has been modified/added and code cleaned.
2023-11-24 19:09:30 +01:00
351fc63f27
use const reference instead of copy
2023-11-24 01:20:10 -05:00
cea1528765
update list of packages included in coverity runs
2023-11-24 01:08:34 -05:00
1f6f612bb6
remove redundant code and fix memory leaks
2023-11-24 01:02:00 -05:00
09acf1b409
add versionadded tag
2023-11-23 19:56:51 -05:00
a76b02dd57
correct broken link
2023-11-23 19:53:12 -05:00
0f5d24cd1a
fix table format
2023-11-23 16:21:41 -05:00
dc32efe9be
whitespace
2023-11-23 16:19:43 -05:00
35103df86b
make compatible with Kokkos 3.7
2023-11-23 14:25:30 -05:00
4cf8045f81
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
2023-11-23 12:37:49 -05:00
961cbfbe10
add custom atom property refs to variable syntax
2023-11-22 22:40:58 -07:00
9c19495392
detect newer OpenMP standard versions
2023-11-23 00:37:26 -05:00
742a772767
report Kokkos library version and OpenMP standard version
2023-11-23 00:24:34 -05:00
85ac2dc5fd
correct formatting of table
2023-11-22 19:52:44 -05:00
64573b7b32
add unit tests for new variable function
2023-11-22 19:47:51 -05:00
0db826ae77
whitespace
2023-11-22 19:39:29 -05:00
0dd19b2cbf
doc page update
2023-11-22 15:25:19 -07:00
eb6c101d94
add ternary math function
2023-11-22 09:49:11 -07:00
83f91d4ac7
Update docs
2023-11-21 18:50:13 -07:00
6b822c1d0e
Update CMake
2023-11-21 15:13:56 -07:00
3306b95589
Update Kokkos library in LAMMPS to v4.2
2023-11-21 15:02:12 -07:00
33dcfb5390
Merge pull request #3978 from akohlmey/next_patch_release
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Update version strings for 21 Nov 2023 feature release
2023-11-21 15:51:35 -05:00
