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
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
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
1f6f612bb6
remove redundant code and fix memory leaks
2023-11-24 01:02:00 -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
0db826ae77
whitespace
2023-11-22 19:39:29 -05:00
eb6c101d94
add ternary math function
2023-11-22 09:49:11 -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
92c5150034
Merge pull request #3979 from akohlmey/intel-fmtlib-workarounds
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Workaround for bug in C++17 support in Intel Classic compilers with fmtlib
2023-11-21 09:35:34 -05:00
ac90a4ac9c
reorder for cleaner dependency handling
2023-11-19 09:19:03 -05:00
6cd2055084
delete obsolete dependencies
2023-11-19 09:18:40 -05:00
bc692dce79
add missing entries
2023-11-19 09:18:17 -05:00
3c73882a68
update Purge.list and avoid redundant checks
2023-11-19 08:59:27 -05:00
de7f87621a
Merge pull request #3974 from stanmoore1/skip_trim
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Add trim option to skip neighbor list build styles
2023-11-19 07:02:40 -05:00
11305107d9
update release date to 21 November 2023
2023-11-19 05:40:05 -05:00
d60fb7067a
Merge branch 'develop' into next_patch_release
2023-11-19 05:31:41 -05:00
0487dc5331
copy intel C++17 compiler hack to Kokkos makefiles
2023-11-18 11:15:53 -05:00
2d4527d59a
tweak intel compiler makefile for traditional build
2023-11-18 07:14:38 -05:00
baa00d22e9
simplify
2023-11-18 06:22:25 -05:00
c66710934d
reduce warnings when compiling with intel classic compilers
2023-11-18 06:22:16 -05:00
d1f3411db9
Merge branch 'develop' of github.com:lammps/lammps into skip_trim
2023-11-17 17:49:27 -07:00
be19b5c210
Make naming consistent
2023-11-17 12:46:45 -07:00
6fc7f5689b
Port changes to OPENMP package
2023-11-17 10:04:11 -07:00
06b962fc33
Bugfix: port missed changes from #3846
2023-11-17 09:50:03 -07:00
0083cc9e26
Port changes to OPENMP and INTEL packages
2023-11-17 09:12:43 -07:00
2c670e8d44
update version strings to 17 Nov 2023
2023-11-17 08:25:44 -05:00
5223f2dfb4
Merge remote-tracking branch 'akohlmey/numerial_propagation' into collected-small-fixes
2023-11-17 08:10:13 -05:00
ab183eb6e6
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2023-11-17 08:09:58 -05:00
9a432341f9
Merge pull request #3970 from Yi-FanLi/numerial_propagation
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fix pimd/langevin: add support for plain integrators without normal mode transformation
2023-11-17 08:08:33 -05:00
a4da55942a
check if creating unix domain socket failed
2023-11-17 03:16:27 -05:00
ea8234a875
treat immediate variables like equal style also for evaluating references to computes and fixes
2023-11-16 22:08:00 -05:00
d739faf971
disable if constexpr for all Intel compilers
2023-11-16 21:14:55 -05:00
98ba8706a5
Merge branch 'develop' of github.com:lammps/lammps into skip_trim
2023-11-16 16:28:47 -07:00
4608444ada
Add trim option to skip neighbor list build styles
2023-11-16 16:23:09 -07:00
