8baec60155
implement an utils::print() function similar to fmt::print()
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this doesn't have the constexpr requirement for the format string.
also it will help porting to std::format in C++20, which doesn't
have a similar functionality either.
2025-01-23 00:03:30 -05:00
3412c4744d
fix fmt::format() missing argument bugs
2025-01-22 23:58:29 -05:00
b4f012057c
fix fmt::format() missing argument bugs
2025-01-22 23:57:58 -05:00
c1662f64ca
reaxff/species: post_integrate->end_of_step
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fix for incorrect molecule IDs (variable: clusterID) output by reaxff/species vector
Co-Authored-By: mkanski <20713012+mkanski@users.noreply.github.com >
Co-Authored-By: Navraj <88741755+navlalli@users.noreply.github.com >
2025-01-22 23:52:52 -05:00
cc36947449
make use of new Error class APIs
2025-01-22 22:15:08 -05:00
3012e02de1
Merge branch 'develop' into add-error-explanations
2025-01-22 18:26:21 -05:00
5ddad0bbde
apply workarounds for (probably bogus) warnings or errors from nvcc
2025-01-22 18:20:58 -05:00
94eee049b4
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-22 18:01:43 -05:00
e548c656ce
Merge pull request #4435 from athomps/hybrid-scaled-peratom
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Hybrid scaled peratom
2025-01-22 18:00:18 -05:00
6b4ecfd719
Fix issues with GNU Make build
2025-01-22 15:33:09 -07:00
19d64fd0f9
Fix massive performance regression on GPUs with Kokkos version of fix npt
2025-01-22 14:22:09 -07:00
6663e998d9
Merge branch 'develop' of github.com:lammps/lammps into develop
2025-01-22 17:11:31 +01:00
b00a2a2e1d
Merge branch 'develop' into mala
2025-01-22 08:13:51 +01:00
c0be84356e
Removed debugging output, added contributor, added files to Install.sh
2025-01-22 08:13:36 +01:00
b1b51307c0
silence CodeQL warnings about potential overflows
2025-01-21 22:41:41 -05:00
21bbd69b3c
remove dead code
2025-01-21 22:41:12 -05:00
6f19d1fe0e
molmap docs attempt
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not a simple feature to describe in words
2025-01-21 21:58:51 -05:00
844f8e4e16
clarify how molecule IDs treated for
2025-01-21 20:28:21 -05:00
ee3e113339
initialize 'created atoms' mol ID to zero
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can control using molmap option
2025-01-21 20:15:50 -05:00
651c1b2bc2
Merge branch 'develop' into collected-small-changes
2025-01-21 20:06:50 -05:00
0767de7eeb
Merge pull request #4439 from akohlmey/arm-cpu-unittest
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Add Workflow for running ctest on Linuix with ARM64 CPU
2025-01-21 19:56:42 -05:00
4912f1347c
Merge pull request #4399 from stanmoore1/kk_bug_fixes
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Fix issues in KOKKOS package
2025-01-21 19:56:11 -05:00
c353c3c6c6
better treatment for 'new mol IDs'
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for molecule IDs in post-reaction template, but not in pre-reaction template, adds new molecule ID onto previous max molecule ID
2025-01-21 18:31:08 -05:00
4fdd85df4f
Need local capture for lamdas on GPUs
2025-01-21 16:13:52 -07:00
fbfdcbbac1
Merge branch 'develop' into kk_bug_fixes
2025-01-21 14:50:34 -07:00
7c0254caee
Limiting rho calculation for tait equation
2025-01-21 13:47:22 -07:00
c6adf793ab
Fixing comment in example script
2025-01-21 13:05:02 -07:00
96d44c729b
Fix more issues in Kokkos fix langevin gjf option
2025-01-21 10:51:40 -07:00
8c2d83c5eb
avoid double initialization and potential double free
2025-01-21 11:24:01 -05:00
3bb26ae87b
Merge branch 'develop' into mala
2025-01-21 17:11:43 +01:00
536aa7cadf
Removed debug comments/old printfs etc.
2025-01-21 17:09:04 +01:00
f4b8200bcc
download plumed-2.9.3 by default now
2025-01-21 10:39:08 -05:00
2765f35340
It seems the problem was not with the primitive estimator but when initializing all particles at 0 0 0.
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When initialized randomly it works.
2025-01-21 17:12:03 +02:00
45222b3f9a
run check only after merges (for now)
2025-01-21 10:03:51 -05:00
9fd0d09b5f
pimdb works with NVE and conserves energy. Fixed a little bug and now the printed total energy is also conserved.
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From some reasin the primitive estimator doesn't work with Langevin :((((((
2025-01-21 11:57:37 +02:00
2d3cd6a646
skip known to be unstable unit tests
2025-01-21 01:46:08 -05:00
f10d1a30fc
increase epsilon for passing tests on Linux ARM64
2025-01-21 01:45:49 -05:00
911fd0946c
add github action to run unit tests on ARM64
2025-01-21 00:24:10 -05:00
3c02731362
Merge pull request #4438 from akohlmey/collected-small-fixes
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Collected small changes and fixes
2025-01-21 00:01:42 -05:00
a7af0fc078
Fix warnings
2025-01-20 22:00:34 -07:00
d614aeb91d
Fix small memory leak, add debug RNG
2025-01-20 17:37:32 -07:00
75f4d3deb7
Merge branch 'develop' into small-patches
2025-01-20 16:25:07 -07:00
9cb67de38f
Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
2025-01-20 15:50:48 -07:00
29397b4a44
Fix more issues in fix langevin/kk pointed out by @ndtrung81
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Co-authored-by: Trung Nguyen <ndactrung@gmail.com >
Co-authored-by: Stan Moore <stanmoore1@gmail.com >
2025-01-20 15:50:21 -07:00
292ae27f98
use ioffset variable to indicate the first argument that is not fixed
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also, convert all error messages to use the new style.
2025-01-20 14:57:11 -05:00
2c82ce8142
library: update new function signatures to use void* instead of bigint
2025-01-19 16:06:33 -07:00
93e266f648
Merge remote-tracking branch 'origin/develop' into python_computes
2025-01-19 15:41:30 -07:00
a5b66f02d1
update docs
2025-01-18 22:19:43 -05:00
d99c960eb9
resolve unit test failures due to enhanced error handling
2025-01-18 21:40:48 -05:00
9cca8ab179
modernize
2025-01-18 15:54:34 -05:00
