082fa6fae5
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2025-01-28 10:14:36 -07:00
ab2c8af38d
Fix issue with Kokkos QEq and ACKS2 when atoms are added and the neighlist isn't marked as rebuilt, original code by @alphataubio
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Co-authored-by: Mitch Murphy <alphataubio@gmail.com >
Co-authored-by: Stan Moore <stanmoore1@gmail.com >
2025-01-28 10:14:28 -07:00
334dab68f7
must flag function as override after adding virtual function in base class
2025-01-28 05:37:24 -05:00
77e6a6dcef
Suppress compiler warning since return value can be safely ignored
2025-01-27 10:58:15 -07:00
d42f881c06
Remove unused variables to prevent compiler warnings
2025-01-27 10:43:44 -07:00
6bb022853e
avoid segfault on command line errors
2025-01-26 21:45:12 -05:00
563b5b0997
flush buffers after writing error messages
2025-01-24 20:43:12 -05:00
e039927a31
convert fix ave/histo to have improved error messages
2025-01-23 22:29:56 -05:00
8c6d0bef41
remove repeated code
2025-01-23 20:25:14 -05:00
6fb318f61c
Merge branch 'develop' into collected-small-changes
2025-01-23 20:22:14 -05:00
a0fcbc9b71
Merge pull request #4442 from akohlmey/freeze-fmt-lib-prepare-std_format
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Freeze fmt library at version 10.2.1 and add changes that prepare LAMMPS for transition to std::format
2025-01-23 20:21:42 -05:00
934bed29f5
Revert "apply workarounds for (probably bogus) warnings or errors from nvcc"
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This reverts commit 5ddad0bbde
2025-01-23 12:19:24 -05:00
b9a8ddbb8c
add versionadded tag
2025-01-23 12:12:46 -05:00
b5da9ce3e2
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-23 12:06:59 -05:00
0dfd5d821a
Merge pull request #4401 from mala-project/mala
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Kokkos versions of bispectrum and Gaussian descriptors on grid
2025-01-23 12:06:25 -05:00
f8484de195
more details about current and future compiler requirements
2025-01-23 12:02:51 -05:00
a30b5f9345
add check for fmt::print() to GitHub style check workflow
2025-01-23 11:30:13 -05:00
dac011b865
add placeholders for versionadded tags for new functions
2025-01-23 11:21:09 -05:00
d7ffa16817
small correction
2025-01-23 11:20:36 -05:00
493ff3017c
add tool for checking whether fmt::print() statements have crept in
2025-01-23 10:26:56 -05:00
49dc526bc8
doc fix for kspace_modify from @ndtrung81
2025-01-23 10:06:37 -05:00
790b124f6a
correct help text
2025-01-23 08:52:27 -05:00
57cc7b6817
programming style and error message updates
2025-01-23 06:00:41 -05:00
5803a62822
add check to fix drude to detect if core atoms without drude atom id exist
2025-01-23 06:00:16 -05:00
d1dc0f7efc
enable and apply clang-format
2025-01-23 04:54:45 -05:00
4be26c3480
add test whether drude particle was found locally and stop with error when not
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this handles two cases:
1 the actual drude particle is not in the sub-domain
2 the drude particle was never assigned by fix drude
2025-01-23 04:54:21 -05:00
3e4a50fe63
remove backward compatibility for compute_modify extra and compute_modify dynamic
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Now extra/dof and dynamic/dof are required
2025-01-23 04:52:05 -05:00
b016b135fa
added Compute::modify_param() function.
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This way individual computes can add custom keywords to compute_modify in
a similar fashion as fixes
2025-01-23 04:51:12 -05:00
048b96af65
Merge branch 'develop' into mala
2025-01-23 09:44:00 +01:00
55add23309
Merge pull request #7 from stanmoore1/mala
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Fix issues with GNU Make build
2025-01-23 09:43:16 +01:00
5959a01abd
Revert "import libfmt 11.0.1"
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This reverts commit fbc6ba4ef4
2025-01-23 03:41:29 -05:00
1aee093bfd
revert workaround for compiling with C++20 and later
2025-01-23 00:19:06 -05:00
1fef98dc50
Revert "import code for fmtlib 11.1.0"
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This reverts commit 833607f926
2025-01-23 00:17:01 -05:00
b5e48f6769
Revert "bugfix update to version 11.1.1"
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This reverts commit c9b69b00c5
2025-01-23 00:16:47 -05:00
80d00e3b3c
Revert "add bugfixes with update to version 11.1.2"
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This reverts commit 9e4a51d568
2025-01-23 00:16:29 -05:00
e26599c532
Revert "We no longer support Intel icc version 19 or older. Clean up checks/flags."
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This reverts commit 906117ff47
2025-01-23 00:15:48 -05:00
8f57539bab
work around the requirement that fmt::format() needs a constexpr string as format
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we need this change to make bot {fmt} compatible wth C++20 and later and also conform to std::format requirements
2025-01-23 00:13:27 -05:00
e4dbfee498
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
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
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
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
