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4c22410548
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docs: molIDs range from 1 to # molecules
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2025-01-25 23:41:35 -05:00 |
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991b8c11ff
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delete option: reset molecule ID to index from 1
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2025-01-25 23:38:15 -05:00 |
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464d9d82d6
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return correct clusterIDs even on first timestep
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2025-01-25 23:33:04 -05:00 |
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baf9a9b2d2
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need to update delete_Tcount before returning
needs to be every timestep, regarding of Nfreq, etc. settings
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2025-01-25 23:14:09 -05:00 |
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00054a8d97
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Merge branch 'add-error-explanations' of github.com:lammps/lammps into add-error-explanations
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2025-01-25 21:50:39 -05:00 |
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28bc5fb2bd
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revise error messages to use pointers where possible and meaningful
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2025-01-25 20:37:55 -05:00 |
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f8750baf4e
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whitespace
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2025-01-25 20:37:22 -05:00 |
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281336800a
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Another error url for nbins
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2025-01-25 15:05:50 -07:00 |
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9fb8cc1d17
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drafting error urls for nbin classes
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2025-01-25 14:59:55 -07:00 |
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8482d150e1
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update label
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2025-01-25 16:22:12 -05:00 |
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ccc790265d
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geometric center -> com
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2025-01-25 16:21:21 -05:00 |
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ceac416f9a
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average charge -> total charge in pos file
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2025-01-25 15:16:26 -05:00 |
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0a954b0129
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per-atom mass bugfix for delete keyword
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2025-01-25 14:44:18 -05:00 |
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cbd99d29cf
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update pointers in case changed at some point
is 'clusterID' name for per-atom property too general?
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2025-01-25 14:17:20 -05:00 |
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d5b82562bd
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Merge branch 'develop' into group-bitmap-accessor
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2025-01-25 13:49:33 -05:00 |
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4bdc02ef3a
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bugfix for when not using variable Nlimit
for delete option
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2025-01-24 23:41:00 -05:00 |
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3a44a03f04
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migrate clusterID to fix property/atom
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2025-01-24 23:29:10 -05:00 |
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563b5b0997
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flush buffers after writing error messages
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2025-01-24 20:43:12 -05:00 |
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e039927a31
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convert fix ave/histo to have improved error messages
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2025-01-23 22:29:56 -05:00 |
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8c6d0bef41
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remove repeated code
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2025-01-23 20:25:14 -05:00 |
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6fb318f61c
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Merge branch 'develop' into collected-small-changes
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2025-01-23 20:22:14 -05:00 |
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a0fcbc9b71
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Merge pull request #4442 from akohlmey/freeze-fmt-lib-prepare-std_format
Freeze fmt library at version 10.2.1 and add changes that prepare LAMMPS for transition to std::format
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2025-01-23 20:21:42 -05:00 |
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934bed29f5
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Revert "apply workarounds for (probably bogus) warnings or errors from nvcc"
This reverts commit 5ddad0bbde.
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2025-01-23 12:19:24 -05:00 |
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b9a8ddbb8c
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add versionadded tag
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2025-01-23 12:12:46 -05:00 |
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b5da9ce3e2
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-23 12:06:59 -05:00 |
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0dfd5d821a
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Merge pull request #4401 from mala-project/mala
Kokkos versions of bispectrum and Gaussian descriptors on grid
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2025-01-23 12:06:25 -05:00 |
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f8484de195
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more details about current and future compiler requirements
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2025-01-23 12:02:51 -05:00 |
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a771277a6c
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Merge branch 'develop' into add-error-explanations
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2025-01-23 11:35:55 -05:00 |
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a30b5f9345
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add check for fmt::print() to GitHub style check workflow
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2025-01-23 11:30:13 -05:00 |
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dac011b865
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add placeholders for versionadded tags for new functions
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2025-01-23 11:21:09 -05:00 |
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d7ffa16817
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small correction
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2025-01-23 11:20:36 -05:00 |
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493ff3017c
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add tool for checking whether fmt::print() statements have crept in
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2025-01-23 10:26:56 -05:00 |
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49dc526bc8
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doc fix for kspace_modify from @ndtrung81
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2025-01-23 10:06:37 -05:00 |
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790b124f6a
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correct help text
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2025-01-23 08:52:27 -05:00 |
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57cc7b6817
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programming style and error message updates
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2025-01-23 06:00:41 -05:00 |
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5803a62822
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add check to fix drude to detect if core atoms without drude atom id exist
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2025-01-23 06:00:16 -05:00 |
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d1dc0f7efc
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enable and apply clang-format
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2025-01-23 04:54:45 -05:00 |
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4be26c3480
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add test whether drude particle was found locally and stop with error when not
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
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2025-01-23 04:54:21 -05:00 |
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3e4a50fe63
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remove backward compatibility for compute_modify extra and compute_modify dynamic
Now extra/dof and dynamic/dof are required
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2025-01-23 04:52:05 -05:00 |
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b016b135fa
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added Compute::modify_param() function.
This way individual computes can add custom keywords to compute_modify in
a similar fashion as fixes
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2025-01-23 04:51:12 -05:00 |
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048b96af65
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Merge branch 'develop' into mala
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2025-01-23 09:44:00 +01:00 |
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55add23309
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Merge pull request #7 from stanmoore1/mala
Fix issues with GNU Make build
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2025-01-23 09:43:16 +01:00 |
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5959a01abd
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Revert "import libfmt 11.0.1"
This reverts commit fbc6ba4ef4.
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2025-01-23 03:41:29 -05:00 |
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1aee093bfd
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revert workaround for compiling with C++20 and later
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2025-01-23 00:19:06 -05:00 |
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1fef98dc50
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Revert "import code for fmtlib 11.1.0"
This reverts commit 833607f926.
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2025-01-23 00:17:01 -05:00 |
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b5e48f6769
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Revert "bugfix update to version 11.1.1"
This reverts commit c9b69b00c5.
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2025-01-23 00:16:47 -05:00 |
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80d00e3b3c
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Revert "add bugfixes with update to version 11.1.2"
This reverts commit 9e4a51d568.
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2025-01-23 00:16:29 -05:00 |
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e26599c532
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Revert "We no longer support Intel icc version 19 or older. Clean up checks/flags."
This reverts commit 906117ff47.
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2025-01-23 00:15:48 -05:00 |
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8f57539bab
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work around the requirement that fmt::format() needs a constexpr string as format
we need this change to make bot {fmt} compatible wth C++20 and later and also conform to std::format requirements
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2025-01-23 00:13:27 -05:00 |
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e4dbfee498
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replace fmt::print() with utils::print()
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2025-01-23 00:11:31 -05:00 |
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