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6685524fdb
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correctly apply environment variables
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2025-01-29 23:39:30 -05:00 |
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da1bbec0be
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set lmp pointer to NULL after delete to avoid using it or deleting it a second time
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2025-01-29 23:32:52 -05:00 |
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06bdb7b637
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refactor catching exceptions during LAMMPS initialization
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
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2025-01-29 23:09:48 -05:00 |
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29891e06c0
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correct dependency for efield/lepton tests
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2025-01-29 20:52:34 -05:00 |
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c4106f9d09
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Merge remote-tracking branch 'github/develop' into recover-failed-tests
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2025-01-29 19:39:58 -05:00 |
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74dca2daad
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Merge pull request #4310 from EiPiFun/develop-eipifun-with-doc
Add angleoffset for hbond/dreiding/morse and hbond/dreiding/lj
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2025-01-29 17:12:36 -05:00 |
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f5a8019654
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spelling fixes and updates for the manual
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2025-01-29 16:39:53 -05:00 |
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229916e11f
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whitespace
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2025-01-28 21:35:11 -05:00 |
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201d1a59b5
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the /angleoffset versions have their own different parameter file and reader
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2025-01-28 21:33:44 -05:00 |
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759a37cc75
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update and synchronize with implementation of the non-OPENMP version
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2025-01-28 21:33:03 -05:00 |
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8b85ee22a3
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use consistent formatting across all hbond/dreiding styles
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2025-01-28 21:32:13 -05:00 |
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f928df87a1
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Merge branch 'develop' into develop-eipifun-with-doc
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2025-01-28 19:42:13 -05:00 |
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800a5f6310
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Merge pull request #4409 from willzunker/mdr-rebase2
pair_style granular - MDR contact model
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2025-01-28 16:33:27 -05:00 |
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48f92a6404
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Merge pull request #4440 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-28 16:28:11 -05:00 |
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005433c7e3
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Merge branch 'develop' into develop-eipifun-with-doc
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2025-01-28 12:45:16 -07:00 |
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f8ac22ade7
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add flags and set up inheritance
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2025-01-28 12:42:34 -07:00 |
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bb83497f61
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add offset code to base omp files
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2025-01-28 12:40:50 -07:00 |
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1ebc109234
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-28 12:21:06 -05:00 |
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082fa6fae5
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-28 10:14:36 -07:00 |
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ab2c8af38d
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Fix issue with Kokkos QEq and ACKS2 when atoms are added and the neighlist isn't marked as rebuilt, original code by @alphataubio
Co-authored-by: Mitch Murphy <alphataubio@gmail.com>
Co-authored-by: Stan Moore <stanmoore1@gmail.com>
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2025-01-28 10:14:28 -07:00 |
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0f6ee5c8a1
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improve error messages
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2025-01-28 12:01:59 -05:00 |
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334dab68f7
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must flag function as override after adding virtual function in base class
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2025-01-28 05:37:24 -05:00 |
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026da76a3b
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cutoff radius related items
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2025-01-27 14:16:18 -08:00 |
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77e6a6dcef
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Suppress compiler warning since return value can be safely ignored
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2025-01-27 10:58:15 -07:00 |
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d42f881c06
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Remove unused variables to prevent compiler warnings
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2025-01-27 10:43:44 -07:00 |
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6bb022853e
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avoid segfault on command line errors
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2025-01-26 21:45:12 -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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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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