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07f650a982
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try to work around compilation issues
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2025-06-02 17:02:38 -04:00 |
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60c33bfb95
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correct typos
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2025-06-02 16:37:21 -04:00 |
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23694ee4f5
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Merge branch 'develop' into cmake-adjustments
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2025-06-02 16:06:53 -04:00 |
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1fc8e05642
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roll back changes switching from MPI::MPI_CXX to MPI::MPI_C
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2025-06-02 15:48:40 -04:00 |
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1fae7e3f98
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remove support for obsolete MPICH library binaries for Windows
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2025-06-02 15:47:35 -04:00 |
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b5cf8eb9ed
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Merge pull request #4610 from akohlmey/minimum_image_flerr
Improve minimum image error messages
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2025-06-01 11:38:34 -04:00 |
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17ed72f99b
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show use of Domain::minimum_image_big() in second example block
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2025-05-31 23:36:36 -04:00 |
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ed535e5301
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fix minimum image bug detected by GitHub Copilot
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2025-05-31 23:34:41 -04:00 |
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c663a5ac1c
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undo substitution in comment
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2025-05-31 17:06:14 -04:00 |
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5ea7bec083
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update ATC library for minimum image API change
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2025-05-31 03:18:42 -04:00 |
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b05f5f8e3a
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add info about updating old source packages for minimum image API change
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2025-05-31 02:56:25 -04:00 |
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9d81246761
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add FLERR as first argument to Domain::minimum_image() and Domain::minimum_image_big()
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2025-05-31 02:28:53 -04:00 |
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8f56874d07
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Merge pull request #4527 from martok/fix-gauss
Add fix ave/moments
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2025-05-29 15:22:10 -04:00 |
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06af3b8c4a
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Fix typo in doc/src/fix_ave_moments.rst
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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2025-05-29 14:39:39 -04:00 |
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66c2e4f324
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improve documentation of moment corrections
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2025-05-29 14:27:16 +02:00 |
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f839532cf6
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silence compiler warnings
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2025-05-29 05:37:01 -04:00 |
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f12d1d3c5b
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we only need the MPI C library support for loading liblammps.so dynamically
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2025-05-29 05:34:51 -04:00 |
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be59eb6a70
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fix up two more inconsistent definitions
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2025-05-28 21:38:14 -04:00 |
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8f07b44dce
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Merge branch 'cmake-adjustments' of github.com:akohlmey/lammps into cmake-adjustments
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2025-05-28 21:35:42 -04:00 |
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3552847957
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consistent use of definitions to avoid CMake adding spurious '-D' prefixes
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2025-05-28 21:35:33 -04:00 |
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ce074d475f
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additional small changes to doc page and code comment
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2025-05-29 01:03:28 +02:00 |
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747ed4244f
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documentation updates based on review
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2025-05-28 13:04:27 +02:00 |
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6843424dad
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add version tag, rewrap, minor tweaks to doc page.
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2025-05-27 10:38:41 -04:00 |
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d59f7d3381
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Merge branch 'develop' into fix-gauss
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2025-05-27 10:34:07 -04:00 |
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271bdc1af7
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alternate way to specify defines for MPI tests
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2025-05-20 13:56:36 -04:00 |
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adce5bef84
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explicitly skip MPI C++ in GPU package library
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2025-05-19 22:20:50 -04:00 |
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380c878e5f
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Merge remote-tracking branch 'github/develop' into cmake-adjustments
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2025-05-19 22:15:51 -04:00 |
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2744647c75
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Merge pull request #4594 from akohlmey/collected-small-changes
Collected small changes
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2025-05-19 22:13:37 -04:00 |
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2cc1356384
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skip MPI C++ support also for libraries
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2025-05-19 22:09:38 -04:00 |
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510563f5f3
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explicitly skip MPI C++ interface in colvars
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2025-05-19 21:51:53 -04:00 |
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70e1bb50f1
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add skip C++ defines for LAMMPS library instead
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2025-05-19 21:40:44 -04:00 |
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186a6431f7
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directly disable C++ support when compiling main.cpp
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2025-05-19 21:27:57 -04:00 |
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09b174d129
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turn off C++ support
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2025-05-19 21:15:00 -04:00 |
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5a8da735f2
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explicitly use the MPI::C imported target on the main executable
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2025-05-19 21:14:33 -04:00 |
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ad63eb8bf7
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Merge branch 'develop' into cmake-adjustments
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2025-05-19 21:03:07 -04:00 |
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b3402eaae8
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Merge pull request #4424 from jtavenner-dev/kmc
add fix neighbor/swap
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2025-05-19 20:57:00 -04:00 |
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b9b59bd23c
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small clarifications and corrections. Sync with current state of affairs
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2025-05-19 11:31:42 -04:00 |
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a821654ef5
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correct error message
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2025-05-19 11:30:51 -04:00 |
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2968a62937
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continue refactoring for bio force field and water moldel discussions
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2025-05-17 23:30:18 -04:00 |
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e393b9803b
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add information about the OPC model to the TIP4P howto
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2025-05-17 22:41:42 -04:00 |
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63ee449dc1
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reformulate description of force components
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2025-05-17 21:15:48 -04:00 |
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031fab210f
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update unittest for change in compute pair/local
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2025-05-15 23:28:46 -04:00 |
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629ec2eabe
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update for consistency with docs
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2025-05-15 23:16:31 -04:00 |
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5fd4d6bb87
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remove directionCorrection and update docs for compute pair/local and compute bond/local
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2025-05-15 23:15:59 -04:00 |
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c3c0180649
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correctly check for 32bit integer overflow
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2025-05-15 08:15:35 -04:00 |
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19cfd08eb8
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correctly enable GPU package and make fix imd wait in background for bucky+cnt example
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2025-05-15 08:15:01 -04:00 |
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fd8fb74a88
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cannot use Kokkos-OpenMP with recent hipcc
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2025-05-15 07:47:19 -04:00 |
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35f08232ba
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update for Fedora 41/42
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2025-05-15 07:46:48 -04:00 |
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2b7c05c057
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properly select linker for modern clang compilers
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2025-05-15 04:02:44 -04:00 |
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179d4f0148
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work around C++ error
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2025-05-15 02:53:51 -04:00 |
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