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9cb67de38f
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Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
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2025-01-20 15:50:48 -07:00 |
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29397b4a44
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Fix more issues in fix langevin/kk pointed out by @ndtrung81
Co-authored-by: Trung Nguyen <ndactrung@gmail.com>
Co-authored-by: Stan Moore <stanmoore1@gmail.com>
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2025-01-20 15:50:21 -07:00 |
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ffa4765b15
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Merge pull request #4241 from gsalkuin/develop
Add new fix to compute force and torque due to electric potential
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2025-01-14 20:33:10 -05:00 |
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89370efe39
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Merge branch 'develop' into develop
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2025-01-14 19:12:14 -05:00 |
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906399b14f
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Merge pull request #3 from srtee/efield_lepton_updates
Efield lepton updates
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2025-01-14 19:11:09 -05:00 |
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bbb7d86614
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Merge pull request #4410 from soniasalomoni/pair_d3
pair_style d3 - D3 dispersion corrections
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2025-01-14 18:21:52 -05:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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b27aa31baa
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fix whitespace
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2025-01-14 22:35:56 +10:00 |
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276b8d9c93
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streamline Lepton variable update process with ptr-vectors
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2025-01-14 22:31:42 +10:00 |
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1f7533029b
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deduplicate force and torque calculations
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2025-01-14 22:08:16 +10:00 |
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edb068c43f
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Merge pull request #4426 from akohlmey/update-to-fmtlib-11.1
Update embedded fmtlib copy to version 11.1
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2025-01-14 01:24:57 -05:00 |
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31d1addfad
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Merge pull request #4434 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-14 00:41:10 -05:00 |
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7b9f7be485
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replace vecs with arrays since size known at compile-time; make phi and dphi flagging uniform
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2025-01-14 14:47:33 +10:00 |
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7c8c8c9d01
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update patch for WHAM code
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2025-01-13 22:07:44 -05:00 |
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b56b8a016a
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Merge pull request #2 from akohlmey/efield_lepton_updates
Fix efield/lepton updates
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2025-01-13 20:40:17 -05:00 |
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c2868c448e
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-13 20:34:14 -05:00 |
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754517dcf6
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-13 20:32:01 -05:00 |
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6d7926a026
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add missing lammps_expand() function
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2025-01-13 19:13:34 -05:00 |
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663f812799
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fix inconsistent backquotes
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2025-01-13 19:05:04 -05:00 |
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55a3b28f7d
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replace CR-LF with LF
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2025-01-13 16:19:40 -05:00 |
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8705a14b35
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create logs for example input
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2025-01-13 16:18:24 -05:00 |
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ec669676d0
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remove unused variables
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2025-01-13 16:11:14 -05:00 |
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742c869534
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Merge branch 'develop' into gsalkuin/develop
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2025-01-13 16:08:18 -05:00 |
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be048fc636
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cosmetic changes
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2025-01-13 16:01:18 -05:00 |
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ddff545a4c
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Merge pull request #4431 from Becksteinlab/imd-v3-integration
Interactive Molecular Dynamics [IMD] Version 3 implementation
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2025-01-13 15:59:41 -05:00 |
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62aa803d53
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order list of removed commands and packages in reverse order of their removal date
also add an (automatic) table of contents simplify finding something
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2025-01-13 12:03:31 -05:00 |
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a22c58cd47
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add missing update to invoked_bonds in ComputeReaxFFAtomKokkos
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2025-01-13 00:17:05 -07:00 |
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686326a999
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-13 01:05:48 -05:00 |
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528770f07d
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Merge pull request #4344 from lammps/cmake-cpp-std-deprecation
Prepare development branch for requiring C++17 and deprecating GNU make support for some packages
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2025-01-13 01:05:07 -05:00 |
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d692a99e4d
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print PyLammps deprecation warning only once and only from MPI rank 0
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2025-01-13 00:04:14 -05:00 |
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dd6fea3fcd
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Merge branch 'develop' into cmake-cpp-std-deprecation
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2025-01-12 23:54:50 -05:00 |
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e20f3ec874
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macOS does not like forward declarations for standard C++ classes
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2025-01-12 23:50:33 -05:00 |
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f50edb5a38
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Merge pull request #4369 from rbberger/deprecate_pylammps
Python interface updates
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2025-01-12 23:30:22 -05:00 |
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0aadc4cf46
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use mutex to avoid race condition when accessing thermo data during run
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2025-01-12 23:27:17 -05:00 |
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78850efaed
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also warn that KOKKOS will end support for legacy builds in Summer 2025
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2025-01-12 21:57:25 -05:00 |
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7c990f8b0e
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improve wording
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2025-01-12 21:56:54 -05:00 |
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2df402c4ff
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Merge branch 'develop' into cmake-cpp-std-deprecation
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2025-01-12 21:47:02 -05:00 |
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906117ff47
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We no longer support Intel icc version 19 or older. Clean up checks/flags.
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2025-01-12 21:46:04 -05:00 |
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c476e6704b
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revert workarounds for Intel ICC 19.x
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2025-01-12 20:13:24 -05:00 |
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4519489f8b
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fix unit test and another workaround for intel compilers
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2025-01-12 19:42:03 -05:00 |
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c8a46fe4ce
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make better use for std calls and improve error messages
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2025-01-12 17:48:50 -05:00 |
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943504fd98
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move timespec2seconds exception handling to calling function
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2025-01-12 17:48:20 -05:00 |
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60b10c1588
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Merge remote-tracking branch 'github/develop' into update-to-fmtlib-11.1
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2025-01-12 16:52:56 -05:00 |
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f34ae8a011
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simplify
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2025-01-12 16:49:49 -05:00 |
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296f1ab29f
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alternate attempts to work around intel icc 19 limitations
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2025-01-12 16:43:37 -05:00 |
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7b60abf569
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add LAMMPS customization for Intel compilers
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2025-01-12 16:11:50 -05:00 |
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9e4a51d568
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add bugfixes with update to version 11.1.2
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2025-01-12 15:41:37 -05:00 |
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a5c3305c42
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sync with lammps tutorials paper description
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2025-01-12 15:09:42 -05:00 |
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85dec585a6
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add tests for lammps_eval() and its python counterpart
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2025-01-12 14:49:07 -05:00 |
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dce1231052
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add a lammps_eval() function to the C library interface and all derived wrappers
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2025-01-12 00:39:18 -05:00 |
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