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a4f02fbad3
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handle the case when pair-wise cutoff varies and neighbor list is not sufficient
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2025-01-14 10:04:16 -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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af1f442b97
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increment bugfix for "inputs local"
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2025-01-14 07:06:37 -05:00 |
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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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e682f3d3e5
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work on docs
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2025-01-14 01:19:25 -05:00 |
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783d21c19b
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these functions do not create errors or throw exceptions
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2025-01-14 00:55:48 -05:00 |
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a50343077d
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Merge remote-tracking branch 'github/develop' into python_computes
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2025-01-14 00:53:19 -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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1d2f42dce9
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Merge branch 'develop' into develop
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2025-01-13 14:24:22 -06:00 |
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2a5e20c1c1
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Merge remote-tracking branch 'origin/develop' into hybrid-scaled-peratom
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2025-01-13 12:20:53 -07:00 |
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dd8cc3ebdd
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Merge remote-tracking branch 'upstream/develop' into develop
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2025-01-13 12:18:51 -07:00 |
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1d1320f648
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Merge remote-tracking branch 'origin/develop' into python_computes
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2025-01-13 10:51:33 -07:00 |
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83a73ba0b9
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library: add API for compute clearstep and addstep
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2025-01-13 10:51:19 -07:00 |
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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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2898592bb4
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Merge branch 'develop' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-13 17:45:11 +02:00 |
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f3b1f56fa8
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Merge pull request #1 from BarakHirshberg/bosonic-pimd-langevin
Bosonic pimd langevin
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2025-01-13 17:38:25 +02:00 |
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795a5daade
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removed html folder which was added by accident
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2025-01-13 17:37:13 +02:00 |
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a5eb0dc105
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went over text
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2025-01-13 17:22:56 +02:00 |
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edca6eb4db
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this is a lost cause
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2025-01-13 14:55:48 +00:00 |
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60583c5e35
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-13 16:48:16 +02:00 |
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a5e28252cf
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add referece for virial works for bosons
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2025-01-13 16:47:30 +02:00 |
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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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dc7f28c4c0
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Merge branch 'develop' into add-error-explanations
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2025-01-13 01:27:34 -05:00 |
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77d8942589
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Merge branch 'develop' into group-bitmap-accessor
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2025-01-13 01:08:47 -05:00 |
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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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