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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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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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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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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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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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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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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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be596cca0c
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revert setting to run flatpak builder test action only after merges
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2025-01-11 19:31:31 -05:00 |
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cf2e800aaa
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extract bundle from local flatpak repo and try to install it
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2025-01-11 19:20:06 -05:00 |
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672faf9fe5
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operate on "develop" branch
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2025-01-11 19:06:49 -05:00 |
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fb1c090f19
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revert to lammps repo
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2025-01-11 18:59:22 -05:00 |
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cb2acb633b
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update workflow
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2025-01-11 18:56:59 -05:00 |
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61c541ff92
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add github action to build LAMMPS-GUI as flatpak
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2025-01-11 18:47:35 -05:00 |
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91dfa41494
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-11 18:17:04 -05:00 |
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a443fe4142
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Merge pull request #4433 from farrelljd-iop/angle-mwlc
Angle style MWLC (meltable wormlike chain)
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2025-01-11 18:07:36 -05:00 |
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b508229bd2
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adapt to LAMMPS programming style
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2025-01-11 18:05:16 -05:00 |
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8b2c852121
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correct and update the Python Howto
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2025-01-11 17:54:44 -05:00 |
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994a631150
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add "post no" for single-shot runs
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2025-01-11 17:43:05 -05:00 |
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be62d7e04b
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Merge pull request #4 from akohlmey/imd-v3-updates
Add separator comments
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2025-01-11 11:51:08 -07:00 |
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0d85c5c704
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add separators
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2025-01-11 11:13:47 -05:00 |
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e3f930b33f
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Merge pull request #1 from akohlmey/angle-mwlc
Small updates to PR #4433
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2025-01-11 10:04:12 +08:00 |
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3126482c48
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update variable command tests to include whitespace
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2025-01-10 20:53:24 -05:00 |
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c4a5906382
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stop checking ML-PACE with coverity scan as recent CMake changes break it
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2025-01-10 20:12:09 -05:00 |
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4f6c3d12f7
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avoid variable definition error: expected 3 arguments but found N
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2025-01-10 20:10:53 -05:00 |
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dbc6f77e53
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Merge branch 'develop' into deprecate_pylammps
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2025-01-10 16:01:06 -07:00 |
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6732013935
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apply clang-format
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2025-01-10 12:17:29 -05:00 |
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5a0222153a
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small doc updates and corrections
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2025-01-10 12:15:24 -05:00 |
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e858c8a78d
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Merge branch 'develop' into angle-mwlc
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2025-01-10 14:33:50 +08:00 |
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4af328cba1
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added contributing author email
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2025-01-10 14:08:34 +08:00 |
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5490336543
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added a unit test
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2025-01-10 14:06:00 +08:00 |
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6bdc58baaf
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improved the documentation
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2025-01-10 14:05:19 +08:00 |
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