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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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fbfe1e6a7c
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-05-05 20:13:42 -04:00 |
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3b17ea5363
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Merge pull request #4556 from Colvars/colvars-update
Update Colvars library to version 2025-04-18
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2025-05-05 20:03:27 -04:00 |
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3fafec9cba
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do not try to suppress nvcc warning with LLVM based compilers. those fail when configuring MPI.
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2025-05-02 16:02:42 -04:00 |
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cba479bf6e
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Update Colvars library to version 2025-04-18
The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06:
- 752 New tool poisson_integrator_conv
https://github.com/Colvars/colvars/pull/752 (@jhenin)
- 733 Custom grids for all biases
https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin)
- 776 Avoid error in acos and asin with fast-math
https://github.com/Colvars/colvars/pull/776 (@jhenin)
- 773 fix: fix the clang build test failure of OPES
https://github.com/Colvars/colvars/pull/773 (@HanatoK)
- 768 fix: clamp the input values of asin and acos in case of fast math on aarch64
https://github.com/Colvars/colvars/pull/768 (@HanatoK)
- 761 Add debug code for the Jacobi failure
https://github.com/Colvars/colvars/pull/761 (@HanatoK)
- 759 min_image fix; Saves long runs from crashes;
https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA)
- 757 Fix MSVC OpenMP issue
https://github.com/Colvars/colvars/pull/757 (@HanatoK)
- 755 Fix indentation of 'Init CVC' message in standard output
https://github.com/Colvars/colvars/pull/755 (@jhenin)
- 750 Optimize and simplify the calculation of dihedral gradients
https://github.com/Colvars/colvars/pull/750 (@HanatoK)
- 749 Add references to new Colvars paper
https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin)
- 740 Report the specific C++ standard at init time, stop warning about C++97/03
https://github.com/Colvars/colvars/pull/740 (@giacomofiorin)
- 731 Improve detection of hard/mathematical boundaries
https://github.com/Colvars/colvars/pull/731 (@giacomofiorin)
- 729 Optimize the fit gradients
https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin)
- 728 Fix undefined behavior when getting the current working directory from std::filesystem
https://github.com/Colvars/colvars/pull/728 (@giacomofiorin)
- 727 Add patchversion scripting command
https://github.com/Colvars/colvars/pull/727 (@giacomofiorin)
- 724 Fix gradients and metric functions of distanceDir
https://github.com/Colvars/colvars/pull/724 (@giacomofiorin)
- 715 Add missing rotation in orientation component
https://github.com/Colvars/colvars/pull/715 (@giacomofiorin)
- 713 fix: try to solve #87 for non-scala components
https://github.com/Colvars/colvars/pull/713 (@HanatoK)
- 709 Implementation of OPES in Colvars
https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin)
- 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
https://github.com/Colvars/colvars/pull/706 (@alphataubio)
- 570 enable use of CVs defined by PyTorch neural network models
https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin)
Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
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2025-04-30 15:32:30 -04:00 |
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67c6dc492b
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update to ScaFaCoS version 1.0.4
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2025-04-25 20:03:06 -04:00 |
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0ff17967b0
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Merge branch 'fix_omp_detection' of github.com:rbberger/lammps into collected-small-fixes
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2025-04-20 10:37:04 -04:00 |
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4e69046e54
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cmake: fix omp.h detection
CMAKE_REQUIRED_LINK_OPTIONS needs to be a ;-separated list.
See https://cmake.org/cmake/help/latest/module/CheckIncludeFileCXX.html.
Fixes OpenMP detection with AppleClang when libomp is manually provided.
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2025-04-20 00:40:24 -06:00 |
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c088ce2f51
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fix typo
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2025-04-19 11:05:52 -04:00 |
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699e5bee07
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Merge branch 'fix_cmake_list' of github.com:alinelena/lammps into collected-small-fixes
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2025-04-19 11:02:45 -04:00 |
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bd427ecf7a
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do not make CMAKE_CXX_FLAGS a list of springs, ends up adding ; to the flags breaking compilation
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2025-04-19 08:57:54 +01:00 |
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6e2d7f48d7
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alternate approach to include header from thirdparty dir
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2025-04-17 14:10:03 -04:00 |
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ca246a50f1
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Merge branch 'develop' of https://www.github.com/lammps/lammps into kmc
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2025-04-14 15:37:47 -06:00 |
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b6dae216d3
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no need to set build type specific flags
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2025-04-07 22:48:18 -04:00 |
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3d13227287
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convert compiler workaround from augmenting compiler flags to target_compile_definition()
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2025-04-07 22:17:08 -04:00 |
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cdea2737c7
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remove CMAKE_TUNE_FLAGS
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2025-04-06 07:06:20 -04:00 |
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9d61ff4bba
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add support for compiling fully static LAMMPS executable with libcurl
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2025-04-04 00:45:19 -04:00 |
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1892189eaa
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looking for libcurl components fails for some installations
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2025-04-03 18:46:16 -04:00 |
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a4f7c7e4c5
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Update CMake for KOKKOS package
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2025-03-31 12:29:08 -06:00 |
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07c0c435ef
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Merge branch 'develop' into remove-smallsmall
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2025-03-15 02:11:02 -04:00 |
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cea31e463d
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remove references to -DLAMMPS_SMALLSMALL and trigger error when used
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2025-03-14 10:20:31 -04:00 |
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9b1dca201f
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rewrite incorrect statement
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2025-03-06 15:45:24 -05:00 |
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1c65907d72
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Merge branch 'develop' into bye-bye-python-zwei
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2025-02-13 17:01:39 -05:00 |
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b188cdc044
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add check for Python version. Require minimum of Python 3.6 (Sphinx requires 3.8)
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2025-02-07 20:51:50 -05:00 |
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6eddb3a33f
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various minor tweaks and reformatting for CMake scripts
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2025-02-07 20:50:14 -05:00 |
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2ae07ec1cb
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sync C++ standard selection with main CMakeLists.txt file
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2025-02-04 17:00:12 -05:00 |
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ea6e702184
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Merge branch 'develop' of https://www.github.com/lammps/lammps into kmc
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2025-01-28 19:00:08 -07:00 |
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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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e26599c532
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Revert "We no longer support Intel icc version 19 or older. Clean up checks/flags."
This reverts commit 906117ff47.
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2025-01-23 00:15:48 -05:00 |
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651c1b2bc2
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Merge branch 'develop' into collected-small-changes
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2025-01-21 20:06:50 -05:00 |
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fbfdcbbac1
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Merge branch 'develop' into kk_bug_fixes
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2025-01-21 14:50:34 -07:00 |
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f4b8200bcc
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download plumed-2.9.3 by default now
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2025-01-21 10:39:08 -05:00 |
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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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781b40643c
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add deprecation warning for using accelerator offload with INTEL package
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2025-01-14 20:49:00 -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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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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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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38c3477d2f
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Merge pull request #4394 from rbberger/find-package-pace
ml-pace: allow linking to existing pace library
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2025-01-09 19:41:19 -05:00 |
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02a8a9d706
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make LAMMPS_ASYNC_IMD a CMake variable, too, and document it properly
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2025-01-08 20:50:16 -05:00 |
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668435380b
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Make sure that yaml-cpp::yaml-cpp exists
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2025-01-08 15:41:37 -07:00 |
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ec7be395ea
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ml-pace: update tag
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2025-01-08 11:48:34 -07:00 |
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8595d8f05c
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
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2025-01-07 10:04:43 -07:00 |
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9e373e7cc1
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Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
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2025-01-07 10:02:34 -07:00 |
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d87abc0d01
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correct CMake script code for including WHAM executables in macOS app-bundle
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2025-01-02 17:25:44 -05:00 |
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e31ca3c9c5
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Update CMake
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2024-12-24 10:35:05 -07:00 |
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49b2b978e6
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build system updates to skip fix neighbor/swap if VORONOI package is not installed
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2024-12-20 19:20:51 -05:00 |
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74cf599778
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work around bug in FindVTK.cmake shipped with VTK 9.1 (and possibly other versions)
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2024-12-19 08:32:34 -05:00 |
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9e3f7e55ee
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Update build systems for Kokkos v4.5.0
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2024-12-13 09:32:45 -07:00 |
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c2b6ce5786
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remove src/KOKKOS/group_kokkos.cpp
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2024-12-04 18:02:44 -05:00 |
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