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938f7fa0ef
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remove clang-tidy support from CMake since we now run this automatically
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2025-06-24 07:49:57 -04:00 |
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c6478e245a
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fix up emitterutils source file in bundled yaml-cpp in ML-PACE for GCC 15+
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2025-06-22 17:22:41 -04:00 |
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53fec5563c
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Merge pull request #4543 from d-immel/apip
adaptive-precision interatomic potentials (APIP)
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2025-06-16 15:56:12 -04:00 |
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c5920eeb8d
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stop installing components from the downloaded pace library
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2025-06-13 03:30:33 -04:00 |
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6df845a8d8
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Merge remote-tracking branch 'github/develop' into apip
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2025-06-12 22:27:03 -04:00 |
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550048f458
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-12 21:21:38 -04:00 |
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97b85d34f2
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Fix GPU architecture in CUDA preset for Kokkos
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2025-06-12 16:02:38 -04:00 |
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dd30b5a258
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add tool to regularize/reformat/reindent JSON files
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2025-06-12 11:19:16 -04:00 |
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9a65ab2c4d
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Merge branch 'develop' into apip_devel and solve merge conflict in set.
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2025-06-06 13:32:00 +02:00 |
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3f58927829
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one more correction
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2025-06-04 12:22:43 -04:00 |
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ba8dd4d380
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only build the voro++ library when downloading
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2025-06-04 12:10:58 -04:00 |
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f9003e6a16
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revert to single defition of LAMMPS integer sizes to be applied to GPU library
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2025-06-02 23:47:08 -04:00 |
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8a8fc2f1d8
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apply -DLAMMPS_${LAMMPS_SIZES} consistently across all platforms
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2025-06-02 20:29:00 -04:00 |
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688800038a
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force skip MPI for C++ setting into cache
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2025-06-02 20:14:11 -04:00 |
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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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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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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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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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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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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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9abb171d05
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more CMake scripting updates to use C style MPI libraries not C++
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2025-05-15 02:49:02 -04:00 |
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b3e7121535
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modernize project() command and create project version string with dots
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2025-05-15 02:14:35 -04:00 |
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85f0853910
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Merge branch 'develop' into cmake-adjustments
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2025-05-14 20:11:01 -04:00 |
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acd53ebd7c
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update flag to accommodate changes in clang
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2025-05-07 17:13:36 -04:00 |
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ac556104c1
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link to MPI C interface instead of C++
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2025-05-07 17:12:57 -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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8c1aada9cb
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Support constant lambda in APIP.
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2025-04-10 16:05:16 +02:00 |
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139ecd0e90
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Merge branch 'lammps:develop' into develop_ap
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2025-04-08 16:03:25 +02:00 |
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535d08895a
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Add APIP package.
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2025-04-08 15:26:45 +02:00 |
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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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