|
|
c6478e245a
|
fix up emitterutils source file in bundled yaml-cpp in ML-PACE for GCC 15+
|
2025-06-22 17:22:41 -04:00 |
|
|
|
c5920eeb8d
|
stop installing components from the downloaded pace library
|
2025-06-13 03:30:33 -04:00 |
|
|
|
dd30b5a258
|
add tool to regularize/reformat/reindent JSON files
|
2025-06-12 11:19:16 -04:00 |
|
|
|
3f58927829
|
one more correction
|
2025-06-04 12:22:43 -04:00 |
|
|
|
ba8dd4d380
|
only build the voro++ library when downloading
|
2025-06-04 12:10:58 -04:00 |
|
|
|
f9003e6a16
|
revert to single defition of LAMMPS integer sizes to be applied to GPU library
|
2025-06-02 23:47:08 -04:00 |
|
|
|
8a8fc2f1d8
|
apply -DLAMMPS_${LAMMPS_SIZES} consistently across all platforms
|
2025-06-02 20:29:00 -04:00 |
|
|
|
07f650a982
|
try to work around compilation issues
|
2025-06-02 17:02:38 -04:00 |
|
|
|
60c33bfb95
|
correct typos
|
2025-06-02 16:37:21 -04:00 |
|
|
|
1fc8e05642
|
roll back changes switching from MPI::MPI_CXX to MPI::MPI_C
|
2025-06-02 15:48:40 -04:00 |
|
|
|
1fae7e3f98
|
remove support for obsolete MPICH library binaries for Windows
|
2025-06-02 15:47:35 -04:00 |
|
|
|
adce5bef84
|
explicitly skip MPI C++ in GPU package library
|
2025-05-19 22:20:50 -04:00 |
|
|
|
510563f5f3
|
explicitly skip MPI C++ interface in colvars
|
2025-05-19 21:51:53 -04:00 |
|
|
|
ad63eb8bf7
|
Merge branch 'develop' into cmake-adjustments
|
2025-05-19 21:03:07 -04:00 |
|
|
|
b3402eaae8
|
Merge pull request #4424 from jtavenner-dev/kmc
add fix neighbor/swap
|
2025-05-19 20:57:00 -04:00 |
|
|
|
2b7c05c057
|
properly select linker for modern clang compilers
|
2025-05-15 04:02:44 -04:00 |
|
|
|
9abb171d05
|
more CMake scripting updates to use C style MPI libraries not C++
|
2025-05-15 02:49:02 -04:00 |
|
|
|
b3e7121535
|
modernize project() command and create project version string with dots
|
2025-05-15 02:14:35 -04:00 |
|
|
|
acd53ebd7c
|
update flag to accommodate changes in clang
|
2025-05-07 17:13:36 -04:00 |
|
|
|
ac556104c1
|
link to MPI C interface instead of C++
|
2025-05-07 17:12:57 -04:00 |
|
|
|
3b17ea5363
|
Merge pull request #4556 from Colvars/colvars-update
Update Colvars library to version 2025-04-18
|
2025-05-05 20:03:27 -04:00 |
|
|
|
cba479bf6e
|
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
|
2025-04-30 15:32:30 -04:00 |
|
|
|
67c6dc492b
|
update to ScaFaCoS version 1.0.4
|
2025-04-25 20:03:06 -04:00 |
|
|
|
4e69046e54
|
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.
|
2025-04-20 00:40:24 -06:00 |
|
|
|
ca246a50f1
|
Merge branch 'develop' of https://www.github.com/lammps/lammps into kmc
|
2025-04-14 15:37:47 -06:00 |
|
|
|
cdea2737c7
|
remove CMAKE_TUNE_FLAGS
|
2025-04-06 07:06:20 -04:00 |
|
|
|
9d61ff4bba
|
add support for compiling fully static LAMMPS executable with libcurl
|
2025-04-04 00:45:19 -04:00 |
|
|
|
1892189eaa
|
looking for libcurl components fails for some installations
|
2025-04-03 18:46:16 -04:00 |
|
|
|
a4f7c7e4c5
|
Update CMake for KOKKOS package
|
2025-03-31 12:29:08 -06:00 |
|
|
|
cea31e463d
|
remove references to -DLAMMPS_SMALLSMALL and trigger error when used
|
2025-03-14 10:20:31 -04:00 |
|
|
|
1c65907d72
|
Merge branch 'develop' into bye-bye-python-zwei
|
2025-02-13 17:01:39 -05:00 |
|
|
|
b188cdc044
|
add check for Python version. Require minimum of Python 3.6 (Sphinx requires 3.8)
|
2025-02-07 20:51:50 -05:00 |
|
|
|
6eddb3a33f
|
various minor tweaks and reformatting for CMake scripts
|
2025-02-07 20:50:14 -05:00 |
|
|
|
2ae07ec1cb
|
sync C++ standard selection with main CMakeLists.txt file
|
2025-02-04 17:00:12 -05:00 |
|
|
|
ea6e702184
|
Merge branch 'develop' of https://www.github.com/lammps/lammps into kmc
|
2025-01-28 19:00:08 -07:00 |
|
|
|
651c1b2bc2
|
Merge branch 'develop' into collected-small-changes
|
2025-01-21 20:06:50 -05:00 |
|
|
|
fbfdcbbac1
|
Merge branch 'develop' into kk_bug_fixes
|
2025-01-21 14:50:34 -07:00 |
|
|
|
f4b8200bcc
|
download plumed-2.9.3 by default now
|
2025-01-21 10:39:08 -05:00 |
|
|
|
9cb67de38f
|
Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
|
2025-01-20 15:50:48 -07:00 |
|
|
|
781b40643c
|
add deprecation warning for using accelerator offload with INTEL package
|
2025-01-14 20:49:00 -05:00 |
|
|
|
38c3477d2f
|
Merge pull request #4394 from rbberger/find-package-pace
ml-pace: allow linking to existing pace library
|
2025-01-09 19:41:19 -05:00 |
|
|
|
668435380b
|
Make sure that yaml-cpp::yaml-cpp exists
|
2025-01-08 15:41:37 -07:00 |
|
|
|
ec7be395ea
|
ml-pace: update tag
|
2025-01-08 11:48:34 -07:00 |
|
|
|
8595d8f05c
|
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
|
2025-01-07 10:04:43 -07:00 |
|
|
|
9e373e7cc1
|
Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
|
2025-01-07 10:02:34 -07:00 |
|
|
|
e31ca3c9c5
|
Update CMake
|
2024-12-24 10:35:05 -07:00 |
|
|
|
49b2b978e6
|
build system updates to skip fix neighbor/swap if VORONOI package is not installed
|
2024-12-20 19:20:51 -05:00 |
|
|
|
74cf599778
|
work around bug in FindVTK.cmake shipped with VTK 9.1 (and possibly other versions)
|
2024-12-19 08:32:34 -05:00 |
|
|
|
9e3f7e55ee
|
Update build systems for Kokkos v4.5.0
|
2024-12-13 09:32:45 -07:00 |
|
|
|
c2b6ce5786
|
remove src/KOKKOS/group_kokkos.cpp
|
2024-12-04 18:02:44 -05:00 |
|
