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5bbdfe5b4f
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enabled the use of heffte for the cpu backend
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2023-12-01 15:12:23 -05:00 |
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87c9891c07
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Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
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2023-11-28 09:13:37 +01:00 |
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99f0a7aa8e
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upd version string in ML-PACE package
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2023-11-27 22:38:35 +01:00 |
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c0631c9bd2
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add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
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2023-11-25 23:04:18 +01:00 |
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2e421b2eac
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fix ML_PACE.cmake
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2023-11-22 10:36:39 +01:00 |
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77549414ae
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- implementation of ZBL-core repulsion with smooth transition from ACE to ZBL + Kokkos implementation
- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
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2023-11-22 10:19:18 +01:00 |
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6b822c1d0e
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Update CMake
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2023-11-21 15:13:56 -07:00 |
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3c73882a68
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update Purge.list and avoid redundant checks
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2023-11-19 08:59:27 -05:00 |
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ceed4c7db8
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for consistency with CMake 3.12+ we should set Python_EXECUTABLE instead of PYTHON_EXECUTABLE
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2023-10-24 07:51:54 -04:00 |
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d29ae7af92
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upd ML-PACE.cmake and Install.py (new version v.2023.10.04 and checksum) that should fix build issues with KOKOKOS
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2023-10-13 12:05:28 +02:00 |
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63aa467959
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add support of computing B-grads (and C-tilde grads)
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2023-10-04 12:32:24 +02:00 |
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a86c0ed671
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suppress pointless warning by MSVC++ compilers
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2023-08-19 17:48:03 -04:00 |
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2728f6763e
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updated output and cross-check
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2023-08-14 18:47:27 -04:00 |
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b53c564190
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update clang-format detection for compatibility with Debian
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2023-08-14 15:13:43 -04:00 |
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ecb28e8e2e
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Merge branch 'develop' into cmake-3.16
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2023-08-04 04:26:30 -04:00 |
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e467461cac
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Merge pull request #3736 from lammps/always-exceptions
Always throw exceptions for errors
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2023-08-03 21:00:19 -04:00 |
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2305c4cb30
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Merge branch 'develop' into cmake-3.16
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2023-08-03 17:39:15 -04:00 |
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794e3d11df
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Merge pull request #3670 from stanmoore1/kk_update_4.0
Update Kokkos library in LAMMPS to v4.1.0
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2023-08-03 17:36:22 -04:00 |
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6e9a6e6b0b
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Merge pull request #3856 from akohlmey/remove-mscg-package
Remove MSCG package from LAMMPS distribution
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2023-08-03 17:29:56 -04:00 |
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4ed98083e0
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Merge branch 'develop' into always-exceptions
# Conflicts:
# src/library.cpp
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2023-08-03 16:50:50 -04:00 |
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e0055ea929
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-08-03 13:42:48 -06:00 |
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6b50daf5b7
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Merge branch 'collected-small-fixes' into lammps-gui
# Conflicts:
# cmake/CMakeLists.txt
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2023-08-01 03:07:56 -04:00 |
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b87ced52b4
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first minimal stab at LAMMPS GUI
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2023-07-24 19:07:33 -04:00 |
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e299fa9aab
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add option to skip building for multiple GPU archs
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2023-07-20 14:00:21 -04:00 |
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7aec563b86
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building lammps-shell requires pkg-config
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2023-07-18 17:02:48 -04:00 |
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9b7bd71ab6
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remove MSCG package from LAMMPS distribution
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2023-07-16 21:04:58 -04:00 |
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78470febbd
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-07-14 17:59:15 -06:00 |
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5878040f26
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skip undesired 'make install' targets from bundled Kokkos library
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2023-07-01 18:44:57 -04:00 |
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b50fc0be78
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remove obsolete CONFIGURE_DEPENDS backward compatibility hack
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2023-06-30 23:19:53 -04:00 |
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71b48253e8
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remove special case CMake code for versions before 3.16
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2023-06-30 23:15:37 -04:00 |
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7c9b7eecf3
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Update CMake
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2023-06-29 10:48:35 -06:00 |
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fc365d3d5f
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Merge branch 'develop' into always-exceptions
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2023-06-22 10:53:36 -04:00 |
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e1573a11a6
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Update CMake
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2023-06-05 15:07:07 -06:00 |
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39eaab5278
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Merge branch 'kk_update_3.7.2' of github.com:stanmoore1/lammps into kk_update_4.0
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2023-06-05 11:05:26 -06:00 |
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741db3da28
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-06-05 10:55:24 -06:00 |
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2e09ba2702
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Update CMake
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2023-06-05 10:08:20 -06:00 |
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4c65aa572d
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Prefer custom python interpreter set via -DPython_EXECUTABLE if possible
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2023-05-10 18:48:47 -04:00 |
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7b5fecfad7
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make phana installation in LAMMPS compatible with ubuntu 18.04LTS
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2023-05-02 17:24:38 -04:00 |
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478058119b
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integrate CMake build procedure for tools/phonon
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2023-05-01 20:14:52 -04:00 |
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7cfe45c00b
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Adding gsl version, cmake options, readme files
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2023-04-25 10:29:39 -06:00 |
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f138117ecf
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
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2023-04-18 12:36:08 -06:00 |
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0cd5ae5f2e
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remove -DLAMMPS_EXCEPTIONS and always enable the corresponding code paths
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2023-04-15 17:49:08 -04:00 |
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93ecbbdcff
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Modified CMAKE file so we can hopefully use the PLUMED_SUFFIX
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2023-04-13 15:42:26 +01:00 |
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9a1250a9d7
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Merge branch 'develop' of https://github.com/lammps/lammps into granular-kokkos
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2023-04-10 12:46:13 -06:00 |
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ff5b4e971d
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Merge pull request #3725 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-04-10 13:53:16 -04:00 |
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415be03f6c
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improve dependency processing
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2023-04-10 09:26:49 -04:00 |
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bc4d664f2b
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Fully integrate cross-compiling Plumed2 lib into CMake build system
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2023-04-10 07:23:46 -04:00 |
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f84a31dfdf
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change folder for patches, so we can set PLUMED_ROOT accordigly
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2023-04-09 01:46:58 -04:00 |
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71700b8765
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use explicit target to update/copy precompiled plumed files
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2023-04-08 18:07:03 -04:00 |
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d5680f0c6d
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fix typo
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2023-04-08 15:44:56 -04:00 |
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