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ed8b06a756
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Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
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2023-03-23 12:33:00 -04:00 |
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e317b0eb7e
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update kim unit tests for recent changes, make variable for extended test an option
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2023-03-20 07:11:47 -04:00 |
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4e221803b0
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Merge branch 'develop' into collected-small-changes
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2023-03-16 20:53:04 -04:00 |
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b41d826e0a
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Merge branch 'develop' into gran-temp
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2023-03-16 17:44:36 -04:00 |
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f63befc80f
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consolidate replicated commands to single location
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2023-03-16 10:29:00 -04:00 |
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0e3dc6fefa
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Download the latest MSCG snapshot to address bug in library.
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2023-03-16 08:01:26 -04:00 |
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d8d1235773
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update MDI library version to 1.4.16
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2023-03-14 11:59:19 -04:00 |
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03454aeefb
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compile GPU library with thread support when BUILD_OMP is enabled
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2023-03-13 23:07:11 -04:00 |
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21293f1c08
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update links and hashes for new plumed2 releases
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2023-03-13 12:10:41 -04:00 |
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68ed9ec85e
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Merge branch 'develop' into collected-small-changes
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2023-03-07 19:39:26 -05:00 |
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19a3e2f6b3
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CUDA 12 is now tested
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2023-03-07 13:47:09 -05:00 |
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0b204c8cb3
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avoid including accelerator_kokkos.h in main.cpp
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2023-03-06 22:40:35 -05:00 |
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f63eec6953
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gpu: drop hcc as platform and inherit compile defs
hip::host already adds the __HIP_PLATFORM_AMD__ definition
See https://github.com/ROCm-Developer-Tools/hipamd/blob/develop/hip-config.cmake.in#L180
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2023-03-06 09:49:00 -07:00 |
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b11049ba1a
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CMake: Use hip::host and hip::hipcub targets
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2023-03-05 19:03:38 -07:00 |
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2ccfe635ce
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Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds
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2023-03-01 16:38:50 -06:00 |
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2511872823
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Updated GPU.cmake and Makefile.cuda_mps to not error out with exclusive process mode with the CUDA MPS server in use
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2023-02-28 00:41:47 -06:00 |
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401ac8c4f7
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make fallback url function available to plugin compilations
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2023-02-13 10:56:01 -05:00 |
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d63d918dc5
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correct logic
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2023-02-06 23:59:24 -05:00 |
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f4974f1518
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add download fallback handling
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2023-02-06 23:59:15 -05:00 |
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3d3bd0d7f2
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Merge branch 'develop' into collected-small-fixes
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2023-02-02 02:40:50 -05:00 |
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b8b5e385b6
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Merge pull request #3630 from akohlmey/download-fallback
Fallback URLs for downloading external libraries
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2023-02-01 14:40:13 -05:00 |
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6776c4215d
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add support for building a static lammps-shell executable with Linux/MUSL
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2023-01-31 22:24:02 -05:00 |
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957f98ddb7
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Merge branch 'develop' into collected-small-fixes
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2023-01-31 20:42:05 -05:00 |
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5d16bea899
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implement download fallback URLs pointing to download.lammps.org for CMake
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2023-01-31 16:35:06 -05:00 |
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83b578f604
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BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
extra update doc/src/pair_pace.rst
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2023-01-31 21:08:32 +01:00 |
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6bf5fc734e
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revert MD5 hash to current value after GitHub reversed its change
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2023-01-31 06:40:15 -05:00 |
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0d8ba92b4d
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update N2P2 library to version 2.2.0
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2023-01-30 14:44:20 -05:00 |
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b115229dd2
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Fix QUIP compilation with Intel compilers.
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2023-01-30 13:30:34 +01:00 |
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30f459da92
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Merge pull request #3606 from bathmatt/kokkos-mliap-unified
Add MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-26 13:57:42 -05:00 |
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7e5e5c1b6f
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Only added amoeba_convolution_gpu.* to the list of GPU source files when PKG_AMOEBA is on
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2023-01-25 13:30:29 -06:00 |
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8e9d0e7fca
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Merge pull request #3610 from akohlmey/cmake-enable-pkg-deps
Auto-enable packages with CMake if needed
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2023-01-25 13:26:36 -05:00 |
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4c996eed3b
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auto-enabling prerequisite packages with CMake
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2023-01-24 23:22:55 -05:00 |
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c744be7060
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forcibly disable COMPRESS package is zlib is not found
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2023-01-24 23:18:04 -05:00 |
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6c63d7dcb9
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single precision FFTs are now supported on the CPU
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2023-01-24 22:54:47 -05:00 |
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64b5ad8966
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Merge branch 'develop' into amoeba-gpu
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2023-01-24 20:22:59 -05:00 |
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0e1e8161ef
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Developed MLIAP-KOKKOS version of the Unified model/descriptor
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2023-01-23 18:01:26 +01:00 |
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6f3c8fc48e
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add CMake option to skip automatic download of large potential files
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2023-01-21 11:21:02 -05:00 |
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4d545b3539
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remove Fortran library and the styles based on it from MESONT package
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2023-01-20 18:29:54 -05:00 |
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13d4344999
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Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
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2023-01-20 07:32:46 -07:00 |
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3ae2805316
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add option variable to CMake build to select GPU library debug
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2023-01-19 07:06:29 -05:00 |
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212da7f109
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Merge branch 'develop' into amoeba-gpu
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2023-01-14 18:36:26 -06:00 |
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91cfe90aa3
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add missing tracking of updated file lists from globbing in the LEPTON package
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2023-01-11 01:09:54 -05:00 |
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f175a15627
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Merge branch 'develop' into gran-temp
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2023-01-10 09:58:50 -07:00 |
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f1471725e9
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allow to always build the C++-only parts of the MESONT package
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2023-01-06 22:18:50 -05:00 |
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3036f8d4c6
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Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
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2023-01-06 22:18:50 -05:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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a218071b2b
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Merge pull request #3574 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-01-06 16:24:19 -05:00 |
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b2226f9c70
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Merge pull request #3588 from srtee/electrode-intel
simplified intel suffix styles in ELECTRODE
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2023-01-06 15:33:00 -05:00 |
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f007eaf946
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Merge branch 'develop' into collected-small-changes
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2023-01-06 14:41:22 -05:00 |
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9a8455f546
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Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
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2023-01-06 14:24:10 -05:00 |
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