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40c8fcb03a
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disallow using single precision FFTs with AMOEBA package
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2023-01-24 21:05:36 -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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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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67574601ed
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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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2023-01-15 15:41:54 -06:00 |
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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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00908fef17
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gather Kokkos device/arch settings and print in summary
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2023-01-11 18:14:58 -05:00 |
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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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d4e2200c8c
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restore building of simple bundled libraries
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2023-01-06 22:18:50 -05:00 |
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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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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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01d9033e2d
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Merge branch 'develop' into collected-small-changes
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2023-01-05 23:36:45 -05:00 |
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3bf527d070
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Merge pull request #3579 from akohlmey/linalg-in-cpp
Convert linalg library from Fortran to C++
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2023-01-05 21:16:06 -05:00 |
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21d42336e2
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massively simplify CMake code for using ML-IAP Python wrappers with KOKKOS
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2023-01-03 20:53:14 -05:00 |
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d9abc3fcc0
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update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
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2023-01-03 11:56:44 -05:00 |
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e033cebcdd
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update lammps-user-pace version and checksum
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2023-01-03 14:30:04 +01:00 |
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8610fc6d33
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simplify intel versions of electrode fixes
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2023-01-03 12:32:12 +10:00 |
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8166eaebbd
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report CMake version in config summary output
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2022-12-29 23:28:23 -05:00 |
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4552a2791d
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add explicit dependency and link on linalg when used
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2022-12-28 21:41:31 -05:00 |
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6e60131f14
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Windows portability changes
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2022-12-28 20:53:53 -05:00 |
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9d06a3b9a1
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with linalg now being C++, a few more packages can be built natively on Windows
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2022-12-28 17:18:33 -05:00 |
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c9a3894d12
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grammar
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2022-12-28 17:11:18 -05:00 |
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c5a87f75d6
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convert linalg library from Fortran to C++
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2022-12-28 13:18:38 -05:00 |
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d47acfc0c4
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
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2022-12-28 07:01:47 +01:00 |
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afae6222b0
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Update build instructions for COLVARS package
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2022-12-27 20:02:44 -05:00 |
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989ec1b859
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remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars
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2022-12-27 10:57:43 -05:00 |
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cebb97e790
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Merge branch 'develop' after the distributed-grids PR was merged into amoeba-gpu, noted some API changes in reverse_comm
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2022-12-24 00:41:07 -06:00 |
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adb27c6e3c
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Update CMake
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2022-12-23 08:56:00 -07:00 |
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749adf3a59
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one more tweak to allow more x86 platforms to use JIT with Lepton
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2022-12-23 05:32:35 -05:00 |
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acf683e9d0
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define ASMJIT_STATIC to work around Windows issues
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2022-12-23 01:35:05 -05:00 |
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3a6492fc42
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use JIT compiler only on Linux for now
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2022-12-22 23:46:21 -05:00 |
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a8c881aaf3
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try to address linker issues with asmjit on older Linux machines
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2022-12-22 23:09:09 -05:00 |
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e59f99b440
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add support for JIT compilation
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2022-12-22 22:50:01 -05:00 |
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91c498c413
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suppres explicit exports/import in Lepton lib
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2022-12-22 16:32:17 -05:00 |
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73c95d43af
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whitespace
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2022-12-21 22:33:15 -05:00 |
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cf0fb7f5df
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build system updates for presets and dependencies
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2022-12-21 21:32:27 -05:00 |
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5f934e3eae
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add LEPTON package build system support for CMake
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2022-12-21 18:28:35 -05:00 |
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281e67d6fb
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Merge branch 'develop' into distributed-grids
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2022-12-14 18:12:10 -05:00 |
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8af77c690c
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Merge branch 'develop' into amoeba-gpu
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2022-12-14 13:16:41 -06:00 |
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88ac09a8c0
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build system support: fix sgcmc may only be compiled if EAM is available
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2022-12-13 16:35:19 -05:00 |
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8248b5bc18
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Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
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2022-12-13 13:00:31 -07:00 |
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6365af8704
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Merge branch 'develop' into distributed-grids
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2022-12-01 10:38:55 -05:00 |
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