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c113253e2d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
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2022-10-10 13:44:02 -07:00 |
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1fb07387b9
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Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
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2022-10-10 14:57:13 -04:00 |
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341bb57555
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Update Install.py
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2022-10-10 08:45:33 -07:00 |
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c7560a63e3
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BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
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2022-10-10 14:14:09 +02:00 |
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1e1311cf40
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Merge pull request #3478 from wmbrownIntel/gpu_init_fix
GPU Package Initialization Fixes
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2022-10-09 17:57:12 -04:00 |
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0998888947
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Merge pull request #3456 from akohlmey/fix-cmake-python-install
Update "make install" for CMake to use pip for building/installing the LAMMPS python module
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2022-10-08 17:21:24 -04:00 |
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50263021b6
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must check for DESTDIR environment variable during "make install" NOT during configuring
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2022-10-08 16:17:57 -04:00 |
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878c56da69
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revert to using --prefix, but only use --root when DESTDIR is set
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2022-10-08 15:39:03 -04:00 |
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90b590dd3b
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synchronize intel compiler flag tweaks with cmake, turn off one more warning
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2022-10-08 10:54:33 -04:00 |
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5582dbc3d3
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handle the case of using -pk pair/only on
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2022-10-08 10:33:08 -04:00 |
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7c9666798e
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whitespace
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2022-10-08 09:34:20 -04:00 |
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7551c0a3ca
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GPU Package: Documenting some additional preprocessor flags, updating oneapi Makefile.
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2022-10-07 22:44:21 -07:00 |
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60c12540db
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Merge branch 'develop' into fix-cmake-python-install
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2022-10-07 17:04:29 -04:00 |
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5a98a38e24
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GPU Package: Switching to parallel GPU initialization / JIT compilation.
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2022-10-07 13:25:14 -07:00 |
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f715f174bb
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GPU Package: Print OCL platform name to screen when multiple platforms
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2022-10-06 21:40:42 -07:00 |
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079351e081
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Don't unnecessarily reissue package command in post_create() via suffix
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2022-10-06 21:30:54 -07:00 |
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a6a39d47e1
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Fixing potential issues with automatic splitting of accelerators for NUMA.
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2022-10-06 20:48:02 -07:00 |
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e9f39f85d2
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Fixing issue where shared main memory property only set for NVIDIA devices.
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2022-10-06 20:05:33 -07:00 |
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967c84cb69
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Merge pull request #3470 from hammondkd/fortran-further-tinkering
Further extending the Fortran interface
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2022-10-05 21:20:06 -04:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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3a4d4b0756
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-05 14:30:30 -05:00 |
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e3b5514b62
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I just learned that FORALL is obsolescent in Fortran 2018; removed
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2022-10-05 14:30:02 -05:00 |
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723255bf7e
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-05 10:52:36 -04:00 |
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80da4c307c
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silence compiler warnings, avoid integer or buffer overflows
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2022-10-05 10:52:17 -04:00 |
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e51be5d6e0
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Need desul library
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2022-10-04 15:00:14 -06:00 |
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6ebd520b4f
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
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2022-10-04 14:59:48 -06:00 |
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3b3deb3a6a
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Merge pull request #3471 from rohskopf/pair-zero-full
Optional full neighbor list with pair zero
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2022-10-04 16:49:45 -04:00 |
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923caf6281
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Update CMake
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2022-10-04 14:14:45 -06:00 |
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f9f9e44f2d
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Update Kokkos library in LAMMPS to v3.7.0
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2022-10-04 14:04:40 -06:00 |
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82d6c1de99
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recover MDI library build with windows cross-compilation
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2022-10-04 15:48:01 -04:00 |
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7fa020e574
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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
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2022-10-04 14:35:35 -05:00 |
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8fd19fe7fe
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Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
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2022-10-04 14:35:24 -05:00 |
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8be7634b5f
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Merge branch 'collected-small-changes' into pair-zero-full
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2022-10-04 14:36:02 -04:00 |
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7f90e43d0a
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must skip test for pair style list, if MISC package is not available
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2022-10-04 14:34:52 -04:00 |
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017ea1ace9
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Merge branch 'develop' into collected-small-changes
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2022-10-04 14:34:24 -04:00 |
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dd072f7e08
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Merge pull request #3473 from TerrySuun/develop
Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 13:27:36 -04:00 |
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74705c8111
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port error check test from fortran wrapper to c-library interface test
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2022-10-04 09:27:52 -04:00 |
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b0e3c2a440
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retrieving the error message clears the error status
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2022-10-04 09:16:15 -04:00 |
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90e820e8ec
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format mpirun/mpiexec consistently
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2022-10-04 08:55:53 -04:00 |
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3ff203b705
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add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
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2022-10-04 07:03:13 -04:00 |
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f2b3d8e8c3
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use morse interaction energy from bond style morse not pair style morse
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2022-10-04 07:02:44 -04:00 |
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4a06559da5
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update docs
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2022-10-04 05:18:42 -04:00 |
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74d5893dd9
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enable and apply clang-format
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2022-10-04 05:06:31 -04:00 |
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6a97ca2468
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better error checking and reporting
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2022-10-04 05:02:46 -04:00 |
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a3c676015b
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store squared cutoff as documented
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2022-10-04 04:13:42 -04:00 |
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bc6e42a610
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add more extensive whitespace checking for fortran and unittests
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2022-10-04 04:11:39 -04:00 |
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5508c7f25e
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Bug fix for pair_style list quartic.
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2022-10-04 13:27:32 +08:00 |
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bca8e6b85a
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store squared cutoff as documented
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2022-10-04 00:14:06 -04:00 |
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d7d2802061
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remove intentional false positive
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2022-10-03 23:51:21 -04:00 |
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4e9b97d5cb
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make capitalization and whitespace fortran coding style more consistent
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2022-10-03 23:49:17 -04:00 |
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