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a14f0cfd6c
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Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
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2022-06-28 12:54:27 -05:00 |
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1817b12332
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Merge branch 'develop' into amoeba
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2022-06-24 17:01:46 -06:00 |
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2fb3608462
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update/correct contact info
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2022-06-22 07:06:16 -04:00 |
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37f056c455
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get array and vector sizes from the avaiable APIs
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2022-06-22 07:06:00 -04:00 |
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49331be33e
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simplify
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2022-06-22 07:05:30 -04:00 |
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3f6add4c40
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Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
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2022-06-22 06:41:37 -04:00 |
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c0b109f715
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Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
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2022-06-21 20:53:45 -05:00 |
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b0c673d856
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updates from Karl Hammond to adjust his email and correct an error message
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2022-06-21 20:37:20 -04:00 |
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2028c68bec
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remove unused imports
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2022-06-14 10:45:05 -04:00 |
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ef48fd2d9c
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remove unused imports
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2022-06-12 23:36:43 -04:00 |
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8427697caf
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Merge branch 'develop' into amoeba
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2022-06-09 13:19:12 -06:00 |
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3af9546b94
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provide README files with pointers to the developer info for plugins
also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
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2022-06-04 11:49:33 -04:00 |
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a232bd3302
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refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
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2022-06-04 10:59:25 -04:00 |
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3beb071d38
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make plugin compilation settings with MSVC consistent and more compile specific
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2022-06-04 05:15:14 -04:00 |
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31f7798720
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Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
ML_PACE package hybrid support and small updates
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2022-06-02 19:27:53 -04:00 |
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9f021ba490
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whitespace
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2022-06-01 21:54:33 -04:00 |
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f29c45f09a
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Merge branch 'amoeba' of github.com:lammps/lammps into amoeba
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2022-06-01 13:19:59 -06:00 |
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ea3467ab32
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benchmarking of replicated systems
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2022-06-01 13:19:47 -06:00 |
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8a055fdcfa
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merge with third manybody table example and provide updated log files
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2022-06-01 15:04:07 -04:00 |
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8e9071b01f
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move and update threebody/table examples
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2022-06-01 14:22:53 -04:00 |
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95a979c657
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examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table
including all input and documentation files
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2022-06-01 16:34:10 +02:00 |
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e8d9bf0507
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examples/PACKAGES: renamed pair_3b_table to pair_threebody_table
including all input and documentation files
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2022-06-01 16:30:37 +02:00 |
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97fab45f7e
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Merge branch 'develop' into amoeba-ak
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2022-05-28 05:24:02 -04:00 |
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d4904dd5fc
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Merge branch 'amoeba' into amoeba-ak
# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
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2022-05-28 05:23:19 -04:00 |
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d7c1e54538
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address some more NOTE comments
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2022-05-27 17:30:20 -06:00 |
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e890e5718e
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examples/PACKAGES/pair_3b_table: added example for new pair style 3b/table
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2022-05-26 14:45:22 +02:00 |
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b8dfb23ede
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examples/PACKAGES/pair_sw_3b_table/README: corrections in the text
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2022-05-26 14:32:12 +02:00 |
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18c9960db0
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examples/pair_sw_3b_table/README: minor correction
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2022-05-26 14:25:24 +02:00 |
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770454cb8b
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examples/PACKAGES/pair_sw_3b_table: added example for new pair style sw/3b/table
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2022-05-26 14:00:06 +02:00 |
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75c0287024
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modify example input and output files
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2022-05-24 16:59:27 -06:00 |
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97eb6c195f
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updated examples
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2022-05-24 16:49:30 -06:00 |
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e94275391c
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Merge branch 'develop' into collected-small-changes
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2022-05-17 22:10:15 -04:00 |
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935c9a02d7
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Merge pull request #3267 from athomps/born-rotated
Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-17 19:52:52 -04:00 |
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dbcc08ba00
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more refactoring for memory usage
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2022-05-17 16:26:53 -06:00 |
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72209b0617
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Merge pull request #3258 from akohlmey/create-atoms-mesh
Create atoms from STL mesh
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2022-05-17 18:11:41 -04:00 |
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899764c00c
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Merge pull request #3268 from akohlmey/update-kappa-example
Update KAPPA example
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2022-05-17 17:18:45 -04:00 |
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e07b46c771
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refactoring edits
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2022-05-17 14:40:09 -06:00 |
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510e78d4d3
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test scripts
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2022-05-17 12:44:11 -06:00 |
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db2d5b863d
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Improved MPI portability and added reference log files
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2022-05-16 08:22:45 -06:00 |
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ee8a8b6cd0
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Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-15 17:43:18 -06:00 |
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b1ba616470
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update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input
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2022-05-15 18:58:50 -04:00 |
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9a9bb749fa
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-05-14 10:39:18 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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4cc3bdd35f
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adjust keyword/function names and command line to be simpler to use
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2022-05-11 09:25:27 -04:00 |
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1660bae22a
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add examples import one image to manual
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2022-05-08 21:15:32 -04:00 |
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47f62838db
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Merge branch 'develop' into electrode
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2022-04-29 14:37:48 -04:00 |
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929734ce45
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Merge remote-tracking branch 'github/develop' into amoeba-ak
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
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2022-04-28 20:08:18 -04:00 |
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2d45e3340f
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move sources and examples for smatb styles to SMTBQ package folders
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2022-04-27 15:14:02 -04:00 |
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75d42a87e5
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Merge branch 'develop' into Iximiel/develop
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2022-04-27 14:15:10 -04:00 |
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