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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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aa6c6169a8
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
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2021-05-14 15:24:02 -04:00 |
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0f7a41590d
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fix bug in lammps_reset_box() no-box check and error out when atoms exist
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2021-05-13 12:46:43 -04:00 |
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36de1c4201
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remove unused header
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2021-05-13 11:49:24 -04:00 |
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8d9465ccdb
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move MDI C style library calls to separate files
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2021-05-13 11:37:05 -04:00 |
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33205ed91f
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Use "mdi/engine" consistenty, complete integration in manual, spelling
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2021-05-13 09:57:08 -04:00 |
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f86f182cd3
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cosmetic changes
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2021-05-13 08:59:02 -04:00 |
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66fb5e1cf3
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Add documentation for MDI library functions
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2021-05-12 18:31:10 -04:00 |
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e053619eed
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Add call to MDI_Set_execute_command
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2021-05-12 18:31:10 -04:00 |
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b95fa003f5
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Add support for MDI Plugin System
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2021-05-12 18:31:10 -04:00 |
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d8291eea7b
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
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2021-05-11 21:49:48 -04:00 |
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228711f59b
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add GPU device query functions to library interface and its wrappers
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2021-05-11 14:59:49 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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6b04ebd617
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Merge branch 'master' into varargs-log-error-functions
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2021-04-26 13:27:58 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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fe063b27c7
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silence compiler warnings
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2021-04-23 15:51:16 -04:00 |
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fab571cf6b
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IWYU reported header updates
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2021-04-13 00:47:49 -04:00 |
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1ca38db9df
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simplify and avoid temporary buffers when piping to/from gzip
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2021-04-07 23:26:21 -04:00 |
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17355f967a
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address spelling and manual processing issues
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2021-04-03 11:11:18 -04:00 |
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6205375c03
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allow const char for compute/fix id arguments
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2021-04-03 10:26:49 -04:00 |
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46f98ec4dc
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make compatible with const data pointers as arguments
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2021-04-03 10:23:16 -04:00 |
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50b789cc36
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Merge branch 'master' into neighlist-interface-updates
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2021-04-03 10:18:28 -04:00 |
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e613da98d6
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Merge pull request #2650 from akohlmey/plugin-loader
New PLUGIN package with a LAMMPS plugin loader command
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2021-04-02 15:08:44 -04:00 |
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43735fd3f5
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update neighbor list library interface to use ID field in neighbor list to uniquely identify lists
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2021-04-02 13:50:50 -04:00 |
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a193d9d429
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fix several issues when using extract_global() from python exposed by tests
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2021-03-25 20:34:25 -04:00 |
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b8f02d759a
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add support for extracting respa levels and timestep values
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2021-03-25 20:34:25 -04:00 |
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a76a8eae59
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fix segfault when processing empty lines
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2021-03-16 23:41:18 -04:00 |
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125ae33ccf
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convert plugin functionality into a package
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2021-03-16 23:00:16 -04:00 |
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31009b0517
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Merge branch 'master' into plugin-loader
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2021-03-16 19:46:21 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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1ef1a7d865
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simplify using std::string
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2021-03-16 09:39:28 -04:00 |
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5f3649ed95
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correctly process strings with DOS-style CR-LF in lammps_commands_string()
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2021-03-13 15:48:22 -05:00 |
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98fa3661f3
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silence compiler warning
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2021-03-13 12:41:01 -05:00 |
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76cff1ed1e
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add library interface for introspection of loaded plugins
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2021-03-13 12:17:20 -05:00 |
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742eebec2d
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support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
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2021-02-16 20:22:18 -05:00 |
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a700e506ae
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use utils::strmatch(name,"^x_") instead of (strstr(name,"x_") == name)
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2021-02-03 16:50:19 -05:00 |
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1cdce9233e
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identify offloading to Xeon Phi accelerator coprocessors
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2021-01-16 01:07:44 -05:00 |
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3d3590f02d
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add c-library interface and export to python
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2021-01-12 20:10:47 -05:00 |
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51a20175c9
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more code formatting consistency changes for loops and conditionals
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2020-12-30 09:47:45 -05:00 |
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382ade15fe
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more consistent formatting of for/while loops and if statements
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2020-12-30 09:09:08 -05:00 |
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849e5ffee2
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add option to extract newton_bond/newton_pair settings
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2020-11-25 16:51:37 -05:00 |
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2d69051cdf
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add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.
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2020-11-19 19:24:36 -05:00 |
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c7247aaaaf
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provide access to universe and world size and rank information. and number of OpenMP threads
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2020-11-19 13:49:10 -05:00 |
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3d7fd453c3
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allow extracting variables that are not atom or equal style compatible
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2020-11-19 13:47:23 -05:00 |
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96dece97ef
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Merge branch 'master' into mpi_tests
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2020-11-19 11:22:58 -05:00 |
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d55eeefc32
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Undo change in library interface breaking compatibility
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2020-11-09 13:47:27 -05:00 |
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c7a10050c2
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Merge pull request #2439 from akohlmey/collected-small-changes
Collected small changes for the next release
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2020-10-22 17:23:49 -04:00 |
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9bc3ccd49a
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fix misplaced "#endif"
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2020-10-22 15:45:24 -04:00 |
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fcd442d751
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simplify code. print warnings only on MPI rank 0. update parameter names
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2020-10-22 15:35:45 -04:00 |
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68b533d1b8
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correct order of functions
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2020-10-22 14:59:55 -04:00 |
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