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235372d6e8
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Fuse some Kokkos kernels to reduce launch latency for small systems
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2023-04-28 14:40:59 -06:00 |
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9b9b14e614
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add mechanism to record when Pair::ev_tally() was called and the corresponding callback functions
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2023-04-26 14:49:57 -04:00 |
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4234c04e6d
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use powint() where possible; simplify
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2023-03-26 21:40:41 -04:00 |
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a1a0186438
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move initialization of all pointers to null to initializer list
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2023-03-26 17:26:47 -04:00 |
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22a1cf935e
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enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
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2023-03-25 06:48:59 -04:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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8beb718b37
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require a minimum of 2 values for writing tables
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2023-01-05 23:28:20 -05:00 |
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f2e3b22222
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make created tables better suitable for human consumption
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2023-01-05 22:56:08 -05:00 |
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2e6fdf2ea3
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improved error message
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2022-11-25 15:31:16 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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4bcd43ff90
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 05:55:33 -04:00 |
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ff9c02f053
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improved error messages in pair and input.cpp
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2022-08-18 21:08:36 +08:00 |
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6ffde544e1
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Change default
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2022-07-11 10:23:55 -06:00 |
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31d88618c6
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Initialize variable
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2022-07-08 09:58:42 -06:00 |
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de274cddef
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Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
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2022-07-07 16:48:03 -06:00 |
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ae7215037d
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Finish porting pair MEAM to Kokkos
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2022-07-01 11:20:51 -06:00 |
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dcd6c18e45
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update indent
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2022-05-04 17:50:34 -04:00 |
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6f2c09c187
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Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
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2022-03-21 10:46:53 +01:00 |
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deb694745b
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update neighbor list requests with default settings
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2022-03-08 06:34:27 -05:00 |
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a0996da644
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apply new APIs to a few representative cases
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2022-03-02 21:31:35 -05:00 |
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3ff1902b57
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Renamed born method born_matrix in all classes. Changed compute_born to compute_born_matrix. Changed the compute coding to suit the LAMMPS style rules better.
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2022-01-21 18:39:16 +01:00 |
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f420bce07e
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First commit of the Elastic constant computation compute modification
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2022-01-20 09:52:24 +01:00 |
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a5ee7ca73f
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make certain did_mix is initialized
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2021-12-08 00:51:04 -05:00 |
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23d40a1d61
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report how many pair_coeff settings parameters were generated from mixing
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2021-11-19 13:43:32 -05:00 |
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37bfe3d0ce
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integrate platform sub-namespace into source code and documentation
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
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2021-10-02 16:55:11 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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db76edbade
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implement utils::current_date() convenience function to reduce replicated code
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2021-09-18 09:05:35 -04:00 |
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385220fd4b
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format changes
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2021-09-17 22:50:15 -04:00 |
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384330aff2
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update/correct extract function
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2021-08-21 20:31:02 -04:00 |
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e29577634d
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fix whitespace
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2021-07-12 16:23:45 -04:00 |
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f4239530bd
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recover virial and nofdotr related changes by @athomps and @akohlmey
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2021-07-12 15:58:27 -04:00 |
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5e096a7f9f
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correct ev_tally4() for pair_modify nofdotr
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2021-07-11 16:04:17 -04:00 |
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0dcca23cdb
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whitespace
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2021-07-11 09:22:38 -04:00 |
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50da38722a
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make airebo compatible with pair_modify nofdotr
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2021-07-11 08:47:30 -04:00 |
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f82096c46c
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correct nofdotr handling for tersoff styles
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2021-07-11 00:55:22 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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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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f0e52981f2
|
Merge branch 'master' into multi_epcc
|
2021-05-12 06:16:52 -04:00 |
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d8291eea7b
|
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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86d4ec7a45
|
Replace localtime() with thread-safe fmt::localtime()
|
2021-05-07 19:53:18 -04:00 |
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d1941392d3
|
disable clang-format for all existing .cpp files (for now)
|
2021-05-05 23:53:38 -04:00 |
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f12f9166a5
|
Resolving merge conflicts, updating URLs
|
2021-05-05 11:19:44 -06:00 |
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e9e0bb71b6
|
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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d2cdb318ab
|
apply new logmesg() overload to a bunch of cases.
|
2021-04-21 23:38:45 -04:00 |
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97977e3e68
|
incorrect check for additional argument in pair_modify nofdotr
|
2021-04-09 09:44:23 -04:00 |
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d54384dd91
|
Merge branch 'master' into multi_epcc
|
2021-04-07 16:34:01 -06:00 |
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0b73ab96d2
|
avoid replicated code, consolidate variables and element mapping
|
2021-03-27 12:09:36 -04:00 |
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8c4918457f
|
consistently compare atom->molecular against enumerator constants
|
2021-03-14 01:25:22 -05:00 |
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