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d5ec76290b
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patch 20Apr18
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2018-04-20 17:22:38 -06:00 |
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836027dbd8
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Merge pull request #867 from stanmoore1/kk_tweaks
Tweaks to KOKKOS package
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2018-04-20 14:35:58 -06:00 |
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a087813d01
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incorporate bugfix for fix ave/correlate/long from jorge ramirez
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2018-04-18 07:26:13 -04:00 |
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48e42a4e1e
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Merge pull request #824 from jrgissing/write_data-noextra
Write_data nofix option
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2018-04-13 10:27:21 -06:00 |
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7f9400eadc
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Merge pull request #865 from athomps/fix_gcmc_temperature
Made ndof dynamic for temperature fixes and computes
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2018-04-13 08:44:41 -06:00 |
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1b965d4d3a
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Merge pull request #863 from ellio167/kim-update
KIM API interface update
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2018-04-13 08:43:56 -06:00 |
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49d524e442
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Remove unused variables in pair_reaxc_kokkos
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2018-04-05 11:58:47 -06:00 |
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3c6102a0c3
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Tweak whitespace in Makefile.kokkos_cuda_mpi
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2018-04-05 11:49:57 -06:00 |
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4517c85c77
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Use reference to improve performance in pair_reaxc_kokkos
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2018-04-05 11:47:22 -06:00 |
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aa4f044709
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Deallocate views of views in serial to prevent race condition in Kokkos profiling tools
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2018-04-05 11:44:19 -06:00 |
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2d4e0fcfd3
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purge deleted file in KIM package
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2018-04-04 13:24:05 -04:00 |
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e1a17d428f
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print the warning about using group all with fix gcmc only from MPI rank 0
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2018-04-04 12:26:43 -04:00 |
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12bc84163d
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remove or reformulate references to USER-CUDA package, which no longer exists
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2018-04-04 11:06:20 -04:00 |
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5221ac2d55
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add placeholders to include files for error messges
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2018-04-03 17:48:31 -06:00 |
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af8e258ebb
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Revert to previous code without plug-in interface
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2018-04-03 17:17:23 -05:00 |
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d1356c1d76
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Made ndof dynamic for temperature fixes and computes
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2018-04-03 15:07:04 -06:00 |
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3f3bab4e71
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Create KIM_LAMMPS_PlugIn.h & related changes
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2018-04-02 11:45:35 -05:00 |
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25d2f4b1f6
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Update pair_kim for v1.9.4 and versatile linking
Use dlopen instead of directly linking to kim-api
library. This will allow for easier distribution
of LAMMPS with support for KIM Models.
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2018-04-02 09:39:44 -05:00 |
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7786cb5a4b
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patch 30Mar18
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2018-03-30 15:21:55 -06:00 |
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a19e8fb269
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Merge branch 'master' into resetids
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2018-03-30 09:15:24 -06:00 |
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81caeffb38
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Merge pull request #855 from lammps/dumpinc
new dump_modify refresh and compute displace/atom refresh commands fo…
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2018-03-30 09:07:19 -06:00 |
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0984e94c04
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Merge pull request #858 from junghans/fix_return
MathSpecial::fm_exp: fix return value on ppc64
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2018-03-29 08:11:33 -06:00 |
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6dff29bb9c
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remove files that were added in error last summer by a pull request
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2018-03-28 13:52:07 -04:00 |
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c664f46b31
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MathSpecial::fm_exp: fix return value on ppc64
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2018-03-28 11:51:04 -06:00 |
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5fd17670b1
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new reset_ids command and dump_modify delay option
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2018-03-28 11:31:35 -06:00 |
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b37664b44e
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squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells
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2018-03-28 10:57:13 -04:00 |
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b5b0f67bcd
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Merge pull request #852 from akohlmey/collected-small-bugfixes-and-updates
Collected small bugfixes and cleanups
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2018-03-27 15:43:57 -06:00 |
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a524d8c193
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Merge pull request #854 from lammps/readdump
new option *add keep* added to read_dump
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2018-03-27 14:39:35 -06:00 |
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b571f5423a
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Merge pull request #850 from lammps/addlib
a few new lib interface methods
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2018-03-27 14:39:16 -06:00 |
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2aef3a0e96
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new dump_modify refresh and compute displace/atom refresh commands for incremental dump files
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2018-03-27 14:37:04 -06:00 |
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da9f63210e
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rephrase error message, remove trailing whitespace
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2018-03-27 13:59:21 -04:00 |
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e8b8428f6b
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new option *add keep* added to read_dump
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2018-03-27 10:08:58 -06:00 |
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48509622fe
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fix bug reported in issue #851
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2018-03-26 11:51:00 -04:00 |
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24e48760da
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Merge pull request #845 from akohlmey/dummy-pair-restart-warning
More consistent and transparent handling for force styles with restarts
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2018-03-23 13:47:43 -06:00 |
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b5ee713779
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Merge pull request #849 from stanmoore1/kk_deprecated
Remove deprecated Kokkos code
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2018-03-23 13:42:39 -06:00 |
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e73663d1de
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Merge pull request #847 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2018-03-23 13:41:22 -06:00 |
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db5a6b272b
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Merge pull request #842 from martok/meamc-bugfix
MEAM/C Improvements/fixes
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2018-03-23 13:40:14 -06:00 |
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318877ada3
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Merge pull request #839 from oywg11/master
New registry dependent interlayer potential in LAMMPS
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2018-03-23 13:38:48 -06:00 |
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d14c16a47c
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a few new lib interface methods
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2018-03-23 13:34:22 -06:00 |
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78e09e1854
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refine the code and documentation
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2018-03-23 13:26:40 +03:00 |
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8de7c449fc
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refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
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2018-03-22 19:31:41 -04:00 |
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a6d10ba91d
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Remove deprecated Kokkos code
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2018-03-22 11:19:17 -06:00 |
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8bbefb6187
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more meaningful output for electron units. fix bug in time unit to fs conversion
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2018-03-21 20:12:14 -04:00 |
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9f785a4f0b
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detect and error out on unsupported/old bop potential files
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2018-03-21 19:40:25 -04:00 |
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96061b854b
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Merge branch 'compute_chunk_atom_pbc' of https://github.com/poppik/lammps into collected-small-changes
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2018-03-21 15:34:05 -04:00 |
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c58bc6fcba
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Fixed pbc wrapping in case of spherical bins
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2018-03-21 21:20:15 +03:00 |
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e66c71e1ca
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fix linker error bug with fftw3 and -DFFT_SINGLE
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2018-03-21 12:13:09 -04:00 |
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69ca8e5503
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print a message about the restored atom style
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2018-03-19 18:57:28 -04:00 |
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5cdc6097f4
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abort with an error when a pair style incorrectly advertises a restart ability
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2018-03-19 18:25:18 -04:00 |
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28a922b18b
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print error message when a pair style was not re-specified after reading a restart
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2018-03-19 18:05:47 -04:00 |
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