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082defa862
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change neighbor list defaults to delay=0, every=1, check=yes
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2022-10-14 04:38:30 -04:00 |
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13b7c41971
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support Gatom-step/s as well
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2022-10-13 17:33:27 -04:00 |
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3f215087d2
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also print atom-step/s performance metric
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2022-10-13 16:32:41 -04:00 |
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2eb125d893
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change warning message and get the comm cutoff properly
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2022-10-12 16:18:56 -04:00 |
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3bf0595078
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Increase communication cutoff for TIP4P pair styles, if needed
This avoids error of H atom not found when the O atom is a ghost.
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2022-10-12 16:16:09 -04:00 |
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78c2626e4b
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improve warning messages
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2022-10-12 10:43:06 -04:00 |
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77740c4f07
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Merge pull request #3482 from stanmoore1/slabcorr
Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 21:12:38 -04:00 |
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1e6321a1e9
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Update INTEL package
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2022-10-11 11:17:03 -06:00 |
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955b615e1e
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Fix undef var
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2022-10-11 10:36:22 -06:00 |
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01c022f83d
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Fix variable definition
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2022-10-11 10:10:27 -06:00 |
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877f4e7e29
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Fix issue with KSpace slab correction energy with non-neutral systems
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2022-10-11 09:43:18 -06:00 |
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18f91bc565
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Merge pull request #3480 from aliehlen/dielectic-doc-updates
Documentation updates for DIELECTRIC package
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2022-10-10 19:38:16 -04:00 |
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26f05b336f
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Merge pull request #3477 from stanmoore1/kk_bugfixes
Fix several minor issues
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2022-10-10 17:27:47 -04:00 |
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5c82c8a8a3
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improve error messages
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2022-10-10 16:37:20 -04:00 |
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185639f077
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must use utils::inumeric() for parsing integers
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2022-10-10 16:37:04 -04:00 |
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0f33ff1fc1
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Avoid using a host pointer in device code
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2022-10-10 12:08:31 -06:00 |
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d834d5cc15
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make sure gmres and icc have same kspace flag behavior
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2022-10-10 11:04:04 -05:00 |
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b56df94b34
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first attempt at adding a default kspaceflag to gmres
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2022-10-10 11:04:04 -05:00 |
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e661297838
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move pointer initialization to initializer list. modernize error messages.
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2022-10-08 11:33:38 -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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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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4ce966e500
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Prevent segfault from wild pointer
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2022-10-07 15:50:31 -07:00 |
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f70ac64c5d
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Fix obscure bug in Kokkos neigh list build
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2022-10-07 16:25:38 -06:00 |
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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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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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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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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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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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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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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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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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3374435281
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add note that integer sizes can be queried without a LAMMPS handle
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2022-10-03 23:19:05 -04:00 |
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ed8e317ef6
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Added quartic function for explicit pair interaction in pair_style list.
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2022-10-04 10:40:32 +08:00 |
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bb6a118006
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refactor for simpler flow of control. apply clang-format.
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2022-10-03 16:31:23 -04:00 |
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21aded5e4e
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silence compiler warning
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2022-10-03 15:14:54 -04:00 |
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82bf23401f
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Fix whitespace
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2022-10-03 12:45:18 -06:00 |
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ba27ecf610
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Add optional full flag to pair_zero
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2022-10-03 11:53:41 -06:00 |
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ccdcae0a99
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fix_pair.h/cpp: remove modify_param(int, char **)
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2022-10-03 19:47:02 +02:00 |
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d711a51657
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Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
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2022-10-03 09:37:52 -04:00 |
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2970a2140f
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Merge pull request #3468 from akohlmey/collected-small-changes
Collected small changes
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2022-10-03 09:37:29 -04:00 |
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ea512ce2bb
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update comments about which files to keep synchronized for consistency
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2022-10-03 09:22:28 -04:00 |
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dc5324c1db
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Updated unit tests to use keepstuff; whitespace fixes
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2022-10-02 21:26:42 -05:00 |
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db9b59c269
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Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
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2022-10-02 20:32:42 -05:00 |
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