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1511611ba3
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optimization for large systems when checking overlap on small groups
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2022-08-28 07:18:19 -04:00 |
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c7e4346558
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only print neighbor list info if there are neighbor lists
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2022-08-28 07:17:41 -04:00 |
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5f19f3ba8f
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correct error messages
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2022-08-28 07:16:11 -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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be844dd9b7
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avoid file access issues on windows
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2022-08-28 05:55:33 -04:00 |
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335d155e6b
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need numpy
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2022-08-28 05:55:33 -04:00 |
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0e5c758fb8
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fixes for OPENMP versions of dielectric pair styles
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2022-08-28 05:05:28 -04:00 |
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acf17b4851
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 04:29:17 -04:00 |
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b631a3c553
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-27 20:10:59 -05:00 |
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53329f38ef
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Merge branch 'collected-small-changes' into more-set-options
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2022-08-27 17:32:49 -04:00 |
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42ef22619a
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add unit test for set and compute property/atom
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2022-08-27 16:19:28 -04:00 |
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266cb24bb3
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improve error messages in set command
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2022-08-27 16:19:02 -04:00 |
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b6ce6755d9
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add Atom::get_style() method
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2022-08-27 16:13:00 -04:00 |
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57a451e115
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Merge pull request #3414 from Vsevak/tip4p_cornercase
Fix TIP4P/GPU
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2022-08-27 15:11:44 -04:00 |
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0bb0afce8e
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update fmtlib to version 9.1.0
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2022-08-27 13:31:43 -04:00 |
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5cd67eaa5c
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avoid file access issues on windows
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2022-08-27 13:25:02 -04:00 |
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1f235dceaa
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need numpy
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2022-08-27 13:24:51 -04:00 |
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3b1a6f5e8e
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Merge pull request #3409 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-08-27 11:59:19 -04:00 |
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b9bab9d5e3
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fix logic error introduced in PR #3408
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2022-08-27 10:23:58 -04:00 |
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69b32aef13
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-08-27 10:12:58 -04:00 |
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52264cdaa7
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Merge pull request #3411 from hammondkd/doc-fixes
Documentation edits (round 2)
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2022-08-27 10:12:20 -04:00 |
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08673525b9
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Merge pull request #3408 from crackboy88/improve-errors
Improve errors
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2022-08-27 07:37:31 -04:00 |
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b31b20f336
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print error if extract_setting() uses unknown setting string.
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2022-08-27 07:02:19 -04:00 |
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2a6bd1aa6b
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update test reference data for change in coulomb energy computation
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2022-08-26 05:37:27 -04:00 |
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09165f5212
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add tabulated test for lj/cut/coul/long/dielectric
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2022-08-26 05:25:02 -04:00 |
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f1edac4c72
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must reduce cutoff to be < L/2 to get consistent newton on/off results
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2022-08-26 05:25:02 -04:00 |
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41e2f32924
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cosmetic
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2022-08-26 05:25:02 -04:00 |
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3e0fa3bec9
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add test for tabulated coulomb with dielectric
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2022-08-26 05:25:02 -04:00 |
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9b92f6bab7
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update reference data
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2022-08-26 05:25:02 -04:00 |
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69c751df7b
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small tweak to make auto detecting atom style work in TopoTools
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2022-08-26 05:25:02 -04:00 |
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d97c9948cb
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add force test inputs for DIELECTRIC package styles
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2022-08-26 05:25:02 -04:00 |
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25ca4317be
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re-introduce factor 1/2 where the average local dielectric constant is used
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2022-08-26 05:24:19 -04:00 |
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4069aa3658
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Fixed non-existent dump_custom attribute in dump_modify thresh example
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2022-08-26 00:13:31 -05:00 |
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39acae7737
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-25 11:07:17 -06:00 |
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546d5a9a2d
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Rewrite cell_size w/o sqrt
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2022-08-25 18:11:43 +03:00 |
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8d77c1daee
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Merge remote-tracking branch 'origin/develop' into tip4p_cornercase
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2022-08-25 17:58:17 +03:00 |
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04224e2b53
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use sys.path.insert() instead of sys.path.append() to avoid conflicts with other python packages
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2022-08-25 07:25:13 -04:00 |
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60b00bfa8f
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update unit tests for variable command
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2022-08-25 05:48:07 -04:00 |
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9205f99373
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Merge branch 'lammps:develop' into improve-errors
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2022-08-25 11:09:52 +08:00 |
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59837dd44b
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improve error messages in run and variable.cpp
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2022-08-25 11:09:21 +08:00 |
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50f7b98821
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one more revert for KOKKOS
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2022-08-23 14:30:22 -04:00 |
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bd5cd70eeb
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-08-23 14:27:29 -04:00 |
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4edf29103e
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whitespace
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2022-08-23 14:27:03 -04:00 |
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61d50988b1
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Merge branch 'HhhhZhou/develop' into collected-small-changes
# Conflicts:
# doc/src/pair_meam.rst
# src/MEAM/meam_funcs.cpp
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2022-08-23 14:24:09 -04:00 |
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54d617b257
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silence compiler warnings
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2022-08-23 14:21:00 -04:00 |
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6a3726425d
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update MEAM to state of latest PR #3412
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2022-08-23 14:20:45 -04:00 |
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084761c665
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Merge branch 'develop' into collected-small-changes
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2022-08-23 11:53:30 -04:00 |
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50591fae82
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Added simple cubic
Added simple cubic as the reference structure
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2022-08-23 10:52:41 -05:00 |
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0fbc54a352
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-23 10:15:28 -05:00 |
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be198d7ba4
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Merge branch 'lammps:develop' into doc-fixes
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2022-08-23 10:15:11 -05:00 |
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