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9de23dd2df
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correct for changed reference results due to fixing the potential file issue
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2022-12-18 11:22:11 -05:00 |
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0cc5a5dbbc
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update pair style meam/sw/spline examples add log files
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2022-12-18 11:18:43 -05:00 |
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387c07e6a2
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update meam/sw/spline examples for Si. add logs
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2022-12-18 11:08:14 -05:00 |
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cc94770928
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correct order of coefficients in pair style dpd/ext docs
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2022-12-18 10:57:32 -05:00 |
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15dfb090c9
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speed up utils::is_double() by putting most likely matching regexps first
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2022-12-18 06:06:22 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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9137edae10
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fix incorrect detection of leading '-' on floating point numbers
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2022-12-17 22:31:02 -05:00 |
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5a18cea6c9
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tighter checking of what is a valid integer/floating point number
also use the check consistently when converting numbers
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2022-12-17 22:06:50 -05:00 |
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b6c7d24b6d
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do not accept kspace style accuracy values > 1.0, improve error message
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2022-12-17 21:35:44 -05:00 |
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00f8d2b96d
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small fixes
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2022-12-17 16:11:06 -05:00 |
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b70f4c8fa8
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port dpd/ext pair styles to OPENMP package
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2022-12-17 16:07:28 -05:00 |
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bf129ce61a
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add unit tests for dpd/ext pair styles
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2022-12-17 15:43:34 -05:00 |
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3e26056228
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warn about growing the box with read_data add messing up coordinates
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2022-12-16 22:17:56 -05:00 |
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ea5fa92c2f
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-12-16 22:16:03 -05:00 |
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17d69b7dbd
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small documentation improvements
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2022-12-16 22:09:30 -05:00 |
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db3ccf93c6
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Merge pull request #3562 from bramoore/intel_fixes
Collection of small fixes to INTEL package
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2022-12-16 20:14:02 -05:00 |
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4f944cfe0a
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Revert accidental change
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2022-12-16 16:36:02 -07:00 |
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9d4af4098c
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index entries were missing
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2022-12-16 18:30:28 -05:00 |
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111faa758d
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Merge branch 'develop' into collected-small-changes
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2022-12-16 18:25:12 -05:00 |
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42c41ac151
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Remove unused var
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2022-12-16 16:22:20 -07:00 |
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3b267682b5
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Merge pull request #3522 from mkanski/fix_viscous_kokkos
KOKKOS version of fix viscous and fix dt/reset
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2022-12-16 18:12:29 -05:00 |
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d9e9062854
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Initialize pointers
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2022-12-16 16:03:44 -07:00 |
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c421a445bd
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Small cleanup, docs
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2022-12-16 15:18:57 -07:00 |
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6833bed347
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Merge branch 'develop' of github.com:lammps/lammps into fix_viscous_kokkos
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2022-12-16 14:35:16 -07:00 |
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544e171635
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Avoid trying to free a wild pointer
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2022-12-16 14:13:08 -07:00 |
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6eeab59a5e
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Remove redundant variable
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2022-12-16 14:12:21 -07:00 |
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e9cc625eae
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Whitespace
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2022-12-16 12:11:45 -07:00 |
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b734ddc9d4
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Port grid3d changes to Kokkos
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2022-12-16 12:04:49 -07:00 |
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ce1190aebb
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Templated functions calling math libraries should use type-aware calls
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2022-12-16 12:56:25 -06:00 |
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1013cd6eae
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Vector masking is part of AVX512, not limited to Intel compiler
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2022-12-16 12:56:25 -06:00 |
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4e078b01f4
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Fix uninitialized memebr
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2022-12-16 12:56:24 -06:00 |
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14fd40acc5
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-16 12:15:27 -06:00 |
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85ac3ac98b
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Also need to clear atom map
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2022-12-16 09:42:06 -07:00 |
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a633915829
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Merge pull request #3559 from akohlmey/tabulate-scripts
Add python scripts in tools folder to generate table files for different table force styles
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2022-12-16 11:18:06 -05:00 |
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9e5b419e4e
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Fix bug when atoms are added after run
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2022-12-16 08:33:26 -07:00 |
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7eb22f691b
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remove unused variables
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2022-12-16 06:16:51 -05:00 |
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dc7bf29c09
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whitespace fixes
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2022-12-16 05:08:07 -05:00 |
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dc0496ed48
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Merge branch 'develop' into fortran-fix-external
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2022-12-16 04:39:24 -05:00 |
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8998ef23de
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update docs for tools/tabulate scripts
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2022-12-16 02:49:39 -05:00 |
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2de997b52d
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import tabulate scripts for table files
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2022-12-16 01:11:52 -05:00 |
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a51f31fa6d
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remove no longer needed discussion of read_restart remap option
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2022-12-16 01:00:40 -05:00 |
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b649b9e963
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remove dead code
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2022-12-15 22:56:58 -05:00 |
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0407620645
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document removal of remap option for read_restart
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2022-12-15 16:34:38 -05:00 |
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bacb43ea59
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add check to detect incorrectly used role keywords.
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2022-12-15 16:27:00 -05:00 |
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b2f0f89d67
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reformat
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2022-12-15 16:27:00 -05:00 |
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ed248d1a6a
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enforce initialization of data
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2022-12-15 16:27:00 -05:00 |
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bded6b7fd0
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update OpenMP suppressions for clang 15.0
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2022-12-15 16:27:00 -05:00 |
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28f8525fa0
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one more valgrind error
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2022-12-15 08:55:55 -07:00 |
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6b2b3765c2
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fix valgrind issues
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2022-12-15 08:48:27 -07:00 |
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2e4f419e19
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Merge pull request #3538 from akohlmey/strip-style-suffix
Remove suffix from style names when writing restart files
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2022-12-14 20:53:56 -05:00 |
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