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33860 Commits

Author SHA1 Message Date
Axel Kohlmeyer fd41ea9eae
update version strings for next patch release 2022-12-19 22:09:48 -05:00
Axel Kohlmeyer fa6251d83b
Merge pull request #3560 from akohlmey/collected-small-changes 
Collected small changes and fixes for the next patch release
 2022-12-19 21:38:36 -05:00
Axel Kohlmeyer c160eb7f11
clear memory before use 2022-12-19 20:52:15 -05:00
Axel Kohlmeyer a4f2e452e0
temporary disable test that is failing consistently on github action w/o explanation 2022-12-19 20:32:07 -05:00
Axel Kohlmeyer a44f5c8594
fix uninitialized memory access in fortran unit test. must have consumer to access compute 2022-12-19 20:29:52 -05:00
Axel Kohlmeyer e9b4d2c55d
fix windows support bug 2022-12-19 20:04:27 -05:00
Axel Kohlmeyer 078468a94f
fix uninitialized variable access through local variable scoping 2022-12-19 19:59:54 -05:00
Axel Kohlmeyer 457746dadc
Merge branch 'develop' into collected-small-changes 2022-12-19 19:45:04 -05:00
Axel Kohlmeyer 5deb6df2ad
Merge pull request #3547 from hammondkd/fortran-fix-external 
Completing the Fortran interface
 2022-12-19 18:44:45 -05:00
Axel Kohlmeyer 219b971caf
Merge branch 'update-mliap' of github.com:rohskopf/lammps into collected-small-changes 2022-12-19 12:57:39 -05:00
Axel Kohlmeyer 3e9bb99daa
Merge branch 'develop' into collected-small-changes to resolve merge conflicts 2022-12-19 12:42:09 -05:00
Axel Kohlmeyer 18d07883c3
python 2 compatibility 2022-12-19 12:13:40 -05:00
Axel Kohlmeyer bc8812c391
add one more tabulation example showing how to smoothly replace part of a function in a different potential 2022-12-19 12:13:25 -05:00
Axel Kohlmeyer 72b0a2dfdf
Merge pull request #3405 from lammps/distributed-grids 
Support for distributed grids
 2022-12-19 12:06:25 -05:00
rohskopf e5bece9a01 Output python model loading on one proc 2022-12-19 09:44:16 -07:00
Axel Kohlmeyer 91325d49c5
update examples and log files for pair style meam/spline 2022-12-18 11:32:37 -05:00
Axel Kohlmeyer 9de23dd2df
correct for changed reference results due to fixing the potential file issue 2022-12-18 11:22:11 -05:00
Axel Kohlmeyer 0cc5a5dbbc
update pair style meam/sw/spline examples add log files 2022-12-18 11:18:43 -05:00
Axel Kohlmeyer 387c07e6a2
update meam/sw/spline examples for Si. add logs 2022-12-18 11:08:14 -05:00
Axel Kohlmeyer cc94770928
correct order of coefficients in pair style dpd/ext docs 2022-12-18 10:57:32 -05:00
Axel Kohlmeyer 15dfb090c9
speed up utils::is_double() by putting most likely matching regexps first 2022-12-18 06:06:22 -05:00
Axel Kohlmeyer 1cd7011b66
fix incorrect floating point number (missing "e") in meam/sw/spline potential 
this also requires updating the unit test
 2022-12-17 23:02:07 -05:00
Axel Kohlmeyer 9137edae10
fix incorrect detection of leading '-' on floating point numbers 2022-12-17 22:31:02 -05:00
Axel Kohlmeyer 5a18cea6c9
tighter checking of what is a valid integer/floating point number 
also use the check consistently when converting numbers
 2022-12-17 22:06:50 -05:00
Axel Kohlmeyer b6c7d24b6d
do not accept kspace style accuracy values > 1.0, improve error message 2022-12-17 21:35:44 -05:00
Axel Kohlmeyer 00f8d2b96d
small fixes 2022-12-17 16:11:06 -05:00
Axel Kohlmeyer b70f4c8fa8
port dpd/ext pair styles to OPENMP package 2022-12-17 16:07:28 -05:00
Axel Kohlmeyer bf129ce61a
add unit tests for dpd/ext pair styles 2022-12-17 15:43:34 -05:00
Axel Kohlmeyer 3e26056228
warn about growing the box with read_data add messing up coordinates 2022-12-16 22:17:56 -05:00
Axel Kohlmeyer ea5fa92c2f
Merge remote-tracking branch 'github/develop' into collected-small-changes 2022-12-16 22:16:03 -05:00
Axel Kohlmeyer 17d69b7dbd
small documentation improvements 2022-12-16 22:09:30 -05:00
Axel Kohlmeyer db3ccf93c6
Merge pull request #3562 from bramoore/intel_fixes 
Collection of small fixes to INTEL package
 2022-12-16 20:14:02 -05:00
Stan Moore 4f944cfe0a Revert accidental change 2022-12-16 16:36:02 -07:00
Axel Kohlmeyer 9d4af4098c
index entries were missing 2022-12-16 18:30:28 -05:00
Axel Kohlmeyer 111faa758d
Merge branch 'develop' into collected-small-changes 2022-12-16 18:25:12 -05:00
Stan Moore 42c41ac151 Remove unused var 2022-12-16 16:22:20 -07:00
Axel Kohlmeyer 3b267682b5
Merge pull request #3522 from mkanski/fix_viscous_kokkos 
KOKKOS version of fix viscous and fix dt/reset
 2022-12-16 18:12:29 -05:00
Stan Gerald Moore d9e9062854 Initialize pointers 2022-12-16 16:03:44 -07:00
Stan Gerald Moore c421a445bd Small cleanup, docs 2022-12-16 15:18:57 -07:00
Stan Gerald Moore 6833bed347 Merge branch 'develop' of github.com:lammps/lammps into fix_viscous_kokkos 2022-12-16 14:35:16 -07:00
Stan Gerald Moore 544e171635 Avoid trying to free a wild pointer 2022-12-16 14:13:08 -07:00
Stan Gerald Moore 6eeab59a5e Remove redundant variable 2022-12-16 14:12:21 -07:00
Stan Gerald Moore e9cc625eae Whitespace 2022-12-16 12:11:45 -07:00
Stan Gerald Moore b734ddc9d4 Port grid3d changes to Kokkos 2022-12-16 12:04:49 -07:00
Branden Moore ce1190aebb Templated functions calling math libraries should use type-aware calls 2022-12-16 12:56:25 -06:00
Branden Moore 1013cd6eae Vector masking is part of AVX512, not limited to Intel compiler 2022-12-16 12:56:25 -06:00
Branden Moore 4e078b01f4 Fix uninitialized memebr 2022-12-16 12:56:24 -06:00
hammondkd 14fd40acc5
Merge branch 'lammps:develop' into fortran-fix-external 2022-12-16 12:15:27 -06:00
Axel Kohlmeyer a633915829
Merge pull request #3559 from akohlmey/tabulate-scripts 
Add python scripts in tools folder to generate table files for different table force styles
 2022-12-16 11:18:06 -05:00
Axel Kohlmeyer 7eb22f691b
remove unused variables 2022-12-16 06:16:51 -05:00