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9be8ef09a2
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Merge pull request #3229 from lammps/fix-adapt-angle
Fix adapt angle
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2022-04-22 22:44:18 -04:00 |
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aed7bafac0
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Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
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2022-04-22 22:03:26 -04:00 |
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b40e662b10
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Merge pull request #3223 from akohlmey/less-fmtlib-warnings
Reduce excessive warnings from fmtlib and assorted small changes
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2022-04-22 15:03:49 -04:00 |
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fec5538d3c
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fix initialization bugs
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2022-04-22 13:52:15 -04:00 |
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1568974e8e
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whitespace
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2022-04-22 13:39:05 -04:00 |
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c054edda6b
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allow larger error margin for pressure computes
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2022-04-22 13:22:01 -04:00 |
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c0d0c84f7d
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update unit test files to implementation changes
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2022-04-22 12:16:28 -04:00 |
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68d1c856b3
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fix typo
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2022-04-22 11:27:08 -04:00 |
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77b563a024
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disable unknown pragma warnings for the summit machine when using CUDA
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2022-04-22 11:23:54 -04:00 |
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b4e2e2ec34
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add support for angle cosine
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2022-04-22 09:12:12 -06:00 |
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644b3f6933
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clarify and remove redundant text
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2022-04-22 09:32:10 -04:00 |
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23186da560
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Merge branch 'snap-inner-bug-printf' of github.com:megmcca/lammps into less-fmtlib-warnings
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2022-04-22 09:26:29 -04:00 |
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079d3ea067
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remove extraneous printf line
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2022-04-22 06:16:45 -06:00 |
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3f3c481554
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add support to fix adapt for angle coeffs
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2022-04-21 17:00:11 -06:00 |
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c6abc9e682
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need wheel module for modern install procedure
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2022-04-21 16:15:42 -04:00 |
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09187801c1
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suppress nvcc unknown pragma warnings
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2022-04-21 15:01:46 -04:00 |
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247c61c93f
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make portable to ubuntu
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2022-04-21 13:01:13 -04:00 |
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04afec7771
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fix minor doc issues
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2022-04-21 13:00:26 -04:00 |
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1df430aef4
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align with doc folder makefile
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2022-04-21 12:02:05 -04:00 |
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b7a3af7bd1
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update plumed version in containers and install python3-venv
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2022-04-21 12:01:49 -04:00 |
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556ad777d1
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update code to use safe fread() and thus silence compiler warnings on ubuntu
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2022-04-21 11:53:59 -04:00 |
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b7d329f9b3
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remove unused field in class
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2022-04-21 07:58:54 -04:00 |
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1a8ba25444
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silence some excessive warning by the new Intel compilers
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2022-04-21 07:58:43 -04:00 |
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e9eb74e13a
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add missing override
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2022-04-21 07:50:48 -04:00 |
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c07551072d
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must check if externally set C++ standard is at least c++11
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2022-04-21 07:50:30 -04:00 |
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9cac62401d
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only set the C++ standard value if it is not set externally
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2022-04-20 19:32:42 -04:00 |
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96e22b1104
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disable CUDA support with Eigen3
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2022-04-20 18:50:55 -04:00 |
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5242b5557f
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Merge branch 'develop' into less-fmtlib-warnings
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2022-04-20 18:24:06 -04:00 |
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4544664edc
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comment out assertion causing many warnings
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2022-04-20 18:14:10 -04:00 |
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38093ffe47
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KOKKOS doesn't require nvcc_wrapper anymore when compiling with CMake
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2022-04-20 18:13:42 -04:00 |
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c62e2ad4d1
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disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
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2022-04-20 17:39:33 -04:00 |
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aebbd04297
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Merge pull request #3222 from akohlmey/fasthtml
Add fasthtml target for faster testing of .rst to .html translation
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2022-04-20 17:16:23 -04:00 |
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da0e0359b6
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Merge pull request #3221 from akohlmey/ttm_mod_fix
Fix file reader bug in fix ttm/mod
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2022-04-20 16:55:10 -04:00 |
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a8e5e0e515
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use python -m venv instead of virtualenv
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2022-04-20 15:49:22 -04:00 |
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42d875a411
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add fasthtml target for faster testing of .rst to html translation
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2022-04-20 15:02:00 -04:00 |
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a3a3354d1b
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fix file reader bug and add ttm/mod example
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2022-04-20 11:52:36 -04:00 |
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71e96e8b7c
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Merge pull request #3212 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2022-04-18 09:33:28 -04:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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9228855257
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cosmetic
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2022-04-17 17:47:38 -04:00 |
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c820eeb118
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re-apply clang-format
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2022-04-17 17:47:31 -04:00 |
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7c64ff6634
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Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
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2022-04-17 12:01:41 -05:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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a0a82cad0b
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Merge pull request #3214 from stanmoore1/kk_tersoff_bugfix
Fix issues in Kokkos Tersoff and Stillinger-Weber pair styles
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2022-04-14 17:28:59 -04:00 |
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e66fb6a1c1
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apply clang-format
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2022-04-14 17:28:05 -04:00 |
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64b1c45a49
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update MDI library and checksum
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2022-04-14 17:27:20 -04:00 |
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56bfa90a69
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adapt bpm/sphere atom style
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2022-04-14 17:23:11 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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111111b38b
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Merge branch 'develop' into atomvec-strings
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2022-04-14 16:52:04 -04:00 |
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26f6976568
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move errorfunction complement approximation factor into shared namespace
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2022-04-14 16:47:38 -04:00 |
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8b31edb102
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programming style updates and clang-format applied
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2022-04-14 16:47:10 -04:00 |
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