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ed34856961
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Merge pull request #2854 from akohlmey/final-fixes-for-patch-release
Final fixes for the patch release
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2021-07-27 20:31:52 -04:00 |
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8e6b7bf6e5
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Merge pull request #2853 from stanmoore1/kk_verlet
Fix bug in verlet_kokkos.cpp with GRANULAR package
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2021-07-27 18:59:20 -04:00 |
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bb5da016d4
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add dependencies for KOKKOS style to the conventional build
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2021-07-27 18:21:45 -04:00 |
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269690b771
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document hard package dependencies
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2021-07-27 18:21:22 -04:00 |
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fe34fe26b2
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add a hard dependency on EXTRA-PAIR to the DIELECTRIC package
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2021-07-27 18:21:08 -04:00 |
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416048e939
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Fix compile error
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2021-07-27 15:57:06 -06:00 |
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f20479f10e
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Fix typo
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2021-07-27 15:47:42 -06:00 |
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e47bd5c490
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Merge branch 'master' of github.com:lammps/lammps into kk_verlet
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2021-07-27 14:28:54 -06:00 |
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c4eee478b1
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move back to src for dependencies
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2021-07-27 15:53:35 -04:00 |
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de4322b54c
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whitespace fixes
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2021-07-27 14:32:04 -04:00 |
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3ff096e517
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Merge pull request #2848 from akohlmey/collected-small-changes
Collected small changes for the next patch release
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2021-07-27 14:24:12 -04:00 |
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b1331f52a5
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Merge pull request #2849 from wmbrownIntel/intel-omp-simd
Convert Intel package simd vectorization directives to OpenMP standard
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2021-07-27 13:37:58 -04:00 |
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dbe14d9ee7
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Add missing method to Kokkos verlet
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2021-07-27 11:22:20 -06:00 |
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d292da78ca
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address CodeQL warnings and reformat with clang-format
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2021-07-27 12:29:44 -04:00 |
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f7f85822a9
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move some more computes from EXTRA-COMPUTE back to src because of dependencies
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2021-07-27 12:07:27 -04:00 |
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8838fbc1c3
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Merge pull request #2850 from akohlmey/lammps-gather-bonds
Implement lammps_gather_bonds() into the C-library interface and the Python module
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2021-07-27 11:30:19 -04:00 |
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ec069595f7
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move compute orientorder/atom because compute coord/atom depends on it
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2021-07-27 11:16:40 -04:00 |
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2d488bab6b
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Merge branch 'master' into collected-small-changes
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2021-07-27 11:15:00 -04:00 |
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dab884fd1f
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Merge pull request #2829 from akohlmey/package-reorganization2
Package reorganization (step 2)
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2021-07-27 10:55:32 -04:00 |
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f39c5178d8
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update plumed to version 2.7.2 and drop workaround for 2.7.1
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2021-07-27 09:56:52 -04:00 |
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16fae72670
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small tweak for MinGW-64 compilation on Fedora 34
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2021-07-27 08:44:59 -04:00 |
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a4ffffad33
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update some version strings for library and python APIs
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2021-07-26 23:10:24 -04:00 |
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458253b452
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add python interface with optional numpy support for lammps_gather_bonds()
unit tests are included
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2021-07-26 22:40:21 -04:00 |
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cc87e7eee3
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add unit test for c-library interface function lammps_gather_bonds()
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2021-07-26 20:59:14 -04:00 |
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829bc8a617
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update equation for updated NEB code
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2021-07-26 18:45:37 -04:00 |
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fdc75dcf35
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add lammps_gather_bonds() function to the C library interface
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2021-07-26 18:32:06 -04:00 |
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f34f6b2a27
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Merge branch 'master' of https://github.com/wmbrownIntel/lammps into intel-omp-simd
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2021-07-26 12:10:37 -07:00 |
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af359df042
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Allowing nofdotr for Intel package with newton off.
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2021-07-26 12:04:31 -07:00 |
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fefcd0e2af
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Converting cilk vectorization directives to the openmp standard and changing some more depracated vector intrinsics. Data alignment directives for compiler vectorization are still mostly intel specific.
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2021-07-26 11:22:21 -07:00 |
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cca17feb27
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silence compiler warnings, remove dead code
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2021-07-26 12:31:09 -04:00 |
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1fa621d02d
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correct quoted screen output
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2021-07-25 21:18:52 -04:00 |
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ef244c3061
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small updates to the introduction
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2021-07-25 21:05:33 -04:00 |
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7e6a06b1cc
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update Pizza.py URLs
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2021-07-25 21:04:26 -04:00 |
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0513ba2df5
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spelling
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2021-07-25 20:28:14 -04:00 |
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5a79429f03
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fix up some more package designations and clean up some legacy formatting
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2021-07-25 20:23:37 -04:00 |
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18b1e10be8
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Merge branch 'master' into package-reorganization2
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2021-07-25 19:21:47 -04:00 |
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1ebd60e35e
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update and add explanation
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2021-07-25 10:56:38 -04:00 |
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afc54639c4
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update references to USER-MISC package
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2021-07-25 10:42:35 -04:00 |
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41db4235d6
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update package names for pair style moved away from USER-MISC
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2021-07-25 10:28:40 -04:00 |
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513e792ece
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fix required package message
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2021-07-25 10:15:15 -04:00 |
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9d9b089700
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get rid of references to USER-MISC in the general discussion
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2021-07-25 10:03:16 -04:00 |
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9d162d865a
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move pimd to REPLICA
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2021-07-25 09:59:56 -04:00 |
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2e4119dca7
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update package list and details for newly created packages and removed USER-MISC
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2021-07-24 21:01:19 -04:00 |
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f192102da9
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move examples away from USER-MISC now that the package folder is gone
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2021-07-24 20:53:23 -04:00 |
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57270c5339
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set flag to tell CMake to not use/link the MPI C++ interface in the correct place
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2021-07-24 13:46:13 -04:00 |
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add7565d9f
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recover unit test compilation
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2021-07-23 18:24:40 -04:00 |
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852f18525d
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complete moving packages and styles around
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2021-07-23 18:11:25 -04:00 |
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0de2167fb6
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Merge pull request #2846 from stanmoore1/mpich
Add logic for GPU-enabled MPICH to Kokkos package
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2021-07-23 14:42:18 -04:00 |
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1bc0a5ca8a
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Merge branch 'master' of github.com:lammps/lammps into mpich
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2021-07-23 10:28:28 -06:00 |
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c587252894
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rename unittest YAML files
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2021-07-23 12:13:50 -04:00 |
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