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fec9817086
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Add __getitem__ implementation for NeighList
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2019-09-12 14:14:06 -04:00 |
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34dbcf4f20
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Update example
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2019-09-12 13:53:29 -04:00 |
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69854eab42
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Expose Neighbor lists via library interface
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2019-09-12 13:46:05 -04:00 |
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3353bffb72
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Remove magic numbers and additional data types in extract_global
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2019-09-12 13:38:04 -04:00 |
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5d7ce839a1
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Fix memory leak
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2019-09-12 13:37:53 -04:00 |
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ce7c3e6864
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Merge pull request #1648 from athomps/add_w_l_orientorder
Add w l orientorder
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2019-09-11 14:08:33 -04:00 |
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df63a53788
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Merge pull request #1650 from stanmoore1/kk_minimize
Add Kokkos version of minimize
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2019-09-11 14:04:47 -04:00 |
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102db258bc
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Merge pull request #1667 from edwardsmith999/master
Adjusted compute_bond_local to allow components of force to be obtained.
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2019-09-11 14:02:09 -04:00 |
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07cda306a6
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Merge pull request #1668 from stanmoore1/kk_hpe
Add support for HPE MPI to Kokkos package
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2019-09-11 14:00:24 -04:00 |
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d918b17ee7
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Merge pull request #1664 from jrgissing/comm_modify-docs-tweak
Comm modify docs tweak
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2019-09-11 13:58:17 -04:00 |
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34f73fddfe
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Added a missing break statement in fz component
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2019-09-11 11:59:59 +01:00 |
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51786a459f
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Add support for HPE MPI to Kokkos package
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2019-09-09 10:14:30 -06:00 |
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b08b3b90da
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Adjusted compute_bond_local to allow components of force to be obtained
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2019-09-09 14:43:34 +01:00 |
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e40a710f04
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comm_modify docs tweak
comm_modify cutoff usage clarification, when using restart files
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2019-09-06 01:38:17 -06:00 |
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9ba26a3145
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Merge pull request #54 from lammps/master
rebase
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2019-09-06 01:30:04 -06:00 |
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cfd72aacce
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Merge pull request #1653 from cjknight/make_theta
Cleaning Theta Makefile
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2019-09-05 14:14:35 -04:00 |
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4a9ca6eca2
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Merge pull request #1661 from wmbrownIntel/user-intel-make-update
USER-INTEL: Adding explicit include path for MKL and updating benchma…
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2019-09-05 14:02:49 -04:00 |
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d28e5136b8
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Merge pull request #1654 from nmhamster/master
Add support for Astra/Arm system to LAMMPS build files
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2019-09-05 14:00:44 -04:00 |
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92c77a2b37
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Merge pull request #1634 from junghans/kim-api-version
cmake: add version check for kim-api
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2019-09-05 13:59:46 -04:00 |
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fc50ae5951
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clean up description
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2019-09-04 16:11:19 -05:00 |
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364ccf6361
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Fix typo
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2019-09-04 16:26:03 -04:00 |
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039665c635
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USER-INTEL: Adding explicit include path for MKL and updating benchmark script.
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2019-09-04 07:53:33 -07:00 |
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5ed720e79c
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Add support for Astra/Arm system to LAMMPS build files. Testing on Astra at Sandia using ATSE environment.
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2019-08-29 08:54:37 -06:00 |
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43a004daac
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Cleaning Theta Makefile
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2019-08-28 17:00:59 -05:00 |
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c24486c824
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Fall back to base class function
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2019-08-28 09:47:26 -07:00 |
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9961229226
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Update docs
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2019-08-28 10:01:00 -06:00 |
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02e6ce32ea
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Add Kokkos version of minimize
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2019-08-28 09:41:15 -06:00 |
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3ec9317d03
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Modified documentation
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2019-08-26 14:28:09 -06:00 |
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07fceec1ee
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Tweaked doc page
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2019-08-25 23:26:42 -06:00 |
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fb702fa9d6
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Added FCC, BCC, and ICOS examples
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2019-08-25 23:02:41 -06:00 |
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0b34db7881
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Merge pull request #1642 from lammps/chunk-doc
add another example to Howto chunk doc page
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2019-08-25 20:16:35 -04:00 |
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438400e5fe
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Merge pull request #1644 from rbberger/kokkos_cmake_fix
Add missing npair style for KOKKOS when using CMake
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2019-08-25 20:15:38 -04:00 |
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f8e3ea2839
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Added Wlhat
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2019-08-25 12:06:25 -06:00 |
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8e1b3116a7
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Added Clebsch-Gordan coefficients
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2019-08-23 22:29:41 -06:00 |
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aa9b805cc9
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started on W_l
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2019-08-23 18:11:52 -06:00 |
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f44470fe63
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Added fcc and bcc examples for the Steinhardt-Nelson parameters
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2019-08-23 16:28:13 -06:00 |
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7d0ac95121
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Merge pull request #52 from lammps/master
rebase
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2019-08-22 22:28:28 -06:00 |
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09937c9941
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Add missing npair style for KOKKOS when using CMake
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2019-08-22 18:36:36 -04:00 |
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cb999ad65f
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fix typo
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2019-08-22 13:46:24 -04:00 |
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c74f5ae416
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add another example to Howto chunk doc page
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2019-08-22 11:37:21 -06:00 |
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1599fcef12
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Merge pull request #1640 from akohlmey/fix-wall-morse
Implement fix wall/morse
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2019-08-21 22:17:08 -04:00 |
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ad83f0e2e3
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update docs to add morse in a similar style to fix wall/region
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2019-08-21 17:12:04 -04:00 |
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aac557a98f
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integrate fix wall/morse docs properly into manual
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2019-08-21 16:00:14 -04:00 |
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6a584672e8
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implement fix wall/morse based on fix wall/region and fix wall/harmonic
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2019-08-21 16:00:14 -04:00 |
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82b3fad152
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Merge pull request #1628 from erozic/feature-wall-region-morse
Added "morse" style to the "wall/region" fix
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2019-08-21 11:47:43 -04:00 |
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bf85bff783
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Merge pull request #1641 from rbberger/fix_external_via_python
Extend lib interface to allow setting fix external callbacks
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2019-08-21 10:54:59 -04:00 |
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cfa9179b28
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Merge pull request #1503 from etomica/master
Implement HMA compute in LAMMPS
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2019-08-21 00:12:16 -04:00 |
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42b282fe36
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Merge pull request #1637 from dsbolin/granular_bug_fixes
Bug fix for fix/wall/gran
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2019-08-21 00:09:04 -04:00 |
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c686df1aba
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Merge pull request #1621 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2019-08-20 19:36:10 -04:00 |
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ffc023adfe
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Merge pull request #1626 from erozic/feature-pair-cossq
New pair_style cosine/squared
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2019-08-20 19:35:45 -04:00 |
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