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f7514ce358
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make friends for access to instance_me member
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2022-03-02 19:06:08 -05:00 |
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bd6ac3ee6d
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for 2d systems, rigid bodies always have a moment of inertia and no DOFs need to be subtracted
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2022-03-02 16:41:35 -05:00 |
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0a2a252f08
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cleanup
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2022-03-02 10:42:41 -07:00 |
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30517fad68
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Remove unnecessary atomics/duplication
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2022-03-02 10:34:49 -07:00 |
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bac85c4c83
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cleanup
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2022-03-02 10:04:35 -07:00 |
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083d166885
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More cleanup
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2022-03-02 09:46:25 -07:00 |
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adefb287c5
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whitespace
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2022-03-02 09:29:07 -07:00 |
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4ad27034f2
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Small tweaks, cleanup
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2022-03-02 09:04:13 -07:00 |
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7fb684b802
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for 2d systems, rigid bodies always have a moment of inertia and no DOFs need to be subtracted
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2022-03-01 21:18:51 -05:00 |
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2a0e66164e
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enable and apply clang-format
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2022-03-01 21:06:19 -05:00 |
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092720b69a
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correctly compute bond count for shake statistics
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2022-03-01 20:52:07 -05:00 |
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e79e4c0134
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Seperate buildlists half into 'cheap' blocking-based preprocessor, and 'dense' finalizer
Change-Id: Ic205c1e6f3578c033ec4d8c3c45070fd5b3d7a18
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2022-03-01 14:51:40 -05:00 |
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4c57b8f1db
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Remove duplicate etypes setting
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2022-03-01 19:44:17 +00:00 |
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7cca49b14b
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hide pow behind conditional
Change-Id: I8bb3f7a069207dd0e5a5b980d2a7e3e1a7e22ccb
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2022-03-01 12:52:55 -05:00 |
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0edda42eee
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Bugfix macro inversion
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2022-03-01 17:58:56 +01:00 |
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09e544cb8c
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Changed label of compute_angles/dihedrals for better reading. compute_dihedrals is not working ATM. Also implemented some changes from AThompson.
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2022-03-01 16:58:14 +01:00 |
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cd9d3ae5d3
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Merge branch 'Elastic_stress' of github.com:Bibobu/lammps into Elastic_stress
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2022-03-01 11:04:39 +01:00 |
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798975b809
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Merge pull request #3155 from akohlmey/collected-small-changes
Collected small changes
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2022-02-28 15:18:27 -05:00 |
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9f315fc2e2
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small rewording
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2022-02-28 12:17:20 -05:00 |
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763f8f432f
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Merge pull request #3156 from stanmoore1/kk_verlet_uvm
Fix rare bug in Kokkos with CUDA UVM
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2022-02-28 12:16:28 -05:00 |
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bd4d1b52f9
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Merge branch 'develop' into collected-small-changes
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2022-02-27 19:33:04 -05:00 |
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b76a7764fd
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use new API to get access to intel fix
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2022-02-27 15:19:34 -05:00 |
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0ddefb3754
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trigger building an intel style neighbor list so that buffers are allocated
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2022-02-27 14:51:17 -05:00 |
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27ca0a8f41
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trigger building an "intel" style neighbor list so that buffers are allocated
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2022-02-27 14:50:48 -05:00 |
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f688b9b6b5
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use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
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2022-02-27 12:25:32 -05:00 |
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bc9e45ca5a
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use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
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2022-02-27 12:24:37 -05:00 |
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7824e43339
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Change Update::reset_timestep() API so that rerun can bypass the time depended fix check
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2022-02-27 11:35:34 -05:00 |
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e287ef6ff9
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Merge pull request #3154 from akohlmey/use-setuptools
Refactor python/install.py and 'make install-python' to use setuptools and build a binary wheel
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2022-02-27 11:32:05 -05:00 |
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750e0435a8
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add link to code design page and update/clarify a couple of things
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2022-02-27 11:29:20 -05:00 |
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94f97be6e9
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link Modify overview paragraph to Code design page
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2022-02-27 11:29:19 -05:00 |
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06f4ae0f1f
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ignore wheel files
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2022-02-27 07:03:02 -05:00 |
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0be14d4ed8
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move basename operation from setup.py to install.py
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2022-02-27 07:02:39 -05:00 |
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7c11d1675d
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fix bug with make install
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2022-02-27 06:33:22 -05:00 |
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7fd41bea6a
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add some comments to the refactored scripts to explain technical details
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2022-02-25 20:10:13 -05:00 |
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27c1ed86fa
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Added some self-citations for key contributors
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2022-02-25 17:03:45 -07:00 |
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014ad94479
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Fix rare bug in Kokkos with CUDA UVM
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2022-02-25 16:45:58 -07:00 |
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96fbbc2b1b
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Merge branch 'log-pizza-updates' of github.com:aliehlen/lammps into log-pizza-updates
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2022-02-25 18:35:08 -05:00 |
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3e01fa49dd
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emulate using '-i' command line flag
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2022-02-25 18:34:45 -05:00 |
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d26f953a0a
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Made the example match the benchmark of Kluge et al.
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2022-02-25 15:25:47 -07:00 |
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16c61b3cc0
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add support for plumed 2.6.5, 2.6.6, 2.7.3, 2.7.4, and 2.8.0 (default 2.7.4)
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2022-02-25 16:37:00 -05:00 |
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11ba2adbe7
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add support for plumed 2.6.6, 2.7.4, and 2.8.0 (default 2.7.4)
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2022-02-25 16:34:37 -05:00 |
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1dbff92eeb
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spelling
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2022-02-25 16:23:48 -05:00 |
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578a7cc54c
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document and handle the case of a previous distutils installation.
in this case 'make install-python' should not continue but instead
it now aborts and asks the user to do a manual uninstall
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2022-02-25 16:10:46 -05:00 |
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bb3a5b4057
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update docs
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2022-02-25 14:13:03 -05:00 |
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511678017e
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update inline docs and add -n/--noinstall flag to skipp installation
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2022-02-25 13:44:47 -05:00 |
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033045a534
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need to check if virtualenv creation failed and exit with a suitable error message
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2022-02-25 13:20:34 -05:00 |
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5ba6eb474c
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try to appease coverity scan
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2022-02-25 12:20:08 -05:00 |
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f0260c3395
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restore exception handling with enforce --user install for older pip versions that don't do that automatically
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2022-02-25 09:33:26 -05:00 |
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257805d325
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make prompt name consistent
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2022-02-25 09:32:41 -05:00 |
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6ab247e7f8
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no need to create a virtualenv inside a temporal virtualenv
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2022-02-25 09:12:01 -05:00 |
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