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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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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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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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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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25aa202976
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tweak epsilon to pass reaxff unittests on macOS
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2021-07-23 12:12:57 -04:00 |
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594bf56ee3
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silence compiler warnings on macOS
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2021-07-23 12:12:40 -04:00 |
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fd3be6176d
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remove dead code
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2021-07-23 08:36:23 -04:00 |
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d2684a2370
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Merge branch 'master' into package-reorganization2
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2021-07-23 07:41:10 -04:00 |
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8889fa316e
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Merge pull request #2837 from akohlmey/fix-external-python-support
Update and document support for fix external in the library interface and python module
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2021-07-23 07:30:47 -04:00 |
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c33bead8b1
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silence static code analysis warning
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2021-07-22 23:26:22 -04:00 |
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ff7f2e78a1
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Merge branch 'master' into fix-external-python-support
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2021-07-22 23:09:54 -04:00 |
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320f7da91a
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Merge pull request #2708 from akohlmey/refactor-reaxff-parser
Refactoring and improving REAXFF and QEQ packages
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2021-07-22 23:04:09 -04:00 |
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c8cc5ecb9f
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implement setting per-atom virial from numpy array (thanks to stackoverflow)
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2021-07-22 22:50:05 -04:00 |
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a078d1ba53
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check energy and virial per atom arrays for correct size
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2021-07-22 22:49:16 -04:00 |
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9066495d78
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Merge pull request #2838 from kipbarrett/pair_rann
plugged memory leaks in ml-rann package. Resolves [2811]
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2021-07-22 22:04:39 -04:00 |
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bf8bde5b03
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implement numpy wrapper for setting per-atom energy. virial not yet implemented
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2021-07-22 16:59:04 -04:00 |
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d0a654097f
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Merge branch 'collected-small-changes' into refactor-reaxff-parser
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2021-07-22 16:46:07 -04:00 |
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fbf3bcae70
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correct automated substition mistake
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2021-07-22 16:45:30 -04:00 |
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74c306b32b
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whitespace
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2021-07-22 16:37:06 -04:00 |
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324ae3181b
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python interface for per-atom data for fix external
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2021-07-22 15:27:51 -04:00 |
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d3e19aa430
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Merge branch 'info-create-atoms' of github.com:athomps/lammps into collected-small-changes
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2021-07-22 15:00:21 -04:00 |
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d211cea898
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bugfix from Dan Bolintineanu. closes #2812
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2021-07-22 14:58:33 -04:00 |
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2d93edab1b
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Added one line of diagnostic output to create_atoms command
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2021-07-22 12:22:34 -06:00 |
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bb46dd7d1f
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update embedded documentation for the library interface functions for accessing fix external
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2021-07-22 13:14:49 -04:00 |
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fde6cae56d
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Add logic for GPU-enabled MPICH
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2021-07-22 08:44:32 -06:00 |
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