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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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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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044fe2e49d
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step version number strings for the next patch release
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2021-07-26 23:09:18 -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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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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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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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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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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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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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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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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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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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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d5ba7b2578
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Propagate variable rename
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2021-07-22 08:10:42 -06:00 |
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f79b6ac373
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recover compilation of KOKKOS package
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2021-07-21 23:39:19 -04:00 |
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c59dc079db
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correctly detect when to retrieve parameters from pair style reaxff
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2021-07-21 22:53:18 -04:00 |
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9cf50eb4db
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add allocation and reduction for per-atom stress with OpenMP
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2021-07-21 22:44:18 -04:00 |
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03249dec8b
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reformat
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2021-07-21 22:00:27 -04:00 |
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f8f4af471f
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general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
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2021-07-21 21:52:25 -04:00 |
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6d3a5a6eb9
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Port custom changes to atom_kokkos
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2021-07-21 17:05:56 -06:00 |
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aa885a9d8d
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make virial processing use the total global virial
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2021-07-21 17:06:21 -04:00 |
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b20fcbd686
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implement per-atom stress and nofdotr support for reax/c/omp
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2021-07-21 16:00:28 -04:00 |
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d16f751413
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Merge branch 'master' into package-reorganization2
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2021-07-21 10:23:04 -04:00 |
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cf3bf374fa
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Merge branch 'master' into refactor-reaxff-parser
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2021-07-21 00:30:53 -04:00 |
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9615867600
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make contribution to global virial compatible with pf/array mode
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2021-07-21 00:25:32 -04:00 |
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6604508b55
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Merge branch 'master' into collected-small-changes
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2021-07-20 19:39:10 -04:00 |
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96389213ab
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Merge pull request #2788 from jtclemm/track-contacts
Track properties of pair interactions
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2021-07-20 19:38:21 -04:00 |
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2c77adaefb
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reformat with clang-format
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2021-07-20 19:36:44 -04:00 |
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de092206b9
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support using LAMMPS_POTENTIALS expansion for (primary) QUIP file and echo file and units
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2021-07-20 19:35:00 -04:00 |
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c19d37990d
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reformat with clang-format
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2021-07-20 18:31:52 -04:00 |
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b9cc8c8d24
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Merge branch 'master' into collected-small-changes
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2021-07-20 18:14:02 -04:00 |
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2718596d65
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Merge pull request #2835 from ohenrich/cg-dna
Documentation: CG-DNA package
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2021-07-20 18:03:34 -04:00 |
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63794aa698
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Merge branch 'master' into track-contacts
# Conflicts:
# doc/src/Packages_details.rst
# src/DIELECTRIC/pair_coul_cut_dielectric.h
# src/MISC/fix_pair_tracker.cpp
# src/MISC/fix_pair_tracker.h
# src/MISC/pair_tracker.cpp
# src/MISC/pair_tracker.h
# src/pair_tracker.h
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2021-07-20 16:19:38 -04:00 |
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acfe590343
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whitespace
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2021-07-20 16:03:33 -04:00 |
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