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e8d11931ec
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merged in current master
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2020-01-13 10:34:31 -07:00 |
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bf20d72fc3
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Merge branch 'master' of https://github.com/lengxupa/lammps
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2019-12-06 12:05:27 -05:00 |
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38e82cbbcc
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This fix_deposit document added the description of the new rotation flag and its use.
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2019-12-06 12:02:42 -05:00 |
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877329c1e4
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rename rflag to orientflag to be consistent with documentation and more readable
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2019-10-08 16:35:50 +02:00 |
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49cd88170f
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Merge branch 'master' of https://github.com/lengxupa/lammps
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2019-10-02 15:52:45 -04:00 |
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227a82e19f
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an update to the documentation in doc/src/fix_deposit.txt describing the orientation rx ry rz to restrict random rotation
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2019-10-02 15:47:10 -04:00 |
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a705b635a5
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remove cstdio include
cstdio is implicitly included by pointers.h which is included by fix.h.
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2019-09-25 14:36:26 -04:00 |
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ff991c4c53
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Added new keywords orientation rx ry rz to restrict random rotation
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2019-09-24 15:10:47 -04:00 |
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25c3a452f2
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Added New keywords rotation rx ry rz to fix_deposit
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2019-09-18 17:29:45 -04:00 |
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572235e66a
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Merge pull request #1660 from tanmoy7989/reorder_remd_traj
python tool to reorder replica traj
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2019-09-17 17:29:50 -04:00 |
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28b634f20d
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some more whitespace cleanup
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2019-09-17 16:10:32 -04:00 |
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fd63b08f99
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Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder_remd_traj
# Conflicts:
# tools/replica/reorder_remd_traj.py
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2019-09-17 16:09:13 -04:00 |
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636a8aaef9
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whitespace cleanup, mention pip install --user
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2019-09-17 16:06:12 -04:00 |
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fb7a439cd2
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Merge pull request #1662 from akohlmey/hybrid-svector-fix
Fix bugs in handling of local pair property computes with hybrid pair styles
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2019-09-17 08:21:15 -04:00 |
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3e4f1d1cb8
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replace tabs
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2019-09-17 08:02:30 -04:00 |
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f81c1aae26
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Merge branch 'master' into hybrid-svector-fix
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2019-09-16 22:28:48 -04:00 |
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357ca4605c
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Merge pull request #1677 from athomps/update-steinhardt-example
Added log files and updated README
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2019-09-16 21:11:55 -04:00 |
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e51e25882b
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Merge branch 'master' to clear KOKKOS CI failures
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2019-09-16 16:39:50 -04:00 |
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d357259cc4
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Merge pull request #1669 from stanmoore1/kk_ports
Port misc files to Kokkos
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2019-09-16 16:35:55 -04:00 |
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790d7d9fae
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Added log files and updated README
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2019-09-13 15:59:25 -06:00 |
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c1e7294b42
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Merge branch 'master' into kk_ports
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2019-09-13 12:30:53 -04:00 |
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e8f94447f7
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Merge branch 'master' into hybrid-svector-fix
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2019-09-13 12:28:45 -04:00 |
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d62ef0df82
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add omitted cmake entries for recent KOKKOS package changes
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2019-09-13 12:26:07 -04:00 |
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4593e159ef
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update docs to indicate KOKKOS support for dihedral style harmonic
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2019-09-13 12:25:23 -04:00 |
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5a07db8465
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tweak docs for dump_modify units command some more
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2019-09-13 12:07:39 -04:00 |
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ca301f040b
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add missing include for compiling with intel compilers without TBB
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2019-09-13 09:47:02 -04:00 |
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548fd40e9a
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make certain that nvalues class member is initialized
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2019-09-13 09:15:39 -04:00 |
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7386956dc5
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remove misspelled word from false positives list
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2019-09-13 08:52:09 -04:00 |
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be0587eab5
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Merge pull request #1670 from akohlmey/fix-rigid-nh-no-extended
Consolidate constants and enumerators across rigid fix styles
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2019-09-13 08:04:16 -04:00 |
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1f9decadf8
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fix typo
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2019-09-13 08:03:02 -04:00 |
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fa164fffba
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explain new semantics for accessing pN for hybrid styles
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2019-09-12 13:59:05 -04:00 |
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1e0cd0b202
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separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay
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2019-09-12 12:30:22 -04:00 |
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5d0c86be48
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add omitted cmake entries for recent KOKKOS package changes
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2019-09-12 07:33:22 -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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f34f133f7d
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bugfix for pair style lubricate when used with walls
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2019-09-09 18:03:43 -04:00 |
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cde16580c0
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fixed alphabetical ordering in Tools.txt and added a line highlighting the tool in temper.txt
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2019-09-09 14:15:05 -07:00 |
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493f1cf65b
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correct overlapping definitions of bitmask flags
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2019-09-09 15:33:56 -04:00 |
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345d6cc7fe
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Compute pe doesn't touch atom data
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2019-09-09 12:29:46 -06:00 |
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fb0dee49a2
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Small changes to base dihedral_harmonic class
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2019-09-09 12:06:52 -06:00 |
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c36c4d50cc
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Add Kokkos verison of dihedral_harmonic
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2019-09-09 11:16:31 -06:00 |
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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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91a1971977
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added a line to tools/README and fixed the alphabetical ordering in docs
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2019-09-09 02:04:59 -07:00 |
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f41a1f8303
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vectorized in parts and made changes as suggested by evoyiatzis
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2019-09-08 10:43:22 -07:00 |
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bbb0f5740e
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link to data.peptide was deleted by me by mistake. Now that it's re-added, I revoked (un-necessary) changes I made since to the in.peptide input script
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2019-09-06 11:18:33 -07:00 |
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