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adebe90315
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Optimized Dynamical Matrix
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2019-02-01 21:55:29 -08:00 |
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682b456aae
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Optimized (but not working) Dynamical Matrix command)
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2019-02-01 16:18:17 -08:00 |
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fb30d2d078
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Merge pull request #1303 from pastewka/19_dump_nc1
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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2019-01-25 10:42:46 +01:00 |
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57b804eecf
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Merge pull request #1301 from stevenvdb/add-user-yaff
Fix mistake in mixing rules for mm3/switch3
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2019-01-24 14:16:36 +01:00 |
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a432b668f6
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Fix mistake in mixing rules for mm3/switch3
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2019-01-24 13:52:46 +01:00 |
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985913bce2
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Merge pull request #1297 from stevenvdb/add-user-yaff
Add USER-YAFF package for MOF simulations with QuickFF
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2019-01-24 11:05:55 +01:00 |
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f88c5e147a
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Merge pull request #1298 from jrgissing/bond/react-distance_constraints
Bond/react: add reaction constraints support
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2019-01-24 10:55:22 +01:00 |
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098f2906e0
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Merge pull request #1299 from ohenrich/user-cgdna
USER-CGDNA PDF docs update
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2019-01-24 10:50:44 +01:00 |
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f2544fa738
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remove (evil) tabs
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2019-01-24 04:44:54 -05:00 |
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5f3a7cbc33
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MAINT: Replaced special character with a space.
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2019-01-23 11:29:49 +01:00 |
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fbee21f495
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distance constraint: clarify use case in docs
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2019-01-22 23:22:51 -07:00 |
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7a10ac2019
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bond/react:reaction_constraints
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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2019-01-22 23:14:58 -07:00 |
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54a481ef1f
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use correct pair style name in comment about error messages
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2019-01-22 12:33:17 -05:00 |
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dd3dbfaee2
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restore aphabetical order of improper styles
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2019-01-22 12:26:51 -05:00 |
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9caf0ce3e1
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add USER-YAFF package to build system
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2019-01-22 12:17:04 -05:00 |
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ca31147d00
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Fix USER-YAFF documentation issues
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2019-01-22 14:58:38 +01:00 |
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7ec6e4b262
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Merge branch 'master' into user-cgdna
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2019-01-22 13:06:42 +00:00 |
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874e4fdafc
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Corrected required input angular velocity -> momentum
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2019-01-22 13:05:15 +00:00 |
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60b137f241
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Add examples for the USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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794bf5084c
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Implementation and documentation for USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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fb6942a325
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Merge pull request #41 from lammps/master
rebase
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2019-01-21 20:22:23 -07:00 |
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0fde0f99bc
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ENH: Support for outputting computes and fixes with arbitrary number of columns.
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2019-01-21 23:04:22 +01:00 |
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bd3b712902
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Merge pull request #1263 from stanmoore1/kk_snap
Optimize Kokkos SNAP energy calculation
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2019-01-18 21:12:56 +01:00 |
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e5b86910e9
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap
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2019-01-18 12:03:09 -07:00 |
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b3747ce99b
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Fix some issues in new version of pair_snap_kokkos_impl.h
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2019-01-18 11:58:10 -07:00 |
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037cdfe046
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Merge pull request #1291 from stevenvdb/bugfix_improper_virial
Fix bug in virial calculation for impropers fourier and umbrella
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2019-01-18 13:51:04 +01:00 |
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3609a33eb8
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Merge pull request #1292 from jrgissing/bond/react-limit-total-number-of-reactions
bond/react: strict reaction limit and serial compilation bugfix
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2019-01-18 13:16:56 +01:00 |
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94dc5e1133
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bond/react: strict reaction limit
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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2019-01-17 23:13:21 -07:00 |
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6702f65fbb
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Fix mistake in virial calculation for improper_fourier and improper_umbrella
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2019-01-15 10:06:42 +01:00 |
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a5ce656c32
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Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions
Bond/react: limit number of reactions, bugfixes
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2019-01-13 10:26:06 -05:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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4ec21e1b31
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Merge pull request #40 from lammps/master
rebase
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2019-01-12 23:28:09 -07:00 |
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3cbf009ce6
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Merge pull request #1286 from jrgissing/bond_react-memory_correction
Bond/react: memory correction
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2019-01-10 07:09:45 -05:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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e82999ecb4
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Merge pull request #39 from lammps/master
rebase
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2019-01-09 22:17:33 -07:00 |
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60693a5f8a
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Change Kokkos SNAP energy shared arrays from thread to team
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2019-01-07 16:26:16 -07:00 |
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61c36dd768
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Merge pull request #1277 from stanmoore1/kk_reax_bugfix
Fix memory issue in Kokkos Reax
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2019-01-07 14:36:22 -05:00 |
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7fe7dd95d0
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Fix memory issue in pair_reaxc_kokkos
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2019-01-07 12:09:36 -07:00 |
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06f9933c55
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Merge pull request #1276 from akohlmey/rename-lebedva-sources
Rename pair style lebedeva/z sources
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2019-01-07 11:32:54 -05:00 |
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3d374aa8b3
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Merge branch 'master' into kk_snap
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2019-01-07 08:44:36 -07:00 |
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98e0d6eab2
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rename sources for pair style lebedeva to be consistent with style name
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2019-01-06 21:42:08 -05:00 |
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5ec9623294
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Merge pull request #1274 from lammps/rerun-doc
add parallel dump file info to rerun doc page
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2019-01-06 21:36:56 -05:00 |
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43edcf4c02
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Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow
Bond/react: check for molecule template topology overflow
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2019-01-06 21:36:13 -05:00 |
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9ae84bc367
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bond/react: check template for topology overflow
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2019-01-06 17:07:35 -07:00 |
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ca6c1c4b41
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Merge pull request #38 from lammps/master
rebase
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2019-01-06 16:58:33 -07:00 |
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0cc9a445e8
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add parallel dump file info to rerun doc page
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2019-01-04 17:09:11 -07:00 |
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c26b2078ee
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Merge pull request #1271 from akohlmey/next-patch-release
Patch release 4 January 2019
patch_4Jan2019
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2019-01-03 22:28:55 -05:00 |
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856c325ac4
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Merge pull request #1273 from akohlmey/rename-lebedeva
Rename pair style lebedeva to lebedeva/z
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2019-01-03 19:43:08 -05:00 |
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7323179de3
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rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
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2019-01-03 17:30:16 -05:00 |
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19e12aada5
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Patch release 4 January 2019
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2019-01-03 13:44:18 -05:00 |
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