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435f652263
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removed trailing whitespace in pair_ilp_tmd_opt and pair_saip_metal_opt
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2022-04-29 22:54:41 +08:00 |
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6ced400207
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change saip and tmd to virtual public inherit, so that corresponding opt package can compile
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2022-04-29 22:28:48 +08:00 |
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f93ac86c53
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updated Install.sh for OPT package to adopt new interlayer potential optimizations
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2022-04-29 22:05:52 +08:00 |
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943cb531bf
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Modified chunk code of pair_ilp_graphene_hbn_opt for adopting pair_saip_metal_opt and pair_ilp_tmd_opt
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2022-04-29 21:56:52 +08:00 |
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6fb3cef39f
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Merge pull request #3031 from Iximiel/develop
Second Moment Aproximation to the Tight Binding addes as pair style
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2022-04-28 22:32:38 -04:00 |
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b76594e551
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enforce only newton pair on with smatb pair styles. add unit tests
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2022-04-27 18:08:05 -04:00 |
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2d45e3340f
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move sources and examples for smatb styles to SMTBQ package folders
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2022-04-27 15:14:02 -04:00 |
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585b14f08f
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fix memory leak
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2022-04-27 15:10:55 -04:00 |
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3b1165ccdc
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update files to be more compatible with LAMMPS' conventions and for code changes
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2022-04-27 15:02:32 -04:00 |
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75d42a87e5
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Merge branch 'develop' into Iximiel/develop
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2022-04-27 14:15:10 -04:00 |
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6439777406
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complete documentation of the MathSpecial namespace
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2022-04-27 11:59:25 -04:00 |
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d857600d9c
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start documenting functions in the MathSpecial namespace
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2022-04-27 04:46:18 -04:00 |
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831caaa150
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Merge branch 'collected-small-changes' into variable-vector-wildcard
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2022-04-26 17:26:17 -04:00 |
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7663fc6256
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correctly use "type" to detect executables/scripts
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2022-04-26 11:08:31 -04:00 |
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bb8e953fb5
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add support for wildcards in variable vectors
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2022-04-25 15:43:08 -06:00 |
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950b175fcd
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remove invalid [[noreturn]] attribute
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2022-04-25 16:23:48 -04:00 |
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9c46acfd62
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fix parallel processing bug with shell mkdir command
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2022-04-24 23:23:01 -04:00 |
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f7e7abc908
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fix uninitialized pointer bug
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2022-04-23 15:17:26 -04:00 |
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b4c3c479b7
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remove error docs from one more file
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2022-04-23 13:52:29 -04:00 |
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4d1bdb4741
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add python tool to detect and remove (if desired) error docs from headers
also document the tools in the manual.
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2022-04-23 13:52:12 -04:00 |
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78c10bac4a
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clang-format update
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2022-04-23 13:08:11 -04:00 |
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115962db88
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Merge branch 'develop' into remove-error-docs-in-header
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2022-04-23 12:46:54 -04:00 |
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ce5d8a578e
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Merge pull request #3228 from run-towards-the-future/develop
A pull request for an optimized ILP(ilp/graphene/hbn) potential
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2022-04-23 12:42:27 -04:00 |
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67bcfe3b62
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remove unused code and variables, more programming style consistency
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2022-04-23 09:26:35 -04:00 |
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b55b9f5a6a
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removed request for ghost neighbor list
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2022-04-23 20:35:48 +08:00 |
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ef51fb7dea
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Fix bugs, Derives from PairILPGrapheneHBN instead of Pair
Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 19:45:50 +08:00 |
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8fe0231b75
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Fix bugs, Derives from PairILPGrapheneHBN instead of Pair
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 19:43:34 +08:00 |
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e1856dc708
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cosmetic
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2022-04-23 07:42:31 -04:00 |
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5da6fae9f6
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silence compiler warnings
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2022-04-23 07:35:18 -04:00 |
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d55e7f9e51
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Merge branch 'develop' into region-lookup-refactor
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2022-04-23 07:14:28 -04:00 |
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b1546a725c
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Merge pull request #3093 from Bibobu/Elastic_stress
Add compute born/matrix command to compute elastic stress
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2022-04-23 07:07:29 -04:00 |
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113fc0a77a
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Merge pull request #3227 from akohlmey/safer-data-file-parsing
Improve data file parsing and reported error messages
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2022-04-23 06:41:17 -04:00 |
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419b0f9494
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add missing curly brace
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2022-04-23 06:02:14 -04:00 |
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31470819c0
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Merge branch 'develop' into Elastic_stress
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2022-04-23 04:36:45 -04:00 |
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7bfa368d8d
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Merge pull request #2667 from ssande7/compute_temp_profile_dof
[BUGFIX] Collection of DoF-related fixes for compute temp/profile
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2022-04-23 04:31:38 -04:00 |
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c17845276a
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Derives from PairILPGrapheneHBN instead of Pair
Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT packages
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2022-04-23 14:29:03 +08:00 |
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b631411985
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Derives from PairILPGrapheneHBN instead of Pair
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 14:26:13 +08:00 |
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26ca371d93
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 23:47:49 -04:00 |
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79a7d2abf6
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remove error docs from header files
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2022-04-22 23:31:15 -04:00 |
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e49930df21
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Merge branch 'develop' into safer-data-file-parsing
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2022-04-22 23:13:39 -04:00 |
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471c728ac4
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Merge pull request #3224 from lammps/dynamic-groups
change update of dynamic groups to post_force location in timestep
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2022-04-22 23:11:17 -04:00 |
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8115e8a5a4
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Merge pull request #3226 from lammps/error-url
Add utility to print url with link to error message in online manual
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2022-04-22 23:10:21 -04:00 |
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9f9a5ca76f
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:53:02 -04:00 |
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9be8ef09a2
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Merge pull request #3229 from lammps/fix-adapt-angle
Fix adapt angle
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2022-04-22 22:44:18 -04:00 |
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97bfc0bb77
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avoid (unlikely) overflow
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2022-04-22 22:38:46 -04:00 |
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cf647347c9
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Merge branch 'develop' into safer-data-file-parsing
# Conflicts:
# src/atom.cpp
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2022-04-22 22:25:41 -04:00 |
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8e9cc0eb51
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Merge branch 'develop' into compute_temp_profile_dof
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2022-04-22 22:16:42 -04:00 |
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47564ab6bc
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:11:41 -04:00 |
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aed7bafac0
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Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
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2022-04-22 22:03:26 -04:00 |
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3a5ab301b2
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propagate changes from previous commit to other packages that were missing them
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2022-04-22 21:46:24 -04:00 |
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