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ad6cebb049
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Merge pull request #3246 from GenieTim/compute-abs-sum
Implement a aveabs and sumabs reduce command
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2022-05-04 14:46:54 -04:00 |
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61214b9a52
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Merge pull request #3243 from akohlmey/delete-by-variable
Implement variable option for delete_atoms
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2022-05-04 13:50:00 -04:00 |
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af32267db3
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Merge branch 'develop' into compute-abs-sum
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2022-05-04 12:23:50 -04:00 |
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8a5e7fa609
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update docs
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2022-05-04 12:07:59 -04:00 |
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8473bc19f5
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Merge branch 'develop' into adp-kk
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2022-05-02 13:41:03 -04:00 |
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fef6c37ea7
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Merge pull request #3240 from akohlmey/ave-yaml-file-colname
Add support for custom column names and YAML format output to fix ave/time
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2022-05-02 11:45:50 -04:00 |
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0e5a66b1cd
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Implement a aveabs and sumabs reduce command
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2022-05-02 17:34:08 +02:00 |
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e51c51e7f9
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Kokkos accelerator variant for adp pair style
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2022-05-02 18:17:49 +03:00 |
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1b8641685a
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Merge pull request #3242 from dxhisboy/develop
Adding saip/metal/opt and ilp/tmd/opt
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2022-04-30 12:59:41 -04:00 |
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31d6af6114
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add delete_atoms "variable" option
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2022-04-29 21:59:22 -04:00 |
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87b0939fe7
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Merge pull request #2871 from evoyiatzis/master
implementation of an "ellipsoidal" region option
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2022-04-29 19:46:15 -04:00 |
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ee8d8042e6
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add example for YAML processing with Perl
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2022-04-29 17:42:23 -04:00 |
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514bfe77df
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apply changes suggested by @sjplimp
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2022-04-29 17:33:37 -04:00 |
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80c716b81f
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update false positives
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2022-04-29 15:11:11 -04:00 |
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47f62838db
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Merge branch 'develop' into electrode
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2022-04-29 14:37:48 -04:00 |
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3c71c07048
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Merge pull request #3230 from athomps/snap-inner-mod
Snap inner cutoff improvements and porting to KOKKOS
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2022-04-29 14:36:48 -04:00 |
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37d2d9e013
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Remove trailing spaces
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2022-04-29 10:56:34 -06:00 |
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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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7d9cdc7ec4
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update documentation. more examples. document fix_modify options
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2022-04-28 18:34:49 -04:00 |
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f25b60fded
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simplify pandas processing. add missing image with plot
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2022-04-28 16:02:45 -04:00 |
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09ed718c14
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add example to plot thermo data with pandas+matplotlib
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2022-04-28 07:45:51 -04:00 |
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233d4ad349
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whitespace fixes
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2022-04-27 18:29:27 -04:00 |
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8481abda05
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Merge branch 'develop' into ellipsoid-region
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2022-04-27 18:28:38 -04:00 |
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55fddf3aac
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update (tentative) release date
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2022-04-27 18:26:07 -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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3cfae26b84
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update docs and make part of SMTBQ package
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2022-04-27 15:10:46 -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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0e1f9968c1
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Merge branch 'develop' of github.com:lammps/lammps into snap-inner-mod
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2022-04-27 10:48:24 -06:00 |
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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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407f6af1ed
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Merge branch 'develop' of github.com:lammps/lammps into snap-inner-mod
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2022-04-26 08:13:30 -06:00 |
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192b22a6ce
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Set rng init for electrode/thermo
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2022-04-26 16:03:45 +02:00 |
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7aaa71d22e
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Merge remote-tracking branch 'lammps/develop' into electrode
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2022-04-26 10:29:39 +02:00 |
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66b8ab9c6e
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Revamped examples
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2022-04-26 09:42:45 +02:00 |
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fdb7dfdea7
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also remove mode from fix ave/correlate
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2022-04-25 17:04:04 -06:00 |
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e7a9073ccd
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remove discussion of mode
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2022-04-25 17:01:15 -06:00 |
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65978c33b6
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2 more doc pages
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2022-04-25 16:06:52 -06:00 |
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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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960d3faa5e
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Merge branch 'master' of github.com:z-gong/lammps into collected-small-changes
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2022-04-25 02:58:17 -04:00 |
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a5cd95d6c6
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Add comment for the units in compute/viscosity
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2022-04-25 06:23:54 +02:00 |
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28900925f4
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Fix the unit for fix/accelerate/cos
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2022-04-25 05:59:41 +02:00 |
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6cfbd73bcd
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add documentation for new error and warning policy
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2022-04-23 16:40:28 -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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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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8f019f4800
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doc fixes: spelling and links
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2022-04-23 07:34:44 -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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