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773e3a87d9
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add docs for create_atoms mesh
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2022-05-06 00:47:05 -04:00 |
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7601a5c0fb
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correct/improve formatting
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2022-05-05 22:20:43 -04:00 |
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8ed401ce12
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spelling
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2022-05-05 21:34:31 -04:00 |
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664943589e
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Merge remote-tracking branch 'github/develop' into feature-create-atoms-exclude
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2022-05-05 21:09:39 -04:00 |
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8dbfc0799c
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whitespace
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2022-05-05 20:15:36 -04:00 |
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c05af749df
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Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
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2022-05-05 12:15:28 -04:00 |
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296988e895
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Merge branch 'develop' into shake-with-minimize
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2022-05-05 02:12:49 -04:00 |
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4c6cb8648b
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replace image with embedded latex text
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2022-05-04 17:50:25 -04:00 |
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6b47d6246b
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more changes and some debugging on a test script
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2022-05-04 15:28:50 -06:00 |
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cc437c78a0
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some logic and syntax changes to code and doc page
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2022-05-04 14:34:05 -06:00 |
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ba3aa8fab5
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remove NULL option for reset_timestep
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2022-05-04 16:21:06 -04:00 |
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81bb4bfc23
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Merge branch 'collected-small-changes' into add_set_time
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2022-05-04 15:49:14 -04:00 |
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059c84bf41
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Merge branch 'develop' into add_set_time
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2022-05-04 15:47:28 -04:00 |
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eec86c8038
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Merge branch 'develop' into collected-small-changes
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2022-05-04 15:45:38 -04:00 |
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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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f8742d599b
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merge set_time command into reset_timestep
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2022-05-04 13:24:52 -04:00 |
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517d934f7c
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more edits
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2022-05-04 10:51:00 -06:00 |
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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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a26fa50736
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-05-04 05:47:34 -04:00 |
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0bedff1ce0
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implement set_time command
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2022-05-03 13:15:52 -04:00 |
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e7153d30c8
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re-enable dynamic group support for tally computes
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2022-05-03 11:22:38 -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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a7b6dc7b59
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initial implementation of minimizer support in fix shake/rattle
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2022-04-30 19:03:28 -04:00 |
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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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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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929734ce45
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Merge remote-tracking branch 'github/develop' into amoeba-ak
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
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2022-04-28 20:08:18 -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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