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8aac52c8bd
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removed print statements
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2022-05-03 12:31:22 +01:00 |
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2222d21e33
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use bond topology to construct connected chains, working + print statements version
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2022-05-03 12:24:56 +01:00 |
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4ef8ca091d
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Fix virial computation in adp/kk
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2022-05-02 22:16:28 +03:00 |
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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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df77641071
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fix permissions and whitespace
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2022-05-02 13:40:39 -04:00 |
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cb345870a9
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Add adp/kk to install script (fix commit #d3843db)
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2022-05-02 19:24:01 +03:00 |
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d3843dbf09
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Add adp/kk to install script
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2022-05-02 19:16:59 +03:00 |
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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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39ee6b6a7f
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step version strings for the next patch release
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2022-05-02 10:34:43 -04:00 |
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7d8b6be614
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fixed segfaults, but logic is flawed
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2022-05-02 15:24:41 +01:00 |
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7d17cc9e45
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bond topology chain generation implemented, need to fix segfault
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2022-05-02 13:05:09 +01:00 |
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89deab6a3e
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silence compiler warnings
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2022-04-30 19:51:04 -04:00 |
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1191d08b47
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Merge branch 'develop' into collected-small-changes
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2022-04-30 19:39:16 -04:00 |
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deef9fae23
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fix bug with wrong mapping of pair style classes
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2022-04-30 19:15:00 -04:00 |
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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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2f599bace1
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enable and apply clang-format
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2022-04-29 22:01:34 -04:00 |
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f5113aa84a
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better error messages
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2022-04-29 21:59:37 -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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9c45af7730
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avoid potential 32-bit integer overflow
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2022-04-29 20:53:57 -04:00 |
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4a3bcd9230
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Merge branch 'develop' into collected-small-changes
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2022-04-29 20:15:36 -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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5e18f15435
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remove unused variables
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2022-04-29 15:29:04 -04:00 |
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d0938ce398
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apply clang-format
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2022-04-29 15:13:47 -04:00 |
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f09e886fd2
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remove unused function
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2022-04-29 15:10:57 -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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3f44f8f50d
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Merge pull request #3236 from lammps/fix-adapt-angle2
bug fix for new fix adapt angle support
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2022-04-29 12:50:10 -04:00 |
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df76673bee
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bdim --> adim in fix adapt
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2022-04-29 10:10:36 -06:00 |
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2f8e708184
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more whitespace
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2022-04-29 09:37:27 -06:00 |
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894b7810b2
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whitespace
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2022-04-29 09:32:24 -06:00 |
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57098f3df7
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Remove extra files
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2022-04-29 09:22:14 -06:00 |
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69a79ba082
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whitespace
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2022-04-29 09:17:24 -06:00 |
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641e769bde
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Revert a3c6baad4c
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2022-04-29 09:03:44 -06:00 |
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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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95269980dd
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viscosity changed to two piecewise linear regimes + weighted chain approach for velocity
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2022-04-29 15:28:07 +01:00 |
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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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c34efcc718
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fixed multielement assignment error
tested in CPU and GPU mode, gets same output for eneriges and forces as build without KOKKOS for various settings of sinner, dinner
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2022-04-29 07:53:39 -06:00 |
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2292caef38
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updated sinner/dinner log output
now logmsg displays all element params for sinner, dinner on same line (replaces only first param + ...)
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2022-04-29 07:48:02 -06:00 |
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9c48a75c8e
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fix issues reported by coverity scan
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2022-04-29 06:49:47 -04:00 |
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b2300ba9cb
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Merge branch 'develop' into collected-small-changes
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2022-04-29 05:51:05 -04:00 |
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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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ef84e08233
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remove error docs
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2022-04-28 20:08:59 -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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c086c20238
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reduce compiler warnings. adapt LAMMPS programming style
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2022-04-28 20:04:25 -04:00 |
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