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ee8a8b6cd0
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Added Python wrapper that handles rotations to and from LAMMPS frame
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2022-05-15 17:43:18 -06:00 |
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b1ba616470
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update KAPPA example for current code, to use thermo_modify colname, and compute kappa in input
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2022-05-15 18:58:50 -04:00 |
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9a9bb749fa
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-05-14 10:39:18 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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0382fc00c8
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Update unified LJ pickle script
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2022-05-13 15:33:50 -06:00 |
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99cd9d026b
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Fix thermo, run of unified LJ script
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2022-05-13 14:49:30 -06:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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4cc3bdd35f
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adjust keyword/function names and command line to be simpler to use
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2022-05-11 09:25:27 -04:00 |
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1660bae22a
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add examples import one image to manual
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2022-05-08 21:15:32 -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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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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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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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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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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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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78aec491ff
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Minor tweaks
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2022-04-22 17:32:26 -06:00 |
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f7cdfdd884
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remove debug in bitorsion
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2022-04-22 16:03:48 -06:00 |
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e43730bd74
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add chkttor method to bitorsions
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2022-04-22 15:30:16 -06:00 |
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5fd2311951
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Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
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2022-04-22 00:24:50 +02:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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f52e40772b
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bitorsion for ubi
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2022-04-20 14:16:11 -06:00 |
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a3a3354d1b
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fix file reader bug and add ttm/mod example
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2022-04-20 11:52:36 -04:00 |
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240056f5a6
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tweak to README
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2022-04-20 09:43:14 -06:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -06:00 |
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cc5bfd934d
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change tagint to double storage
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2022-04-19 11:49:55 -06:00 |
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0a9106a81c
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final sync with current develop
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2022-04-18 17:54:32 -06:00 |
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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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f40b8f5694
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Merge branch 'develop' into dielectric-updates
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2022-04-17 17:47:55 -04:00 |
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f909d7760d
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Remove deprecated LJ Aluminum example
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2022-04-15 14:29:58 -06:00 |
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ebbace403a
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Initial commit of mliap unified work
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2022-04-15 14:22:46 -06:00 |
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21f24ef572
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Merge pull request #3218 from lammps/mdi-new-functions
MDI new functions
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2022-04-14 20:48:51 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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5c70f45feb
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updates to use new funcs from Python as well
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2022-04-14 10:49:12 -06:00 |
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2c7badfa43
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debug for improper amoeba
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2022-04-13 17:05:44 -06:00 |
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bc2b600f09
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changes to use new MDI library functions
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2022-04-13 16:26:48 -06:00 |
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fb37c86632
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remove duplicate
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2022-04-13 12:59:30 -04:00 |
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616349c27b
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Merge branch 'develop' into dielectric-updates
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2022-04-12 16:33:02 -05:00 |
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01864189c7
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dynamics testing
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2022-04-12 12:54:23 -06:00 |
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d9b34d5018
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more sign flipping
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2022-04-11 17:03:49 -06:00 |
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2a595713f3
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Updated doc page of the set command for the local dielectric constant,
which could be used as a measure of polarizability in the future
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2022-04-11 15:01:19 -05:00 |
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b666f7324c
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Updated the example input script with the set command for per-atom dielectric constant
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2022-04-11 14:44:02 -05:00 |
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36723853c9
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Merge branch 'develop' into BPM
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2022-04-11 12:18:34 -04:00 |
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19b42bc726
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Merge branch 'develop' into electrode
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2022-04-09 06:31:22 -04:00 |
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674d2a6788
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Merge branch 'develop' into remove-message-package
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2022-04-09 00:25:11 -04:00 |
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8b53ff9383
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Merge pull request #2921 from lammps/mdi-expand
Enhance MDI support in LAMMPS in its MDI package
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2022-04-09 00:18:50 -04:00 |
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22122092e4
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Merge pull request #3206 from akohlmey/add-kimplugin
Add kimplugin source and CMake based build support
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2022-04-08 23:09:13 -04:00 |
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d0d4bbf5ae
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Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
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2022-04-08 21:24:57 -04:00 |
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093667799d
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Merge branch 'develop' into mdi-expand
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2022-04-08 20:58:53 -04:00 |
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