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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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0e49bbe710
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recreate data files with different angle ordering method
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2022-04-08 17:16:12 -06:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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8cdce34b27
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Merge branch 'develop' into dump-style-yaml
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2022-04-08 18:42:28 -04:00 |
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530d8c007d
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minor tweak
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2022-04-08 18:09:10 -04:00 |
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fbc55937fe
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Merge pull request #3198 from bathmatt/pair-dpd
DPD-BASIC kokkosification
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2022-04-08 17:48:28 -04:00 |
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dff3bc5656
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Merge branch 'develop' into avoid-bigint-format-scanf
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2022-04-08 17:39:25 -04:00 |
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fc24cf15ce
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Merge pull request #3197 from akohlmey/custom-thermo-headers
add support for custom header keywords with thermo output and dump styles
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2022-04-08 17:29:35 -04:00 |
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6ef7d19fc0
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Added a test for bgrid/local
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2022-04-08 15:05:17 -06:00 |
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3039d10742
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new key files for water box example
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2022-04-08 15:00:54 -06:00 |
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