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30f66c6438
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added comm_forward of atom::special for ghost atoms
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2022-05-04 19:00:45 +01:00 |
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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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d4a93ff9c7
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Merge pull request #3247 from vladgl/adp-kk
Kokkos accelerated variant for adp pair style
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2022-05-04 13:05:29 -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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87b99306ba
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make force_clear() a public pure function in min.h and integrate.h
these are required changes for adding NWChem couping support as a fix
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2022-05-04 12:30:17 -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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7fa2fe134c
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Fix typo
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2022-05-04 10:18:11 -06:00 |
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515e2928a9
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Sync with pair eam
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2022-05-04 10:15:36 -06:00 |
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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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ed0ee913e1
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Small tweaks
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2022-05-04 11:18:10 -04:00 |
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bc8a19619f
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Merge branch 'master' into mesocnt_stable
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2022-05-04 13:48:32 +01:00 |
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354db34682
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added print statements for neighbor debug
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2022-05-04 13:47:35 +01:00 |
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12ba0b926a
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Merge branch 'lammps:master' into master
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2022-05-04 13:43:55 +01:00 |
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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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5d510ac7b3
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Merge remote-tracking branch 'akohlmey/region-tests' into collected-small-changes
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2022-05-04 05:46:34 -04:00 |
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c37d5be524
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Merge branch 'develop' into collected-small-changes
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2022-05-04 05:45:33 -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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257a070666
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add test for ellipsoid, check for special case of ellipsoid/prism
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2022-05-03 11:02:01 -04:00 |
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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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bd5858019e
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add minimal unit test for Region class
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2022-05-02 17:06:28 -04:00 |
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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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672c063fd8
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add unit test for delete_atoms
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2022-04-29 22:33:15 -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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cac9fcaf86
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cannot build ELECTRODE package by default on native windows because it requires BLAS
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2022-04-29 20:18:50 -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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44c4d0a4d6
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Merge pull request #3194 from robeme/electrode
ELECTRODE package for constant potential method
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2022-04-29 18:30:29 -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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