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723bf202c0
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make use of utils::logmesg() and fmt::format
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2022-04-28 19:35:55 -04:00 |
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a2a6437575
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simplify creation and lookup of fix store instances
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2022-04-28 19:35:55 -04:00 |
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66f5cbb070
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fix more tagint pointer bugs
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2022-04-28 19:35:55 -04:00 |
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171b102025
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AMOEBA package has a "hard" dependency on KSPACE
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2022-04-28 19:35:55 -04:00 |
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221142a36d
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sign flips for virial terms
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2022-04-28 17:12:01 -06:00 |
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bf8f5e2f87
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more compact output
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2022-04-28 18:08:59 -04:00 |
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a3e0e1a6eb
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fixed multielement assignment error
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2022-04-28 15:57:53 -06:00 |
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2ae9ca5073
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swap rows and columns back for easier import into pandas
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2022-04-28 16:03:04 -04:00 |
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f09556018b
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fix bugs reported by @jibril-b-coulibaly
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2022-04-28 14:47:53 -04:00 |
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04b46a9ce8
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implement yaml output for mode vector
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2022-04-28 14:33:15 -04:00 |
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eb5d867adf
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Improve erfc
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2022-04-28 13:45:57 +00:00 |
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2f71c96bde
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add yaml format output for mode scalar
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2022-04-28 07:46:47 -04:00 |
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cfc4dcea3d
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must quote keyword data to avoid issues parsing the YAML data
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2022-04-28 07:34:23 -04:00 |
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33a63e5cd3
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remove dead code to silence compiler warnings
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2022-04-28 03:03:29 -04:00 |
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a05bdfa76c
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add override to polymorph functions
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2022-04-27 18:36:00 -04:00 |
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cd3ce8459b
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enable and apply clang-format
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2022-04-27 18:35:44 -04:00 |
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74afc04580
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remove error comments from header
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2022-04-27 18:29:41 -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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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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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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585b14f08f
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fix memory leak
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2022-04-27 15:10:55 -04:00 |
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3b1165ccdc
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update files to be more compatible with LAMMPS' conventions and for code changes
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2022-04-27 15:02:32 -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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cdba0da780
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Merge branch 'snap-inner-mod' of github.com:athomps/lammps into snap-inner-mod
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2022-04-27 10:58:43 -06:00 |
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a3c6baad4c
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Removed CPU specific options
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2022-04-27 10:58:22 -06:00 |
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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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c43bc000d9
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Removed unnecessary commented out code section.
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2022-04-27 19:46:18 +10:00 |
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d857600d9c
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start documenting functions in the MathSpecial namespace
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2022-04-27 04:46:18 -04:00 |
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8cdbf380cf
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Add support for hipFFT backend in PPPMKokkos.
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2022-04-27 09:22:59 +10:00 |
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831caaa150
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Merge branch 'collected-small-changes' into variable-vector-wildcard
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2022-04-26 17:26:17 -04:00 |
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800e0a7357
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bug fix for new fix adapt angle support
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2022-04-26 09:34:27 -06:00 |
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7663fc6256
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correctly use "type" to detect executables/scripts
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2022-04-26 11:08:31 -04:00 |
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26278643d4
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Port changes to Kokkos
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2022-04-26 08:22:00 -06:00 |
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407f6af1ed
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Merge branch 'develop' of github.com:lammps/lammps into snap-inner-mod
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2022-04-26 08:13:30 -06:00 |
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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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a649fa3a79
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detect yaml file output by file name
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2022-04-26 06:20:00 -04:00 |
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72011bf325
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Updated doc (use of overlap clarified)
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2022-04-26 11:55:24 +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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950b175fcd
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remove invalid [[noreturn]] attribute
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2022-04-25 16:23:48 -04:00 |
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dc605d35ee
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Updated ML-IAP package
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2022-04-25 13:58:41 -06:00 |
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811e5786fe
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Merge branch 'develop' into feature-create-atoms-exclude
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2022-04-25 19:30:52 +02:00 |
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c1146ebdcd
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Resolved conflicts with develop
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2022-04-25 19:11:54 +02:00 |
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2624043ab6
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Synchronisation fix
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2022-04-25 17:03:07 +02:00 |
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9c46acfd62
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fix parallel processing bug with shell mkdir command
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2022-04-24 23:23:01 -04:00 |
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f7e7abc908
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fix uninitialized pointer bug
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2022-04-23 15:17:26 -04:00 |
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b4c3c479b7
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remove error docs from one more file
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2022-04-23 13:52:29 -04:00 |
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