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650caa356f
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update atom style tester for removed Atom class members
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2023-01-21 05:28:14 -05:00 |
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682bb7c391
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fix cut-n-paste error
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2023-01-21 05:00:56 -05:00 |
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ac09c5c7c9
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add MESONT package to the "yes-most" selection for traditional make build
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2023-01-21 04:35:49 -05:00 |
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694b1b5748
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remove Fortran library based MESONT styles and the library itself
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2023-01-20 19:12:42 -05:00 |
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4d545b3539
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remove Fortran library and the styles based on it from MESONT package
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2023-01-20 18:29:54 -05:00 |
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ef692258b4
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Merge pull request #3532 from stanmoore1/kk_occupancy
Update Kokkos version in LAMMPS to 3.7.1
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2023-01-20 17:52:05 -05:00 |
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dfe3436e9c
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Merge pull request #3602 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-01-20 15:03:46 -05:00 |
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6477b19702
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Backport kokkos 4dab4e0 from @weinbe2
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2023-01-20 11:12:09 -07:00 |
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4ee8cd8bf5
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fix broken Lepton library compilation for traditional make build system
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2023-01-20 12:13:31 -05:00 |
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7ff98c6374
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add one case to code maintainers list
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2023-01-20 11:45:38 -05:00 |
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996b542ea1
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remove '.'
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2023-01-20 10:37:09 -05:00 |
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936ef7f92a
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Backport more Kokkos changes
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2023-01-20 07:40:52 -07:00 |
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13d4344999
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Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
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2023-01-20 07:32:46 -07:00 |
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3e032c6b73
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remove unused private class members
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2023-01-20 07:04:37 -05:00 |
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827d0218db
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avoid that print_mode is uninitialized when called from TAD calculation
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2023-01-19 23:56:10 -05:00 |
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cf8414d2e4
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cannot test PYTHON package if it is not installed
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2023-01-19 21:00:54 -05:00 |
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31024f4b0e
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swap constexpr back to const
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2023-01-19 18:16:14 -05:00 |
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819ab9f2ff
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portability improvements for Solaris/OpenIndiana
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2023-01-19 17:36:02 -05:00 |
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75bd5b3d99
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update podstruct initializer lists with SNAP default parameters
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2023-01-18 22:56:43 -05:00 |
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8f2c3cfda9
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improve error messages for group command and more unit tests
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2023-01-18 16:06:02 -05:00 |
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62d5ffd5c9
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add versionadded not to fix reaxff/species delete keyword
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2023-01-18 16:06:01 -05:00 |
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79cadef4ba
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Re-running CMake is now automatic for almost anybody.
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2023-01-18 16:06:01 -05:00 |
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0fd665c6f3
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reformat
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2023-01-16 21:39:07 -05:00 |
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9ee9508365
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Merge branch 'develop' of github.com:srtee/lammps into collected-small-changes
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2023-01-16 21:37:32 -05:00 |
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e8be2dfba8
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Merge branch 'develop' into collected-small-changes
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2023-01-16 21:37:24 -05:00 |
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f8cbc777ce
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minor typo and rewording
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2023-01-17 11:04:34 +10:00 |
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0a5f97c327
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Merge pull request #3596 from tomswinburne/energy_spacing_neb
NEB routine to target equal energy difference between knots
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2023-01-16 14:20:43 -05:00 |
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503c51c070
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whitespace
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2023-01-16 08:37:52 -05:00 |
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a8d0f94a5a
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small clean up
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2023-01-16 14:21:31 +01:00 |
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07da78dfe8
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Documentation update after suggestions of @athomps
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2023-01-16 14:12:52 +01:00 |
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637e12cd01
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correct sphinx command
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2023-01-15 17:41:27 -05:00 |
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a09540eb55
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update embedded docs
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2023-01-15 10:57:00 -05:00 |
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e1a8a70a6c
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replace individual *verbose* / *terse* keywords with *verbosity* setting
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2023-01-14 07:06:26 -05:00 |
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102934565e
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Merge branch 'develop' into energy_spacing_neb
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2023-01-14 06:57:48 -05:00 |
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24fec6bdbd
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Merge pull request #3592 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2023-01-14 00:44:48 -05:00 |
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c415385ab4
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Merge pull request #3594 from akohlmey/abc-fire-alternative
Alternative implementation of ABC-FIRE
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2023-01-13 21:28:25 -05:00 |
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acb59c8b74
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Merge pull request #3597 from lammps/dump-grid-dimension
Add ITEM: DIMENSION to dump grid output
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2023-01-13 17:42:35 -05:00 |
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882f155d94
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whitespace
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2023-01-13 14:51:40 -05:00 |
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50cc866081
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sync with stable branch
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2023-01-13 14:47:51 -05:00 |
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651e95654c
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more details on dump snapshot header values
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2023-01-13 12:34:05 -07:00 |
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652a8804e2
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enable and apply clang-format
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2023-01-13 12:31:47 -05:00 |
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9169d88090
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add ITEM: DIMENSION to dump grid src/doc
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2023-01-13 09:42:11 -07:00 |
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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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a1f5d8420a
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compile test for coupling to the LAMMPS library via fortran, check if it runs
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2023-01-13 06:26:06 -05:00 |
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aa2d2509d8
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plug memory leaks in coupling examples
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2023-01-13 05:40:28 -05:00 |
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b03e9609ce
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synchronize API with library.h, zero struct on allocation, determine exception support at runtime.
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2023-01-13 05:30:49 -05:00 |
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59a9161435
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add bugfix for plugin wrapper of library interface from Stan
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2023-01-13 03:54:22 -05:00 |
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a155ef8695
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add MEAM example to fire minimizer examples
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2023-01-12 23:26:30 -05:00 |
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b97a0c62e4
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whitespace
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2023-01-12 23:00:52 -05:00 |
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f27c7a9135
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rework neb docs to use .. math:: and :math: in sphinx
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2023-01-12 22:58:16 -05:00 |
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