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91ef7c22fa
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reindent
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2023-01-25 15:29:13 -05:00 |
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16354d0262
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fix out-of-bounds access
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2023-01-25 15:28:22 -05:00 |
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fcea881d3e
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programming style
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2023-01-25 06:16:48 -05:00 |
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c87b4c5887
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must initialize msmeamflag
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2023-01-25 06:16:36 -05:00 |
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862c7180bb
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Enclose create/destroy in msmeam conditional
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2023-01-24 21:11:33 -07:00 |
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647172bfe1
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Clean up
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2023-01-24 14:56:27 -07:00 |
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d0a614b1fe
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Remove unnecessary conditional
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2023-01-24 14:53:00 -07:00 |
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ab83b31ce2
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Document changes
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2023-01-24 13:05:47 -07:00 |
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8f554a3b1c
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Clean up
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2023-01-24 12:30:18 -07:00 |
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f1ae427ee0
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Format and organize pair MEAM
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2023-01-24 12:04:47 -07:00 |
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de32abeace
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Merge with Kokkos updates
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2023-01-24 11:21:58 -07:00 |
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f3f8613437
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Debug final stage of dens setup
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2023-01-24 11:21:04 -07:00 |
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533af97d8e
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Format and clean Kokkos MEAM
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2023-01-24 11:02:14 -07:00 |
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a82b028b72
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Finish porting MS-MEAM to Kokkos; obtain agreement in forces and energies
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2023-01-23 19:43:31 -07:00 |
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1812cf6264
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Begin kokkos implementation up to calc_rho1 function
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2023-01-23 15:10:59 -07:00 |
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3430ffbe5a
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Merge branch 'msmeam-adr' of https://github.com/rohskopf/lammps into msmeam-adr
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2023-01-20 13:58:37 -07:00 |
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bb2553b079
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Set comm size outside constructor
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2023-01-20 13:02:50 -07:00 |
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973190fef6
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Merge remote-tracking branch 'upstream/develop' into msmeam-adr
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2023-01-19 19:26:49 -07:00 |
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3eb22313ed
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Default nvcc wrapper
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2023-01-19 19:26:42 -07:00 |
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7cf9b30943
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Confirm agreement with old meam example
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2023-01-17 21:27:21 -07:00 |
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f98a2357fd
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Merge remote-tracking branch 'upstream/develop' into msmeam-adr
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2023-01-17 21:18:58 -07:00 |
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ff9ccc96bf
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Clean up
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2023-01-17 21:11:07 -07:00 |
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d14f070bef
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Fix segfault with normal meam
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2023-01-17 20:46:54 -07:00 |
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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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665b877063
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Update msmeam example and clean up code
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2023-01-16 07:37:32 -07:00 |
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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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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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03838f06f8
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Zero arrays in dens setup to prevent forces from growing each timestep
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2023-01-12 19:28:10 -07:00 |
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7ac611b671
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enable and apply clang-format
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2023-01-12 18:51:45 -05:00 |
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a6234ab3be
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move enum to .cpp file and away from header
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2023-01-12 18:50:34 -05:00 |
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692bdaea37
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reorder
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2023-01-12 18:28:01 -05:00 |
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