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36f3c8c899
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2021-12-20 13:23:51 -07:00 |
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75f60fc30a
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document improper amoeba better
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2021-12-20 13:16:36 -07:00 |
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08c5644d68
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fixed bondangle cross term in angle amoeba potential
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2021-12-20 11:35:32 -07:00 |
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2ee88dab7e
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same change for angle class2/p6
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2021-12-20 10:35:41 -07:00 |
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97b5651633
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minor correction to angle class2
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2021-12-20 10:33:05 -07:00 |
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79844a3f34
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Tweaks to team_size/vector_length
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2021-12-20 09:58:37 -07:00 |
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8dd61144cb
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Merge branch 'develop' into kokkos_unittests
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2021-12-20 10:54:27 -05:00 |
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f1daa22cdf
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Merge branch 'lammps:develop' into cg-dna
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2021-12-20 13:13:41 +00:00 |
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461398bc0e
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join lines
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2021-12-19 17:46:51 -05:00 |
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88f8e41702
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PHONON package is now only a soft dependency on KSPACE
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2021-12-18 18:22:47 -05:00 |
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3246fd62a7
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size_t is unsigned, so can't be negative
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2021-12-17 17:10:21 -05:00 |
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a3a6077115
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Use sfread and sfgets in reader_native.cpp
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2021-12-17 17:03:58 -05:00 |
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1c25c96aaa
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netcdf: deduplicate gettings units as strings
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2021-12-17 17:13:29 +01:00 |
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f8ee6dc680
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netcf: define units for all variable where this is possible
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2021-12-17 11:49:25 +01:00 |
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dc9d539b6c
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netcdf: fix spatial, cell_spatial and cell_angular variable definitions
Dimension 0 refered to the frame dimension, but we need the spatial dimension instead
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2021-12-17 11:49:25 +01:00 |
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4bf065ed1c
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netcdf: use float values for scale factors instead of double
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2021-12-17 10:55:54 +01:00 |
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d04f428c1a
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netcdf: default to float variable for everything
The standard convention require all values to be stored as
float, users still have the ability to use double with
`dump_modify <id> double yes`
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2021-12-17 10:54:43 +01:00 |
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94aad92b44
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Tweaks to optimized SPMV and fused CG solve
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2021-12-16 13:55:57 -07:00 |
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90f3b0675e
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Cleaned up/reorganized version of optimized Kokkos fix_qeq_reaxff
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2021-12-16 13:01:58 -07:00 |
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f7f32642ca
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Temporarily revert EAM changes until a more portable/general solution is available
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2021-12-16 10:13:00 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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1f1c778225
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Remove redundant GPL license
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2021-12-15 16:51:53 -07:00 |
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f6f60660c0
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Cleanup for EV_FLOAT
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2021-12-15 16:42:29 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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b8053e466b
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Remove unused header, whitespace
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2021-12-15 15:12:55 -07:00 |
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0d238d554c
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Cleaned up version of optimized Kokkos Tersoff
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2021-12-15 14:45:48 -07:00 |
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884dcbe4fa
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Refactor reader_native.cpp
- Use std::string instead of error-prone char buffers
- Limit reading files to known magic strings DUMPATOM and DUMPCUSTOM
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2021-12-15 16:09:50 -05:00 |
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2663087861
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2021-12-15 13:56:15 -07:00 |
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902f9dd1fa
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Move allocation to correct location
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2021-12-15 15:05:59 -05:00 |
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9fbca5111d
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fix runtime error from lack of comm->setup()
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2021-12-15 11:52:38 -08:00 |
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67f7e44688
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changes to angle and improper amoeba terms
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2021-12-15 11:44:38 -07:00 |
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3748ddb1ae
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Merge branch 'lammps:develop' into cg-dna
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2021-12-15 09:02:57 +00:00 |
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40c0925cb4
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Updated and added third order kokkos
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2021-12-14 14:25:49 -08:00 |
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b3fcda3214
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Merge pull request #3057 from akohlmey/next_patch_release
Step version strings for the next patch release
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2021-12-14 17:08:29 -05:00 |
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676c5a3666
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Merge pull request #3059 from nw13slx/rerun_bin
[BUGFIX] Wrong block reading in ReaderNative::read_atoms when binary is True and natom > 1024
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2021-12-14 16:09:35 -05:00 |
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3efddc4fb6
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whitespace
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2021-12-14 14:50:38 -05:00 |
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5051055c76
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Remove dead code and move nchunk read to read_header
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2021-12-14 14:33:17 -05:00 |
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80819f3793
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reverse skip_buf with chunk
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2021-12-14 11:09:36 -05:00 |
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4be0e0a4e5
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Merge branch 'develop' of https://github.com/lammps/lammps into big_dump_sort
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2021-12-14 08:00:14 -07:00 |
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26ebf97630
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Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
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2021-12-14 07:56:41 -07:00 |
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1c38b7633f
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generalize and simplify support for accelerated commands with suffixes
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2021-12-14 09:06:04 -05:00 |
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dee995f918
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consistent author attribution
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2021-12-14 09:05:28 -05:00 |
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d6048ba576
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added copyright/license header and updated author attribution
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2021-12-14 08:41:49 -05:00 |
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5b57d662c3
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Merge branch 'develop' into OptimizedDynamicalMatrix
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2021-12-14 08:35:58 -05:00 |
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813f756382
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Merge branch 'develop' into dpcpp-anon-struct-workaround
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2021-12-14 06:59:12 -05:00 |
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91633a4460
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make workaround easier to disable and to remove
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2021-12-14 06:59:03 -05:00 |
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7c3deaa04b
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limit the skip buf to MAXSMALLINT
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2021-12-13 23:03:10 -05:00 |
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b1d0dd65ea
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simply the while loop and add correct initial m value
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2021-12-13 22:57:39 -05:00 |
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d4cec8ebe7
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handle block reading in ReaderNative::read_atoms when binary is True
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2021-12-13 21:38:16 -05:00 |
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744e615dbb
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Revamping public methods for history, adding support for bond react
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2021-12-13 17:35:53 -07:00 |
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