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5cbe303af4
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Merge branch 'develop' into collected-small-changes
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2023-01-04 07:28:03 -05:00 |
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70f47e817a
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add unit tests for fix deform and fix nvt with options
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2023-01-01 12:31:21 -05:00 |
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1e5e6063d3
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update unit tests for bugfix in dihedral style table
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2022-12-26 16:51:36 -05:00 |
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9355b79b47
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update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
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2022-12-25 19:23:22 -05:00 |
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b36031571d
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remove bogus "extract" data from angle style amoeba test
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2022-12-23 16:22:15 -05:00 |
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f9e17d5e79
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add unit test for the extract method of angle styles
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2022-12-23 16:18:18 -05:00 |
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f79d49ae64
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Merge branch 'develop' into dpd-exclusions
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2022-12-22 16:33:36 -05:00 |
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b79f08b8d5
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fix logic bug
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2022-12-20 07:10:28 -05:00 |
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9e45fba4c4
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skip test where it causes an internal compiler error
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2022-12-20 06:34:00 -05:00 |
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c160eb7f11
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clear memory before use
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2022-12-19 20:52:15 -05:00 |
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a44f5c8594
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fix uninitialized memory access in fortran unit test. must have consumer to access compute
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2022-12-19 20:29:52 -05:00 |
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457746dadc
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Merge branch 'develop' into collected-small-changes
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2022-12-19 19:45:04 -05:00 |
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5deb6df2ad
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Merge pull request #3547 from hammondkd/fortran-fix-external
Completing the Fortran interface
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2022-12-19 18:44:45 -05:00 |
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3e9bb99daa
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Merge branch 'develop' into collected-small-changes to resolve merge conflicts
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2022-12-19 12:42:09 -05:00 |
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72b0a2dfdf
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Merge pull request #3405 from lammps/distributed-grids
Support for distributed grids
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2022-12-19 12:06:25 -05:00 |
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fa8e3256eb
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add unit tests for dpd/ext pair styles
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2022-12-18 16:40:56 -05:00 |
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aa31f85535
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partial implementation for a fix to correctly apply exclusions with dpd pair styles
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2022-12-18 11:38:07 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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9137edae10
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fix incorrect detection of leading '-' on floating point numbers
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2022-12-17 22:31:02 -05:00 |
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5a18cea6c9
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tighter checking of what is a valid integer/floating point number
also use the check consistently when converting numbers
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2022-12-17 22:06:50 -05:00 |
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bf129ce61a
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add unit tests for dpd/ext pair styles
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2022-12-17 15:43:34 -05:00 |
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dc0496ed48
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Merge branch 'develop' into fortran-fix-external
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2022-12-16 04:39:24 -05:00 |
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281e67d6fb
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Merge branch 'develop' into distributed-grids
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2022-12-14 18:12:10 -05:00 |
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babec093ca
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Merge branch 'develop' into strip-style-suffix
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2022-12-14 13:45:59 -05:00 |
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13e5b12f21
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Merge pull request #3555 from stanmoore1/kk_atom_vec
Refactor Kokkos `AtomVec`
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2022-12-14 13:43:07 -05:00 |
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8248b5bc18
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Merge branch 'develop' of github.com:lammps/lammps into distributed-grids
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2022-12-13 13:00:31 -07:00 |
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d7742412b3
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must use dynamic cast due to virtual inheritance
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2022-12-12 20:37:53 -05:00 |
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126f597e71
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need no longer need to Fortran MPI library
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2022-12-11 18:02:49 -05:00 |
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c0a39dc7b8
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add c wrapper to allow testing fortran interface w/o fortran MPI libs
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2022-12-11 18:00:35 -05:00 |
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0984b11cb4
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skip gather_bonds test when atom style full is no available
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2022-12-11 17:59:23 -05:00 |
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33bee575b4
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Merge branch 'develop' into fortran-fix-external
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2022-12-11 17:56:32 -05:00 |
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9beb64236e
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skip gather_bonds test when atom style full is no available
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2022-12-11 17:50:47 -05:00 |
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2f84eac5c5
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add c wrapper to allow testing fortran interface w/o fortran MPI libs
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2022-12-11 17:50:03 -05:00 |
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07bb7b3195
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fix up kim unit tests broken by recent changes
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2022-12-09 19:56:45 -05:00 |
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8ade2d1ad9
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-06 18:12:07 -06:00 |
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08129bfc00
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Merge branch 'develop' into collected-small-changes
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2022-12-05 12:40:28 -05:00 |
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31ca8fbbed
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Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
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2022-12-05 12:29:13 -05:00 |
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be17106ecf
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Merge branch 'develop' into collected-small-changes
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2022-12-05 07:02:13 -05:00 |
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0a7943f941
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-04 23:36:21 -06:00 |
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0c238d179d
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Merge pull request #3544 from robeme/electrode
Electrode package update
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2022-12-04 20:01:18 -05:00 |
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1cde202079
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test for coul/slater/long requires KSpace style ewald from KSPACE package
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2022-12-04 04:24:10 -05:00 |
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162f2f9384
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whitespace; versionadded tags
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2022-12-04 00:27:48 -06:00 |
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c0345845e8
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unit test for gather and scatter; char* to const char* in library.*
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2022-12-03 20:38:42 -06:00 |
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43dca96ca4
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Merge branch 'fortran-fix-external' of github.com:hammondkd/lammps into fortran-fix-external
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2022-12-02 00:02:10 -06:00 |
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b1664ce8ea
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replaced unit 0 with error_unit
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2022-12-02 00:00:57 -06:00 |
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4c9ca8761c
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-01 23:50:26 -06:00 |
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c2a0660112
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Bug fix and unit tests for fix external-related commands
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2022-12-01 23:49:17 -06:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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b9a70c3998
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update unit test
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2022-12-01 22:59:58 -05:00 |
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6365af8704
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Merge branch 'develop' into distributed-grids
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2022-12-01 10:38:55 -05:00 |
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