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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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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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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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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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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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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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a346d7c6ca
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truncate coefficient output to 8 digits precision that are reproducible
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2022-12-01 01:12:26 -05:00 |
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9523163300
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update unittest
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2022-12-01 00:53:05 -05:00 |
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e1d31a5633
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Merge branch 'develop' into pod-updates
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2022-11-30 13:47:40 -05:00 |
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e5b1b29912
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Merge branch 'develop' into pod-updates
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2022-11-30 13:25:32 -05:00 |
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a3f1c25537
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Merge branch 'develop' into merge-develop
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2022-11-28 09:16:50 +01:00 |
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b2cbfee47e
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add unit test for ML-POD package pair style mlpod
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2022-11-28 01:10:46 -05:00 |
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86f7023a7a
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skip per-atom energy check for pair style mlpod
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2022-11-28 01:08:59 -05:00 |
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4adf3708d4
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add strip_style_suffix utility function
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2022-11-24 11:50:21 -05:00 |
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4ba604fd37
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Merge branch 'collected-small-changes' into reset-command
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2022-11-23 13:38:40 -05:00 |
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b2f680e4bc
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update unit tests for pair style bugfixes
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2022-11-23 12:26:11 -05:00 |
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a098b16030
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expand valid range of bond/angle style gaussian. update docs and tests.
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2022-11-21 22:28:44 -05:00 |
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2b9d5c6c9a
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rename reset metacommands to use reset_atoms
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2022-11-21 17:20:29 -05:00 |
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045afe00d8
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add tests for read_data add, and read_data with fix property/atom
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2022-11-19 21:19:20 -05:00 |
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1cb927294f
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use group that is not "all"
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2022-11-18 04:51:56 -05:00 |
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22c2cf5c3e
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update existing tests. add new tests for reset image_flags
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2022-11-18 04:42:13 -05:00 |
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15bf4a281d
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documentation corrections
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2022-11-17 11:48:13 -05:00 |
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096a70363b
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allow to check if Kokkos is active and retrieve number of threads and gpus
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2022-11-17 11:31:34 -05:00 |
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d4bd0a74a7
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change "inline" keyword to "here" for consistency with the other uses
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2022-11-11 22:05:35 -05:00 |
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34a5093229
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refactor handling of the python source command. document it and more limits.
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2022-11-10 16:03:06 -05:00 |
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4392b9c8cb
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store LAMMPS version of restart, if initialized from restart file
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2022-11-10 02:24:50 -05:00 |
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64c9f7ffed
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Merge branch 'develop' into electrode
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2022-11-08 09:46:56 +01:00 |
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d39d272b28
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-11-02 10:52:20 -04:00 |
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1db5c4b89b
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silence compiler warnings
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2022-11-02 06:17:07 -04:00 |
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edaefd4870
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Merge branch 'develop' into collected-small-changes
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2022-11-01 12:16:05 -04:00 |
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a001707b22
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Merge pull request #3503 from akohlmey/refactor-pair-only
Refactor handling of pair/only flag for GPU and KOKKOS
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2022-11-01 12:14:59 -04:00 |
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05aca2bced
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Merge pull request #3507 from hammondkd/thermo_mod_range
Support thermo_modify format column index ranges
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2022-11-01 05:46:04 -04:00 |
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d3d83b45cb
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adjust floating point error thresholds
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2022-10-31 22:46:45 -04:00 |
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b12c3b3587
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must compare C vs. Fortran strings with trailing whitespace removed
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2022-10-31 22:46:19 -04:00 |
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3dcf5d70a8
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must compare C vs. Fortran strings with trailing whitespace removed
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2022-10-31 21:56:38 -04:00 |
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131522f241
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silence some more compiler warnings
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2022-10-31 18:02:58 -04:00 |
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135c6f24ad
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Merge branch 'develop' into fortran-expansion
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2022-10-31 17:57:33 -04:00 |
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27a93f12d5
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simplify and make test more specific
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2022-10-31 15:00:37 -04:00 |
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23c22b4f4f
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silence compiler warnings
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2022-10-31 13:06:03 -04:00 |
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c214a81526
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increase portability and standard conformance
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2022-10-31 13:05:53 -04:00 |
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4c0b415487
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Implied shape arrays for constants are not allowed in Fortran 2008 and later
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2022-10-31 12:05:16 -04:00 |
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87590ad339
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Merge branch 'lammps:develop' into fortran-expansion
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2022-10-30 15:30:59 -05:00 |
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c157b2dea2
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add tests whether simple examples for coupling to the LAMMPS library can run
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2022-10-29 03:46:52 -04:00 |
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