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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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d49840e8d5
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rename doc file for all electrode fixes to fix_electrode.rst
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2022-12-04 16:10:02 -05:00 |
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a96d4101ea
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small doc updates, add version tags, rewrap paragraphs
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2022-12-04 16:07:32 -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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f381a78c46
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Added missing "call to" in Fortran docs
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2022-12-03 21:52:30 -06:00 |
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411f9b450f
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documented two overlooked functions; added NULL check to neighlist_element_neighbors
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2022-12-03 21:39:14 -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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2f321576c5
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Added documentation for scatter and gather; updated other docs
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2022-12-03 16:03:29 -06:00 |
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71f086e159
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implemented scatter, gather, and friends; wrote and updated documentation
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2022-12-02 17:19:42 -06:00 |
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792635d1a9
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address spelling issues
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2022-12-02 10:42:40 -05:00 |
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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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713c7d3508
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Cleaned up documentation
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2022-12-01 16:49:18 -06:00 |
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8951aceecb
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add madelung logs
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2022-12-01 16:35:57 +10:00 |
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ad68eb8a59
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add piston logs
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2022-12-01 16:35:00 +10:00 |
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a87aff7b87
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Fixed bug and wrote unit tests for fix_external_array functions
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2022-11-30 22:48:29 -06:00 |
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793987e0c3
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replace planar logs
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2022-12-01 11:48:26 +10:00 |
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a733e4ddf9
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replace au-aq logs
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2022-12-01 11:46:51 +10:00 |
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c7300f47b1
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replace logs for graph-il
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2022-12-01 11:17:49 +10:00 |
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e76e864152
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Merge pull request #3539 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-11-30 13:45:05 -05:00 |
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72140e2608
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Merge branch 'develop' into collected-small-changes
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2022-11-30 08:52:13 -05:00 |
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c11eabddc0
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error out when a bond/angle/dihedral/improper substyle is not used
this implements the same behavior as for pair style hybrid
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2022-11-30 08:09:51 -05:00 |
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5f3b719a7d
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improve error messages
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2022-11-30 08:09:12 -05:00 |
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80e6575784
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avoid segfault, if repscale array is not allocated
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2022-11-30 08:08:32 -05:00 |
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8579b117af
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Implemented remaining fix_external functions and documentation
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2022-11-29 23:23:14 -06:00 |
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aecd3841be
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Initial implementation of fix_external_get_force
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2022-11-29 18:28:52 -06:00 |
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9b7b45bdea
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update lib/linalg README
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2022-11-29 17:27:07 -05:00 |
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63b2d2eec7
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Merge pull request #3530 from akohlmey/reset-command
Add reset_atoms meta-command and reset_atoms image command
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2022-11-29 17:17:20 -05:00 |
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c674f0864d
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Added lammps_fix_external_get_force to C library utility doc page
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2022-11-29 15:56:26 -06:00 |
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df5b97d6fe
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-11-29 15:43:40 -06:00 |
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5f9956405a
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Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
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2022-11-29 15:37:15 -06:00 |
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a3e0cfa8f7
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Merge pull request #3541 from stanmoore1/kk_reax_tag
Fix bug in Kokkos ReaxFF, Tersoff, and Fix Neigh History on GPUs
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2022-11-29 14:56:00 -05:00 |
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b53964a5ac
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print aligned column headers for NEB output
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2022-11-29 14:48:13 -05:00 |
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4b4f8507ea
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update code owners file for ML-POD package
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2022-11-29 13:20:33 -05:00 |
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3ac4202de2
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Fix GPU tag issues in other Kokkos styles
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2022-11-29 10:25:43 -07:00 |
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2cfcb16e31
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update python to version to 3.11 and disable png/jpeg for now
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2022-11-29 11:55:04 -05:00 |
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1e408416d2
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Fix bug in Kokkos ReaxFF on GPUs
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2022-11-29 09:21:15 -07:00 |
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748ba7f6f5
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fix broken link and clarify
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2022-11-28 15:53:31 -05:00 |
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e84a80e58c
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Update Developer_code_design.rst
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2022-11-28 13:42:11 -07:00 |
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e95551a16c
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update python to version to 3.11 and disable png/jpeg for now
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2022-11-28 14:34:27 -05:00 |
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d5da179afc
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correct docs for compute pair/local dx/dy/dz to reflect the code behavior
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2022-11-28 14:12:30 -05:00 |
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9b00d455b3
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whitespace
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2022-11-28 14:05:03 -05:00 |
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9ba759bdd7
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fix sphinx formatting issue
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2022-11-28 14:00:26 -05:00 |
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e2fa4a978b
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reformat changes
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2022-11-28 10:44:19 -07:00 |
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cf0ff1614e
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merged 3 doc pages for reset_atoms command
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2022-11-28 10:32:53 -07:00 |
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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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45c2d1f45d
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fix typo and improve wording
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2022-11-27 23:41:10 -05:00 |
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