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00345ce8c3
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rename compute local/comp/atom to composition/atom
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2023-08-23 14:06:44 -04:00 |
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476446d93c
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add reference log outputs for ML-HDNNP and add input demoing use with hybrid
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2023-08-23 08:58:20 -04:00 |
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174825fe8c
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fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
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2023-08-23 07:21:16 -04:00 |
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2e79beb368
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signal that destructors may throw exceptions
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2023-08-23 03:37:54 -04:00 |
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aec1f46291
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initialize all class members
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2023-08-23 03:28:06 -04:00 |
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9999f775cc
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address CodeQL issue
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2023-08-23 03:03:19 -04:00 |
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351a9dd11f
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2023-08-23 03:02:29 -04:00 |
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c072719a44
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Merge pull request #3898 from stanmoore1/reax_kk_bug
Fix bug in Kokkos ReaxFF on GPUs when border comm is on host
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2023-08-22 18:57:43 -04:00 |
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17b78d86a6
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Merge pull request #3885 from bathmatt/pt_without_device
Made check incase PyTorch didn't define the device
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2023-08-22 17:38:54 -04:00 |
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dc5619667f
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Fix bug in Kokkos ReaxFF on GPUs when border comm is on host
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2023-08-22 11:26:12 -06:00 |
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20748b877e
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Merge pull request #3894 from akohlmey/remove-mpiio
Remove MPIIO package
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2023-08-21 11:02:28 -04:00 |
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603d7d28fd
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make constants and functions static so there are no namespace conflicts with multiple files including it
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2023-08-21 05:23:42 -04:00 |
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d230ae49c4
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update documentation for removal of MPIIO package
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2023-08-20 22:17:03 -04:00 |
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4de7694bbe
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add removed MPIIO dump styles to deprecated dump styles
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2023-08-20 22:03:34 -04:00 |
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a81412f015
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remove MPIIO sources and references to them. update Purge.list and build systems
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2023-08-20 21:51:33 -04:00 |
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80144c9970
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speed up SSAO with OpenMP multi-threading, if available
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2023-08-19 20:06:31 -04:00 |
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a86c0ed671
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suppress pointless warning by MSVC++ compilers
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2023-08-19 17:48:03 -04:00 |
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c1b5fe4e84
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reimplement lammps_commands_string() library function with C++ and support for heredocs
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2023-08-19 17:48:03 -04:00 |
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b904534ac2
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Merge pull request #3889 from akohlmey/image-anti-alias
Implement anti-aliasing for dump image (and dump movie)
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2023-08-18 15:52:01 -04:00 |
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283c928aac
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add note and images to showcase the effect of fsaa and ssao
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2023-08-18 14:08:43 -04:00 |
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7febd8c918
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Merge branch 'develop' into image-anti-alias
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2023-08-18 13:32:23 -04:00 |
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d35cd8625e
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Merge pull request #3890 from akohlmey/lammps-gui-improvements
More lammps gui improvements
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2023-08-18 11:37:19 -04:00 |
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2af8842877
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whitespace
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2023-08-18 06:40:51 -04:00 |
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0624aa56b9
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remove unused file
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2023-08-18 01:50:13 -04:00 |
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422b989c1c
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may only set bond diameter, if there are actual bonds in the system allowed
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2023-08-17 22:33:12 -04:00 |
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5528cefe0f
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move fsaa keyword next to ssao and away from dump_modify
we don't need to reallocate the buffers this way
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2023-08-17 19:57:46 -04:00 |
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988b121a96
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silence compiler warnings
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2023-08-17 16:55:57 -04:00 |
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f4fe28d8d0
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change PNG compression from best compression to best speed
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2023-08-17 16:42:22 -04:00 |
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aedda9513e
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document cost of FSAA
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2023-08-17 13:11:41 -04:00 |
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a0414f2fc9
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update TODO list
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2023-08-17 05:38:51 -04:00 |
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6e2a65c4c5
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update docs for LAMMPS GUI
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2023-08-17 05:26:48 -04:00 |
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4ec5b5776c
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fix permissions
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2023-08-17 02:25:13 -04:00 |
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b7126f523c
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use counter so that widgets are properly assigned to their grid slots
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2023-08-17 02:23:00 -04:00 |
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18aa897430
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fix whitespace and include missing icon
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2023-08-17 01:38:34 -04:00 |
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b2a8bc07a0
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add option to toggle between VDW style representation and licorice style
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2023-08-17 01:20:07 -04:00 |
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23f9615ef2
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color by element when units setting allows it
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2023-08-17 00:41:30 -04:00 |
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37b0ba1d51
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import periodic table functions from VMD/molfile plugin
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2023-08-17 00:40:00 -04:00 |
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3ac856cc92
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add extract_global() and extract_atom()
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2023-08-17 00:39:10 -04:00 |
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43347b87ce
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also recognize integer ranges with : or * as integer
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2023-08-17 00:38:46 -04:00 |
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f91dc3e68a
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implement anti-aliasing for dump image (and dump movie)
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2023-08-16 20:24:57 -04:00 |
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4628199041
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update todo
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2023-08-16 19:10:14 -04:00 |
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2c8a3d87a0
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must stop running LAMMPS simulation before we can close the lammps object
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2023-08-16 13:06:09 -04:00 |
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ebbce58da6
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fix typo
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2023-08-16 12:07:43 -04:00 |
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561f682afd
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support setting image dimensions, have render activity indicator
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2023-08-16 08:48:31 -04:00 |
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44f725f61f
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add tooltips, add run/stop/image buttons to status bar, replace run/stop icons
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2023-08-16 07:11:07 -04:00 |
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7c9eda658f
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fix typo
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2023-08-16 03:38:05 -04:00 |
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06e2d5d306
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Merge pull request #3883 from akohlmey/lammps-gui-improvements
LAMMPS GUI improvements
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2023-08-16 02:17:57 -04:00 |
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cd4642dfb4
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Merge pull request #3887 from lammps/compute-prop-grid-proc
Add proc option to compute property/grid
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2023-08-15 23:49:33 -04:00 |
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b57f6d9b30
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dynamic loaded library crashes currently on macOS
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2023-08-15 23:44:14 -04:00 |
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a7f84ef645
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Merge pull request #3888 from lammps/example-asphere-tri
Changes to make example script in ASPHERE/tri run smoothly
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2023-08-15 23:25:04 -04:00 |
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