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c61aaa81d2
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add support to run LAMMPS on the file instead of the edit buffer
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2023-08-25 15:12:48 -04:00 |
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f94d00d435
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step version number
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2023-08-25 15:11:59 -04:00 |
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149a820510
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sync prototype with library.h
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2023-08-25 15:11:46 -04:00 |
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541a5be1dd
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update more frequently
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2023-08-25 06:08:18 -04:00 |
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8a7c1f3d0d
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add support for add a highlight for the currently active input line to the line number display
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2023-08-24 21:25:57 -04:00 |
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3a7efdfb8c
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implement setFont() method that sets the font for the entire editor window
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2023-08-24 21:25:14 -04:00 |
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c7a0e5f0e1
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use line splitting method that keeps empty lines and set line numbers
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2023-08-24 21:23:35 -04:00 |
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48de679a58
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add support for accessing line number from cached thermo data
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2023-08-24 21:22:51 -04:00 |
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23bc3abe18
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add option to cache the current line number of the input file or buffer
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2023-08-24 21:20:49 -04:00 |
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dc3c8da52b
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Merge pull request #3900 from dsbolin/fix_srd_bugfixes
Bug fixes for fix srd
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2023-08-24 11:52:46 -04:00 |
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afc4e1d476
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Merge pull request #3893 from akohlmey/lammps-gui-fixes
Some more lammps-gui fixes and updates
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2023-08-24 11:04:52 -04:00 |
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f7656101a2
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Merge pull request #3892 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-08-23 21:19:37 -04:00 |
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949f93b588
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clarify the documentation for the extract_atom numpy wrapper
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2023-08-23 20:02:23 -04:00 |
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df1e2a64d2
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the MESONT package depends on the MOLECULE package since the last upgrade
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2023-08-23 19:03:34 -04:00 |
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70dab54e79
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A few bug fixes for fix srd
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2023-08-23 13:03:51 -06:00 |
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c417288df9
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add missing :doc:
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2023-08-23 14:14:26 -04:00 |
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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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eaedc60396
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more fixes for file and pathnames with blanks
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2023-08-21 15:55:47 -04:00 |
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532e365331
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enable/disable VDW mode pushbutton depending on whether valid element info is present
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2023-08-21 13:24:12 -04:00 |
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1d749594cb
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avoid write_dump image failing when not all elements can be recognized
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2023-08-21 12:26:08 -04:00 |
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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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3192b11cb8
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fix write_dump command string so it can handle paths with blanks
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2023-08-21 09:06:19 -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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46f28e1fb8
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workaround for imageviewer GUI glitch on macOS
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2023-08-20 19:11:11 -04:00 |
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e50d950a86
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fix copy-n-paste bug
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2023-08-20 00:24:11 -04:00 |
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a94c45eb0c
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speed up SSAO with OpenMP multi-threading, if available
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2023-08-20 00:11:33 -04:00 |
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93f011ad7c
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make vdwfactor consistent and speed up rendering for VDW mode by skipping bonds
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2023-08-20 00:10:42 -04:00 |
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b592542a5b
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use more consistent way to update checkboxes and labels by assigning names
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2023-08-20 00:01:42 -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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89fc0ad68a
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correctly extract local file name from dropped URI
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2023-08-19 17:46:41 -04:00 |
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fb0712b66f
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consistently use bool for echo and cite flags
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2023-08-19 13:38:53 -04:00 |
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a4390529ab
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automatically copy "About LAMMPS" dialog text to clipboard
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2023-08-19 09:28:11 -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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