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90b455bbac
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small LAMMPS-GUI flatpak build updates
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2024-12-14 08:39:47 -05:00 |
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c0ab7e9a9e
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Fix more issues
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2024-12-13 15:53:57 -05:00 |
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845e2f8954
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Fix another issue with gjf flag
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2024-12-12 22:30:38 -05:00 |
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3e56d6945b
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Fix more GPU data movement issues with fix langevin/kk and gjf option
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2024-12-12 22:30:27 -05:00 |
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74f05273e7
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backport KOKKOS bugfixes from PR #4399
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2024-12-10 09:04:17 -05:00 |
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e8b9611bd6
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Removing extra x-lambda conversion
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2024-12-10 08:27:29 -05:00 |
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d65af29020
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Marked multitype's default constructor as noexcept, b/c it is
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2024-12-10 08:24:23 -05:00 |
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a38fce9b2c
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avoid uninitialized data access
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2024-12-06 15:32:05 -05:00 |
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f254201397
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modified dump_image.cpp, line 1100, fixed an indexing bug causing rendering error
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2024-11-20 11:51:58 -05:00 |
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89e442dac1
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Merge branch 'maintenance' of https://github.com/lammps/lammps into maintenance
# Conflicts:
# src/MANYBODY/pair_sw_angle_table.cpp
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2024-11-14 08:26:50 -05:00 |
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4693cc88fa
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avoid crashes with 180 degree angles
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2024-11-14 08:25:59 -05:00 |
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2b2ea9aaa2
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avoid crashes with 180 degree angles
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2024-11-14 08:00:16 -05:00 |
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a3cd14bb82
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fixed a bug with three_ilist when used with pair hybrid
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2024-11-12 17:32:02 -05:00 |
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c752de6621
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avoid memory leak
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2024-11-12 15:05:18 -05:00 |
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d781541f5f
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Fix another (already existing) bug when a proc has no atoms
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2024-11-12 15:01:43 -05:00 |
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89cfeafbc7
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Fix bug when a proc has no atoms/neighbors (existing issue)
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2024-11-12 15:01:31 -05:00 |
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7377d6cc20
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enable deprecated APIs for HDF5
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2024-11-12 00:21:49 -05:00 |
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85e497a97d
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correct error message
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2024-11-11 19:20:42 -05:00 |
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30fabc5a28
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add LAPACK functions for matrix inversion via Cholesky decomposition
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2024-11-09 05:32:03 -05:00 |
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b8466e5caf
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update linalg for ML-QUIP
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2024-11-09 05:11:22 -05:00 |
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3ccd6fa483
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do not free a NULL communicator
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2024-11-08 20:56:52 -05:00 |
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fec7422781
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synchronize neb/spin with bugfixes for neb
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2024-11-08 20:56:28 -05:00 |
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f710205874
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apply clang-format, fix other minor formatting issues, use error->one()
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2024-10-23 12:32:49 -04:00 |
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1ecf754b2d
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contributions from bonded interactions is broken when running in parallel
see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
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2024-10-23 12:32:42 -04:00 |
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b54a487266
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small cleanup and modernization
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2024-10-22 10:39:27 -04:00 |
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f4e4bc93c9
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step version number for LAMMPS-GUI
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2024-10-14 09:52:49 -04:00 |
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d3a717c030
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move cursor to end of log buffer before inserting new text
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2024-10-14 09:50:13 -04:00 |
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3ddcc0ca51
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remove empirical filter to remove outliers from corrupted data
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2024-10-13 22:53:15 -04:00 |
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5dc7ea9663
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change tutorial download URL to tutorial website
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2024-10-13 21:57:43 -04:00 |
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6f71fb6d2f
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avoid segfault in msm/dielectric
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2024-10-10 05:37:22 -04:00 |
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884961f267
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Must use alias instead of shallow copy for Kokkos hash
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2024-10-07 11:09:14 -06:00 |
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698285904d
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backport bugfix from PR #4296
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2024-10-05 23:16:37 -04:00 |
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df4eb09e6f
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add missing declaration
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2024-10-04 19:30:45 -04:00 |
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2aa1ed6923
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Backport KOKKOS bugfixes from PR #4346
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2024-10-04 18:04:29 -04:00 |
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9e622e767a
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flag branch as maintenance version again
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2024-10-01 08:51:50 -04:00 |
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e410a2816a
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Merge branch 'stable' into maintenance
stable_29Aug2024_update1
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2024-10-01 08:35:18 -04:00 |
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f489ff1699
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flag as update 1 version
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2024-10-01 08:34:24 -04:00 |
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ec839d494c
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Merge pull request #4327 from lammps/maintenance
First Set of Collected Bug Fixes and Maintenance Updates for 29 August 2024 Stable Release
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2024-10-01 08:09:12 -04:00 |
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346d1de4dd
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backport refactoring and bugfixes from PR #4190
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2024-09-30 17:24:28 -04:00 |
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29819b29ae
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fix cut-n-paste error
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2024-09-27 19:55:16 -04:00 |
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076c711dba
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Backport MS-MEAM bugfix from upstream for L12 lattice
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2024-09-27 14:59:34 -04:00 |
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c4a822a4cf
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fix typo
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2024-09-26 22:14:53 -04:00 |
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84b2b1c231
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backport fix wall/gran bugfix by @jtclemm from PR #4339
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2024-09-26 21:42:21 -04:00 |
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4c47ff284c
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backport fixes to fix pour from PR #4339 be @jtclemm
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2024-09-26 20:17:27 -04:00 |
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503d7230a6
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update and correct description of running LAMMPS on Windows
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2024-09-25 12:31:09 -04:00 |
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e46d511885
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fix cut-n-paste bug
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2024-09-24 10:57:00 -04:00 |
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7c6ec1409f
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Fix deadlock by always deallocating views of views in serial
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2024-09-23 21:37:10 -04:00 |
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dcfdbef0a0
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improve error message and labelmap detection
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2024-09-21 22:20:37 -04:00 |
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6b02db9e21
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support typelabels for parsing xyz file with non-numeric types
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2024-09-21 15:56:36 -04:00 |
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001c1cd938
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relax epsilon or mark unstable based on test results on non-x86 architectures
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2024-09-16 00:36:36 -04:00 |
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