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92302d0f22
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Merge branch 'develop' into mar2023_gpu_misc
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2023-03-13 19:02:20 -04:00 |
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3815c0ef76
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modify fix STORE/PERATOM and callers to allow ghost comm
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2023-03-13 17:00:54 -06:00 |
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2d8936068e
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Merge pull request #3679 from ndtrung81/dielectric-bugfixes
Dielectric package doc update and bugfix
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2023-03-13 18:27:50 -04:00 |
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6bec23e7db
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Merge pull request #3668 from evoyiatzis/master
Implementation of analytical expressions for Born matrix
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2023-03-13 17:19:05 -04:00 |
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21293f1c08
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update links and hashes for new plumed2 releases
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2023-03-13 12:10:41 -04:00 |
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ac848c91e9
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add versionadded tag for fix mdi/qmmm
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2023-03-12 17:19:50 -04:00 |
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6cb45a5e0f
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update minimal MDI test/demo for current code
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2023-03-12 17:08:17 -04:00 |
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11d220e956
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update .gitignore
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2023-03-12 16:49:45 -04:00 |
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c34f398b5c
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spelling and formatting fixes and improved consistency. fix broken/missing links.
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2023-03-12 16:48:21 -04:00 |
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a6185fa0b2
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fixup whitespace
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2023-03-12 00:56:17 -05:00 |
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1887495434
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Merge branch 'develop' into fix-mdi-qmmm
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2023-03-12 00:53:40 -05:00 |
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a8c1359c54
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make energy handling consistent for variable field
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2023-03-11 18:56:29 -05:00 |
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251fac2c60
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add unit tests for fix efield/tip4p
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2023-03-11 18:43:46 -05:00 |
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91aae79fdc
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add docs for fix efield/tip4p
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2023-03-11 18:13:44 -05:00 |
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da9559d92c
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rewrite TIP4P molecule handling to process each force contribution only once
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2023-03-11 18:13:44 -05:00 |
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cf6f6829ae
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cosmetic
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2023-03-11 18:13:44 -05:00 |
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6b6f8087d3
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output potential energy with fix efield with equal style variables
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2023-03-11 18:13:44 -05:00 |
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37b7ba7cae
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all functionality of fix efield/tip4p present (untested)
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2023-03-11 18:13:44 -05:00 |
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2de3f4d261
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implementation for fix efield/tip4p for static field (untested)
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2023-03-11 18:13:43 -05:00 |
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b5804b320c
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update/improve/correct error messages in fix efield and make compatible with derived class
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2023-03-11 18:13:36 -05:00 |
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2a6515f765
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use consistent names in error messages
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2023-03-11 18:12:09 -05:00 |
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02854c1d5c
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add compute dipole/tip4p and compute dipole/tip4p/chunk
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2023-03-11 18:12:09 -05:00 |
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416df96c1b
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add extract support for TIP4P parameters to cutoff versions
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2023-03-11 18:12:09 -05:00 |
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7b07fe04c8
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Merge pull request #3663 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-03-10 22:24:56 -05:00 |
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2b6c2e07a4
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add -help flag and help message output. step version number. update docs.
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2023-03-10 21:26:40 -05:00 |
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80233f353f
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port UTF-8 to ASCII substitution to msi2lmp and apply to reading .frc files
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2023-03-10 20:56:55 -05:00 |
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2dad2586f1
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update help message
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2023-03-10 20:16:39 -05:00 |
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b75a8e5d31
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Merge branch 'develop' into collected-small-changes
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2023-03-10 19:10:44 -05:00 |
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d28c3cf674
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Merge pull request #3680 from akohlmey/cmake-fixup-linking
Address double linking issue with Kokkos libraries
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2023-03-10 19:07:55 -05:00 |
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233c55337c
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fix typo
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2023-03-10 12:35:17 -05:00 |
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e8871d990a
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clarify
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2023-03-10 09:16:00 -05:00 |
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882df6ad23
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typo
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2023-03-09 22:08:03 -05:00 |
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53056f47ed
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encode improper symmetries
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2023-03-09 22:04:08 -05:00 |
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b6756c0319
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update docs about using data files
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2023-03-09 13:00:59 -05:00 |
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d5f6c7e0be
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Implement born_matrix in pair_lj_cut_coul_cut.cpp
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2023-03-09 10:06:04 +02:00 |
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544a4e3d7f
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Include method declaration in pair_lj_cut_coul_cut.h
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2023-03-09 10:03:57 +02:00 |
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7da2f62bf6
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Implement born_matrix in pair_nm_cut_coul_cut.cpp
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2023-03-09 08:33:57 +02:00 |
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0088607bc7
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Include method declaration in pair_nm_cut_coul_cut.h
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2023-03-09 08:31:44 +02:00 |
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4b434c9a03
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remove ifdefs
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2023-03-08 18:40:29 -05:00 |
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189be4625e
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improve/correct error messages for fix efield
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2023-03-08 18:25:58 -05:00 |
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c3c99b701c
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correct underline
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2023-03-08 07:21:21 -05:00 |
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7e1a21ad6e
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Merge branch 'patch-1' of github.com:alanhsieh4444/lammps into collected-small-changes
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2023-03-08 07:19:55 -05:00 |
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c96ac858bf
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GPU Package: Adding JIT test for OpenCL prefetch support.
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2023-03-07 21:43:19 -08:00 |
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451f3f71b8
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Update molecule.rst
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2023-03-08 13:37:46 +08:00 |
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4220944ace
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cosmetic
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2023-03-08 00:25:08 -05:00 |
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fc8a048662
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add unit test
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2023-03-07 21:22:57 -05:00 |
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9a8b5ebae0
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use more unusual name for per-atom property
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2023-03-07 20:36:28 -05:00 |
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fd2cda66bb
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handle the case when the bond style is recreated after a restart
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2023-03-07 20:18:41 -05:00 |
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381d0445ed
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fix spelling issues
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2023-03-07 19:41:50 -05:00 |
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68ed9ec85e
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Merge branch 'develop' into collected-small-changes
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2023-03-07 19:39:26 -05:00 |
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