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cc2106397a
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fix ids once bug in compute chunk/atom
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2023-03-22 10:18:50 -06:00 |
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c9b383d3f0
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grammar
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2023-03-16 22:18:35 -04:00 |
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4e221803b0
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Merge branch 'develop' into collected-small-changes
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2023-03-16 20:53:04 -04:00 |
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7c0fdbe2d9
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Merge pull request #3512 from jtclemm/gran-temp
Refactoring the GRANULAR package
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2023-03-16 20:47:40 -04:00 |
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ea20c934ea
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print warning when using fix efield with a TIP4P pair style
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2023-03-16 18:33:23 -04:00 |
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bf94448843
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simplify and avoid segfault without pair style
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2023-03-16 18:32:54 -04:00 |
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5e6004961d
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Merge branch 'develop' into collected-small-changes
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2023-03-16 18:00:36 -04:00 |
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224b1369a1
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Merge pull request #3685 from akohlmey/more-tip4p-support
Add TIP4P versions for compute dipole, compute dipole/chunk and fix efield
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2023-03-16 17:59:58 -04:00 |
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f1539d0ef5
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silence compiler warnings
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2023-03-16 17:53:58 -04:00 |
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b41d826e0a
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Merge branch 'develop' into gran-temp
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2023-03-16 17:44:36 -04:00 |
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feb1b9e029
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fix whitespace
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2023-03-16 12:55:30 -04:00 |
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180ed2553c
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Merge branch 'develop' into collected-small-changes
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2023-03-16 12:54:48 -04:00 |
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6069e8cb14
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Merge pull request #3684 from jrgissing/encode_improper_symmetries
Encode improper symmetries
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2023-03-16 12:33:15 -04:00 |
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d71a78449a
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fix two bugs in the ndx2group command
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2023-03-16 12:29:51 -04:00 |
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a8c27a2275
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clarify symmatoms convention
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2023-03-15 23:55:13 -04:00 |
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0bf0fd98cc
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explicitly specify central atom
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2023-03-15 21:29:14 -04:00 |
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56f4aaff47
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explicitly specify central atom
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2023-03-15 21:28:05 -04:00 |
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fa9062a87e
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make Force::special_lj and Force::special_coul accessible through the library interface
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2023-03-15 18:39:32 -04:00 |
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88c8781396
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silence compiler warnings
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2023-03-14 10:17:20 -04:00 |
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d2faf86214
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Merge branch 'develop' into bond-harmonic-restrain
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2023-03-14 00:41:28 -04:00 |
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17f39d9d2c
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rename fix STORE/PERATOM to STORE/ATOM
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2023-03-13 22:33:47 -04:00 |
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ef67f790a2
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whitespace
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2023-03-13 19:43:44 -04:00 |
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3ba37fc954
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Merge branch 'develop' into bond-harmonic-restrain
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2023-03-13 19:43:16 -04:00 |
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c369c0252f
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fix issues with changes in fix STORE/PERATOM
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2023-03-13 19:43:08 -04:00 |
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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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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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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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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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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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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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