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bcfbea9903
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throw error for illegal replication values
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2023-11-15 08:03:15 -05:00 |
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443f0666b7
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refactor some more temperature/pressure/pe compute lookups
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2023-11-12 16:12:16 -05:00 |
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3390a11312
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improve error detection and messages
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2023-11-12 10:04:04 -05:00 |
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be6fcaa77f
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modernize
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2023-11-12 04:58:24 -05:00 |
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e6524b59fa
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only check significant chunk of the words
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2023-11-12 04:43:17 -05:00 |
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be02ef3a53
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fix broken link
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2023-11-12 04:43:17 -05:00 |
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781eadc9c3
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Merge pull request #3950 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-11-11 02:06:54 -05:00 |
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beea2a6ee1
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Merge branch 'develop' into collected-small-fixes
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2023-11-10 10:57:08 -05:00 |
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23ae4a34b3
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Merge pull request #3958 from jrgissing/fix_deposit-var-keyword
Fix deposit var keyword
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2023-11-10 10:56:21 -05:00 |
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41a3115801
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Merge pull request #3966 from yury-lysogorskiy/patch-2
[BUGFIX] Update pair_pace_extrapolation.cpp
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2023-11-10 10:49:40 -05:00 |
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6dca6471a3
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Merge pull request #3968 from rbberger/fix_wrong_argv_bugs
Bugfix: Correctly build argv with nullptr at the end
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2023-11-10 10:48:18 -05:00 |
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eff65ad3f3
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bugfix: correctly build argv when using Python interface
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2023-11-09 20:29:14 -07:00 |
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053a904d08
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bugfix: make copy of exename
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2023-11-08 09:18:58 -07:00 |
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46768d0ff3
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Correctly build argv with nullptr at the end
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2023-11-08 09:18:58 -07:00 |
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6fef7871e8
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Update pair_pace_extrapolation.cpp
BUGFIX: pair_pace_extrapolation: setup flag aceimpl->ace->compute_projections = true before computing extrapolation grade
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2023-11-07 16:46:47 +01:00 |
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17640f54d2
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reset warnflag for each run
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2023-11-04 17:53:19 -04:00 |
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3d3b07f0d4
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consolidate nb3b pair style docs
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2023-11-03 22:39:42 -04:00 |
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9b88ba595d
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reduce timestep to get correct runs and no crashes. update logs.
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2023-11-03 16:52:35 -04:00 |
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0fbe388cbd
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undo "boxgeom" changes
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2023-11-03 16:40:18 -04:00 |
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a0f7612f13
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encode system box geometry into a class member
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2023-11-03 03:25:08 -04:00 |
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f288efe823
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Merge branch 'collected-small-fixes' of https://github.com/akohlmey/lammps into collected-small-fixes
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2023-11-02 17:45:31 -04:00 |
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6102c2a460
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Forces are not modified
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2023-11-02 13:10:27 -06:00 |
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8c3cda0aea
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Fix bug in fix_dt_reset_kokkos
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2023-11-02 13:05:18 -06:00 |
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925d006d19
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join wrapped strings
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2023-11-02 13:43:37 -04:00 |
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e655cda066
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Merge pull request #3828 from vladgl/kk-ompi-rocm
Dynamic check for CUDA and ROCm-aware OpenMPI support in KOKKOS package
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2023-11-01 18:10:59 -04:00 |
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bee1b66365
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Merge branch 'develop' into collected-small-fixes
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2023-11-01 17:57:56 -04:00 |
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45582fee07
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Merge pull request #3960 from akohlmey/nb3b-screened
New pair_style nb3b/screened
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2023-11-01 14:57:00 -04:00 |
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da597880a5
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add code to avoid deadlock
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2023-11-01 05:11:43 -04:00 |
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7fbde12e6a
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Merge branch 'develop' into collected-small-fixes
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2023-11-01 05:01:03 -04:00 |
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b8a0622be1
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Merge pull request #3964 from lammps/compute-cluster-atom-bugfix
Fix bug with compute cluster/atom and aggregate/atom when used with fix deform
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2023-11-01 04:59:15 -04:00 |
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74efe0a00c
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add comm of ghost atom coords to compute cluster/atom and aggregate/atom
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2023-10-31 16:02:49 -06:00 |
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4f3162888b
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remove debug code
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2023-10-31 12:55:49 -04:00 |
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ac527e3d3f
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store invrho instead of rho
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2023-10-31 10:07:53 -04:00 |
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a4064e5202
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update code owners for new pair style
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2023-10-31 09:37:38 -04:00 |
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41fb0a5700
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make README consistent with potential file and implementation
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2023-10-31 09:34:32 -04:00 |
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e04dfc55bd
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replace UTF-8 characters with their ASCII counterparts
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2023-10-30 23:24:54 -04:00 |
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14f8d99894
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update ReaxFF force field info and remove references to reax and reax/c pair styles
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2023-10-30 23:21:46 -04:00 |
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5674786acd
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add feature to comment out and uncomment lines and selections from context menu
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2023-10-30 15:25:06 -04:00 |
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afa149ba1a
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2023-10-30 12:25:18 -04:00 |
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6056941688
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add pair_style nb3b/screened by Federica Lodesani
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2023-10-30 11:28:45 -04:00 |
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2e1ee3ff7a
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Merge branch 'lammps:develop' into fix_deposit-var-keyword
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2023-10-30 10:57:50 -04:00 |
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f0a15036cd
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Merge pull request #3957 from jrgissing/record_particle_insertions
Record particle insertions
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2023-10-30 10:07:52 -04:00 |
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f3a7ec8c55
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copy/paste issues
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2023-10-29 16:19:11 -04:00 |
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d4ee6f476c
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var/set docs for fix_deposit
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2023-10-29 16:13:12 -04:00 |
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549ea506d4
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add var keyword to fix_deposit
borrowed from create_atoms
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2023-10-29 15:46:55 -04:00 |
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c5c816e360
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Add another check
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2023-10-28 20:14:53 -06:00 |
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56d2a791af
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whitespace
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2023-10-28 14:01:39 -04:00 |
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902c43e8c6
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formatting
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2023-10-28 13:45:55 -04:00 |
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db91f9413d
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docs
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2023-10-28 13:41:42 -04:00 |
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c5463e13f1
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output ninserted for fixes: deposit+pour
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2023-10-28 13:22:10 -04:00 |
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