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f413d395a5
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add support for method=PIMD; add q_step function
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2023-11-10 00:20:51 -05:00 |
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e6d3148533
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add method=pimd support for Langevin thermostat
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2023-11-09 23:34:01 -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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ef2b3a7d70
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remove accidentally committed file
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2023-10-28 05:25:05 -04:00 |
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d35c271677
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limit the maximum number of iterations so the LAMMPS simulation will not stall
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2023-10-27 19:10:55 -04:00 |
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6c3206f2f6
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Tweaks
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2023-10-27 15:41:21 -06:00 |
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588be47b18
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remove dead code
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2023-10-27 17:02:21 -04:00 |
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e7fc2923a5
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whitespace
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2023-10-27 14:59:51 -06:00 |
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36690a861d
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correct and simplify
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2023-10-27 16:33:24 -04:00 |
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784ae460a1
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only offer completion in context menu, if there is something to complete
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2023-10-27 13:18:19 -04:00 |
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0ab6870402
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Need to include MPI header
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2023-10-27 10:31:24 -06:00 |
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16dd61ca5f
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Remove redundant compile-time checks
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2023-10-27 09:48:26 -06:00 |
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