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765701b924
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-05-30 01:15:48 -04:00 |
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f12d1d3c5b
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we only need the MPI C library support for loading liblammps.so dynamically
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2025-05-29 05:34:51 -04:00 |
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747ed4244f
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documentation updates based on review
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2025-05-28 13:04:27 +02:00 |
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d59f7d3381
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Merge branch 'develop' into fix-gauss
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2025-05-27 10:34:07 -04:00 |
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6ea16aead1
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we only need the MPI C library support for loading liblammps.so dynamically
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2025-05-26 17:56:26 -04:00 |
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e9dc43c2da
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move and rename example folder for fix neighbor/swap. update inputs. add logs.
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2025-05-22 14:27:37 -04:00 |
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d70409181c
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Examples for accelerated diffusion using KMC-MD method
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2025-05-22 14:27:23 -04:00 |
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19cfd08eb8
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correctly enable GPU package and make fix imd wait in background for bucky+cnt example
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2025-05-15 08:15:01 -04:00 |
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c1e9adbd80
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Merge pull request #4574 from talinke/develop
New Fix for GJF Langevin Dynamics
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2025-05-06 13:24:06 -04:00 |
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a1cd18e4cf
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Merge pull request #4522 from willzunker/mdr-dev
MDR contact model updates: radius update and damping
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2025-05-05 20:07:36 -04:00 |
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edb060ccf5
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Add examples and expected output for ave/moments
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2025-05-02 01:20:37 +02:00 |
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332006923d
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Name change: langevin/gjf to gjf
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2025-04-29 12:00:06 -07:00 |
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b5f3660101
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Merge branch 'lammps:develop' into develop
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2025-04-28 13:16:24 -07:00 |
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11f6b3483b
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Updated documentation, updated log files
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2025-04-28 13:02:47 -07:00 |
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4897fbb210
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Merge branch 'develop' into collected-small-fixes
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2025-04-26 00:50:58 -04:00 |
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d406289a7a
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propagate changes from library.cpp/library.h to swig and plugin interface
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2025-04-25 17:04:32 -04:00 |
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648cd3f0c6
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Temperature bias capability
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2025-04-22 17:43:21 -07:00 |
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49d5e02c11
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Variable name change, fixing some spacing/typos
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2025-04-15 17:34:46 -06:00 |
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0c29a0a0c9
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changed damp_type to be a mdr damping coefficent
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2025-04-15 13:55:38 -04:00 |
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e4c3b0c05e
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New example and log files
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2025-04-14 11:33:02 -07:00 |
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09d3ac0a1b
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Updated GJ-VII, GJ-VIII
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2025-04-11 20:07:25 -07:00 |
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7a40e78c7a
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Merge conflict
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2025-04-11 11:21:56 -06:00 |
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f786707699
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Cleaning up granular restitution example
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2025-04-11 11:14:34 -06:00 |
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43a7b14b7c
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New example structure
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2025-04-10 12:01:02 -07:00 |
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585565edb9
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corrected initialization of damp_type, error checks, doc changes, example script updates
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2025-04-08 20:33:28 -04:00 |
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7643c901eb
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cleaned mdr damping and updated velocity damping for mdr use
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2025-04-07 22:57:29 -04:00 |
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ea76dc99e9
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Adding damp coeff back in
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2025-04-04 15:20:55 -06:00 |
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30bbbafd9d
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Cleaning up MDR files
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2025-04-04 09:57:43 -06:00 |
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384d7f446b
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updated damping in mdr example sims
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2025-04-03 11:56:16 -04:00 |
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cb8550465e
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Merge pull request #4507 from navlalli/qeqr
Add fix qeq/rel/reaxff
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2025-04-02 13:19:55 -04:00 |
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935e323d08
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Merge branch 'develop' into bond/react-molmap_option
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2025-03-30 23:27:50 -04:00 |
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367dd4635b
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Merge remote-tracking branch 'github/develop' into qeqr
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2025-03-29 18:41:36 -04:00 |
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d515af2e2b
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Merge branch 'develop' into library-handle-argument-errors
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2025-03-26 05:13:10 -04:00 |
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5a62d0a129
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correct data in data file and pair_coeff changes are no longer needed
also re-create reference log files
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2025-03-25 03:01:38 -04:00 |
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d830412228
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added boolean
the read_data is not reading slater boolean of pair_coeff
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2025-03-24 16:04:40 +01:00 |
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e0322b96ec
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sync new library interface function across all interfaced derived packages
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2025-03-24 04:33:27 -04:00 |
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e11245d0fd
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Add examples for fix qeqr/reaxff
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2025-03-20 10:42:12 +00:00 |
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07c0c435ef
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Merge branch 'develop' into remove-smallsmall
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2025-03-15 02:11:02 -04:00 |
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3aba21f6e2
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Merge pull request #4481 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2025-03-14 18:10:14 -04:00 |
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557d279774
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remove references to SMALLSMALL from examples
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2025-03-14 16:31:09 -04:00 |
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03f71259c1
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Merge pull request #4494 from lammps/example-input-fixes
fixed issues with several input scripts, added reference log files
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2025-03-13 14:34:44 -04:00 |
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8c9e1fe6a2
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update pimd/*/bosonic examples
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2025-03-13 04:00:54 -04:00 |
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0a4a2f6deb
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Merge branch 'develop' into collected-small-fixes
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2025-03-13 03:06:14 -04:00 |
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f097e8d951
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Merge pull request #4479 from yotamfe/bosonic-pimd-langevin
Adding support for bosonic path integral molecular dynamics simulations
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2025-03-12 15:28:51 -04:00 |
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38903fb7d2
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replace (evil) tabs with spaces
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2025-03-12 14:30:33 -04:00 |
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5068406c03
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fixed incorrect path to the potential file
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2025-03-11 16:41:41 -05:00 |
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0004a384fe
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fixed issues with several input scripts, added reference log files
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2025-03-11 16:10:04 -05:00 |
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242f77fce9
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Changed the names of fix pimdb/* commands to pimd/*/bosonic; Changed file names accordingly.
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2025-03-11 10:56:07 +02:00 |
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1e819efcf8
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update examples for consistency
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2025-03-10 17:11:53 -04:00 |
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08f8be18e5
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rework SPIN restart/data file examples
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2025-03-10 17:04:16 -04:00 |
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