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53fec5563c
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Merge pull request #4543 from d-immel/apip
adaptive-precision interatomic potentials (APIP)
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2025-06-16 15:56:12 -04:00 |
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2d5f02a398
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add lammps_add_molecule API to the C-library interface and python/fortran module
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2025-06-14 12:46:36 -04:00 |
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1ba1b7111d
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Merge branch 'develop' into apip
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2025-06-13 08:42:29 -04:00 |
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949bac6b4a
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Merge pull request #4614 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-06-12 23:59:06 -04:00 |
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6df845a8d8
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Merge remote-tracking branch 'github/develop' into apip
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2025-06-12 22:27:03 -04:00 |
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550048f458
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Merge branch 'develop' into molecule-refactor-for-json
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2025-06-12 21:21:38 -04:00 |
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f84bbf9326
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Update logs of APIP examples.
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2025-06-12 20:30:45 +02:00 |
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b15f4e5d63
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add updated example using json molecule files
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2025-06-12 00:34:01 -04:00 |
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2d8ef50e49
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address output issue reported by GitHub Copilot (but properly and in both locations)
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2025-06-11 04:33:25 -04:00 |
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6ccb1b745c
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remove debug code, move to toplevel dir and document kspace style zero
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2025-06-11 04:24:35 -04:00 |
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67128a00b9
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Merge branch 'kspace_zero' into plugin-add-run-min-style
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2025-06-11 04:05:32 -04:00 |
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30cc2570ad
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Merge branch 'develop' into plugin-add-run-min-style
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2025-06-11 03:24:04 -04:00 |
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df08818fef
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refactor handling of plugin loading to make plugin a global property
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2025-06-11 02:52:28 -04:00 |
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464b9f4b03
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add support for loading run and min styles
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2025-06-11 00:33:44 -04:00 |
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c7fd0817e2
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Merge branch 'develop' into collected-small-fixes
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2025-06-09 00:14:23 -04:00 |
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9a65ab2c4d
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Merge branch 'develop' into apip_devel and solve merge conflict in set.
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2025-06-06 13:32:00 +02:00 |
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f69d28fbab
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Merge branch 'develop' into atom-style-var-with-python
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2025-06-06 00:20:06 -04:00 |
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20f123ddd1
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Update notation in APIP examples.
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2025-06-05 17:22:19 +02:00 |
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bf97cc470f
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Temporarily remove fix neighbor/swap until implementation issues are fixed
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2025-06-05 05:19:35 -04:00 |
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ba093790fc
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remove tabs
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2025-06-03 21:57:41 -04:00 |
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3086e6e0ec
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Merge branch 'develop' into collected-small-fixes
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2025-06-02 20:50:45 -04:00 |
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23694ee4f5
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Merge branch 'develop' into cmake-adjustments
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2025-06-02 16:06:53 -04:00 |
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1fc8e05642
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roll back changes switching from MPI::MPI_CXX to MPI::MPI_C
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2025-06-02 15:48:40 -04:00 |
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1fae7e3f98
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remove support for obsolete MPICH library binaries for Windows
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2025-06-02 15:47:35 -04:00 |
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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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de98aa0fb1
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Merge branch 'develop' into atom-style-var-with-python
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2025-05-28 21:54:03 -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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37a344a2ad
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add example for Python with vector-style variable
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2025-05-20 13:33:36 -06:00 |
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380c878e5f
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Merge remote-tracking branch 'github/develop' into cmake-adjustments
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2025-05-19 22:15:51 -04:00 |
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c3b25c8c27
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updated doc pages and code
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2025-05-19 14:34:22 -06:00 |
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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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9abb171d05
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more CMake scripting updates to use C style MPI libraries not C++
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2025-05-15 02:49:02 -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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e474bfeece
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Merge remote-tracking branch 'github/develop' into atom-style-var-with-python
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2025-05-01 16:03:27 -04:00 |
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76d0ead245
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doc pages for new Python function wrappers
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2025-05-01 12:41:48 -06:00 |
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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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