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6e539da050
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Merge branch 'lammps:develop' into compute-pace-update
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2023-09-12 13:01:10 -06:00 |
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c1bf3f7d4e
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must step up ABI version for plugin loader
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2023-09-01 11:55:19 -04:00 |
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d864b4789f
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refactor variable info in Info class, make info accessible from library interface
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2023-08-25 23:55:42 -04:00 |
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999c364b83
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better way to list rxn counts
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2023-08-25 21:44:42 -04:00 |
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149a820510
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sync prototype with library.h
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2023-08-25 15:11:46 -04:00 |
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d54fb3eb47
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Merge branch 'lammps:develop' into compute-pace-update
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2023-08-24 16:47:28 -06:00 |
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476446d93c
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add reference log outputs for ML-HDNNP and add input demoing use with hybrid
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2023-08-23 08:58:20 -04:00 |
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71ca6ee47c
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fix one more example input script
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2023-08-22 16:02:28 -06:00 |
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ad33a018f4
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update variable syntax in several example input scripts
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2023-08-22 15:52:47 -06:00 |
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a86c0ed671
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suppress pointless warning by MSVC++ compilers
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2023-08-19 17:48:03 -04:00 |
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b3f045f5ae
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changes to make example script in ASPHERE/tri run
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2023-08-15 17:09:17 -06:00 |
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ecb28e8e2e
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Merge branch 'develop' into cmake-3.16
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2023-08-04 04:26:30 -04:00 |
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3a10888a6d
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merge electrode changes
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2023-08-04 17:03:44 +10:00 |
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e467461cac
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Merge pull request #3736 from lammps/always-exceptions
Always throw exceptions for errors
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2023-08-03 21:00:19 -04:00 |
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2305c4cb30
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Merge branch 'develop' into cmake-3.16
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2023-08-03 17:39:15 -04:00 |
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6e9a6e6b0b
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Merge pull request #3856 from akohlmey/remove-mscg-package
Remove MSCG package from LAMMPS distribution
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2023-08-03 17:29:56 -04:00 |
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4ed98083e0
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Merge branch 'develop' into always-exceptions
# Conflicts:
# src/library.cpp
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2023-08-03 16:50:50 -04:00 |
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32091d9f32
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fix typo in plugin interface API
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2023-07-27 08:21:17 -04:00 |
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9b7bd71ab6
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remove MSCG package from LAMMPS distribution
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2023-07-16 21:04:58 -04:00 |
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7b40576b2b
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Merge branch 'lammps:develop' into compute-pace-update
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2023-07-12 18:12:31 -06:00 |
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eb52112a57
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Merge branch 'develop' into collected-small-fixes
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2023-07-11 23:07:52 -04:00 |
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3328389baf
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Merge pull request #3814 from rohskopf/jax
JAX ML-IAP Unified connection & examples
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2023-07-11 07:15:18 -04:00 |
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c63c9711d5
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update remaining ellipsoid example dump output for OVITO compatibility
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2023-07-10 19:42:48 -04:00 |
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fcf30f4c58
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modernize example for dumping ellipsoid info to visualize with OVITO
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2023-07-06 09:16:58 -04:00 |
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146245e6ae
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Merge pull request #3834 from lammps/mdi-wrapper-tweak
Make QM wrappers more MDI-compatible with QM energy
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2023-07-06 03:31:20 -04:00 |
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71b48253e8
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remove special case CMake code for versions before 3.16
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2023-06-30 23:15:37 -04:00 |
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378ef4b23e
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require CMake version 3.16
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2023-06-30 22:59:41 -04:00 |
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c1213c5222
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use dynamic/dof and extra/dof consistently. remove compatibility note in docs.
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2023-06-30 16:27:07 -04:00 |
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83528f02e8
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whitespace
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2023-06-29 22:10:31 -04:00 |
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46a9f0a08c
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change QM Python wrappers to use ENERGY instead of PE as MDI command
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2023-06-26 11:08:04 -07:00 |
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4ae41edee7
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Fixing order of correct_v
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2023-06-23 14:12:59 -06:00 |
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fc365d3d5f
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Merge branch 'develop' into always-exceptions
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2023-06-22 10:53:36 -04:00 |
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af3d971023
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allow longer argument strings to avoid failues with unit tests
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2023-06-19 18:49:43 -04:00 |
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753a0bd386
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remove obsolete Fortran interfaces from examples/COUPLE folder
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2023-06-17 18:31:11 -04:00 |
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77898e4a86
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update log files for fix widom
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2023-06-14 18:28:51 -04:00 |
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57f82924f5
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Merge branch 'develop' into collected_small_changes
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2023-06-14 18:24:18 -04:00 |
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4faebaf4ed
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add log files for fix pimd/langevin
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2023-06-14 14:53:06 -04:00 |
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82f664acd4
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update log files for BODY package styles
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2023-06-14 14:43:29 -04:00 |
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62b388b48f
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consolidate LAMMPS data type constants and enums and use the same names
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2023-06-10 19:23:11 -04:00 |
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54286ce4dd
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Merge pull request #3781 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-06-08 22:03:23 -04:00 |
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ce38bb988d
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add lammps_last_thermo support to swig, plugin and fortran interface
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2023-06-08 19:12:59 -04:00 |
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b7afe412dc
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Updating SDPD examples
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2023-06-07 13:08:46 -06:00 |
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73693ca25b
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Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
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2023-06-07 11:48:43 -04:00 |
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74a9cfc110
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Merge pull request #3660 from Yi-FanLi/pimd_langevin
Add fix style pimd/langevin
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2023-06-06 21:31:28 -04:00 |
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bf8a4402ce
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update log files in the examples
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2023-06-04 10:17:21 +08:00 |
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63f3d183fe
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rename log files of examples
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2023-06-03 23:02:45 +08:00 |
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f507e30d36
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update input files of examples
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2023-06-03 22:52:45 +08:00 |
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250eac93dc
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fix bug in the reaxff HNS benchmark
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2023-06-03 07:34:39 +02:00 |
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59bdb136dc
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added qtotal keyword
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2023-05-31 14:50:55 +00:00 |
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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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