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d77ba37128
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Merge pull request #3962 from ndtrung81/amoeba-pppm-accuracy
AMOEBA/HIPPO RMS force accuracy estimate
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2023-12-02 10:39:54 -05:00 |
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4035291a48
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Merge branch 'develop' into collected-small-changes
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2023-12-02 08:17:11 -05:00 |
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ef2a420aeb
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modernize
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2023-12-01 17:16:25 -05:00 |
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00be75e084
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update example inputs and logs for change in ReaxFF required name
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2023-11-30 10:31:08 -05:00 |
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28a89100e8
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Merge branch 'develop' into snann_slcsa
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2023-11-29 01:34:17 -05:00 |
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a1d2256e60
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Added example for use of compute sna/atom on a fixed number of neighbors + use of compute slcsa/atom for crystal structure classification on a case of HCP to BCC phase transition in Zr
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2023-11-27 09:22:03 +01:00 |
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16f0806da0
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Rename compute to reaxff/atom
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2023-11-21 11:19:47 -07:00 |
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9bffeb9512
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Next iteration
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2023-11-20 11:14:05 -07:00 |
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ca143e6ba8
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undo minor change
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2023-11-20 11:14:05 -07:00 |
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fea5f5a243
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First serial version of Steve's suggestion
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2023-11-20 11:14:05 -07:00 |
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7f2a6b1a85
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update h2 fix pimd/langevin example
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2023-11-16 12:00:29 -05:00 |
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4760c02182
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Merge branch 'develop' into compute-pace-update
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2023-11-15 10:29:19 -05:00 |
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a651697d2e
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Mix eta in Electrode package
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2023-11-13 14:41:13 +01:00 |
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ae3c332667
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Tested a coarser PME mesh with a lower accuracy (2e-4)
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2023-11-10 16:16:49 -06:00 |
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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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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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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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ac59f47ea0
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Merge remote-tracking branch 'upstream/develop' into compute-pace-update
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2023-10-19 12:22:10 -06:00 |
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dc67f25270
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Another tweak
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2023-10-16 15:17:46 -06:00 |
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8c7493d02a
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Fix more broken examples
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2023-10-16 15:11:37 -06:00 |
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ad1400ac71
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Fix broken example
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2023-10-16 12:33:21 -06:00 |
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5d0dc79403
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Merge branch 'develop' of github.com:lammps/lammps into compute-fix-variable-outputs
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2023-10-16 12:01:59 -06:00 |
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db4f55b76f
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compatibility with new lammps-user-pace library and cleanup
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2023-09-19 17:24:15 -06:00 |
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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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