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0c4a1cb21d
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Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
GPU package updates Dec 2023
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2023-12-13 11:59:10 -05:00 |
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754041ee36
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minor fix
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2023-12-13 11:57:03 -05:00 |
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e1be6c09f7
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merge with GHub version
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2023-12-13 09:05:27 -07:00 |
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665785f41e
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adjust 2d box bounds
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2023-12-13 09:04:23 -07:00 |
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29cf012061
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re-use existing potential file, fix screen/log output, plug memory leaks
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2023-12-12 23:28:09 -05:00 |
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e7c330db9d
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Merge branch 'develop' into snann_slcsa
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2023-12-12 22:30:20 -05:00 |
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26d0671337
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update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder
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2023-12-12 22:30:15 -05:00 |
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fbbdd5bcad
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Updated run_tests.py for testing inplace input scripts
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2023-12-10 16:56:47 -06:00 |
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8eaaae1e99
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recenter 2d boxes around 0.0
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2023-12-06 08:31:41 -05:00 |
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58787ddecd
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make 2d system box center on 0.0
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2023-12-06 07:36:29 -05:00 |
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e53b3c76f5
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Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd
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2023-12-05 15:32:57 -06:00 |
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17ffd5c228
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remove misplaced file
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2023-12-05 06:16:48 -05:00 |
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e5ae46a01a
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update compute pace example to follow usual conventions
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2023-12-05 06:15:40 -05:00 |
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7d8de8301f
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Merge branch 'develop' into compute-pace-update
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2023-12-05 06:05:34 -05:00 |
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82868cd583
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Simplify Madelung examples with mixed eta
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2023-12-04 13:59:07 +01:00 |
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8389e2eb80
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Merge pull request #4000 from akohlmey/collected-small-changes
Collected small changes
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2023-12-02 12:15:36 -05:00 |
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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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