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5b05112aab
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fixed indentations and ported python 2 code to python 3
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2024-01-12 18:19:50 -05:00 |
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faef34a8d4
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Merge branch 'develop' into rheo
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2024-01-12 13:26:38 -07:00 |
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073a72d933
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fixing merge conflicts
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2024-01-12 11:12:02 -07:00 |
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ad7b5e38ab
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Merge branch 'develop' into replicate_periodic_box
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2024-01-10 20:01:42 -05:00 |
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c60217123a
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Merge branch 'lammps:develop' into bond_react_fixes_aug23
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2024-01-10 18:45:29 -05:00 |
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c6d1cbef5a
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Merge branch 'develop' into general-triclinic
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2024-01-04 21:10:50 -05:00 |
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13b6d40062
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tiny_epoxy example correction
not sure why this issue showed up in recent LAMMPS versions
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2024-01-03 20:38:10 -05:00 |
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d9ea10ca24
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Merge branch 'lammps:develop' into bond_react_fixes_aug23
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2024-01-03 14:59:26 -05:00 |
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4ea40ed2fd
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Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-22 14:45:43 -05:00 |
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8cf958e241
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Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes
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2023-12-22 14:44:27 -05:00 |
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dedbd8f6db
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improvements from clang-tidy
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2023-12-21 14:25:31 -05:00 |
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de066bcde0
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Merge remote-tracking branch 'lammps/develop' into electrode
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2023-12-21 14:13:16 +01:00 |
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aa221e2f2b
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add new potential file for aip/water/2dm
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2023-12-21 10:28:53 +08:00 |
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e98df7018b
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update the example files
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2023-12-19 08:17:43 +08:00 |
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e6a510ddc5
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Merge branch 'lammps:develop' into bond_react_fixes_aug23
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2023-12-17 17:02:18 -05:00 |
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a98ea8c3b2
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Merge branch 'develop' into compute_reaxff_bonds_local
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2023-12-14 16:16:34 -05:00 |
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89c5ee7079
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Merge pull request #3996 from lafourcadep/snann_slcsa
Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
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2023-12-13 14:36:49 -05:00 |
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37cb1ce30f
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Merge branch 'develop' of github.com:lammps/lammps into compute_reaxff_bonds_local
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2023-12-13 11:14:45 -07:00 |
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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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