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fb23df7bf7
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example input file
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2024-06-13 17:35:45 +02:00 |
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8a94faee58
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Updated i-pi example
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2024-06-04 23:48:17 +02:00 |
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27266e72c4
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Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
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2024-04-16 21:04:59 -04:00 |
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01917cd117
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add example for Ca-O with Pedone
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2024-04-09 22:08:30 -04:00 |
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01d412bdbf
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Merge branch 'develop' into general-triclinic
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2024-03-08 21:32:01 -05:00 |
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3f91ee142b
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Merge branch 'develop' into electrode
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2024-03-04 09:31:07 -05:00 |
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8e6ce1d0b9
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Remove nonneut examples
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2024-03-04 08:52:05 +01:00 |
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835b65b644
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Merge branch 'develop' into general-triclinic
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2024-02-21 14:53:32 -07:00 |
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1edec590bb
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Logs for eta mix example
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2024-02-19 15:01:51 +01:00 |
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9921338ee1
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update log files for MGPT package
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2024-02-07 03:57:12 -05:00 |
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35215606e8
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Merge remote-tracking branch 'lammps/develop' into merge-develop
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2024-01-31 14:41:36 +01:00 |
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8cf2705d68
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Merge branch 'develop' into general-triclinic
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2024-01-18 15:01:09 -05:00 |
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14abc184f8
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Merge pull request #4040 from alphataubio/cgdna
[CG-DNA examples/util] fixed indentations and ported python 2 code to python 3
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2024-01-18 14:55:41 -05:00 |
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a3682e1bd5
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retain compatibility with python 2.x
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2024-01-13 04:56:16 -05:00 |
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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3a10888a6d
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merge electrode changes
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2023-08-04 17:03:44 +10:00 |
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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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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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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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