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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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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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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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59bdb136dc
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added qtotal keyword
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2023-05-31 14:50:55 +00:00 |
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bbff6c25b3
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add examples
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2023-05-18 22:01:19 +08:00 |
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39f61b6af3
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Merge branch 'develop' into pimd_langevin
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2023-05-17 17:30:49 -04:00 |
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7c723b4852
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add support for a region keyword to fix edpd/source and fix tdpd/source
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2023-04-21 17:58:28 -04:00 |
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561f80ccc7
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add example for fix pimd/langevin with reduced units
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2023-03-27 22:21:38 -04:00 |
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ed8b06a756
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Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
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2023-03-23 12:33:00 -04:00 |
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f94bea8d97
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correct fix pimd/langevin example file permission
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2023-03-21 09:22:37 -04:00 |
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7a38f49a21
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add lj example for fix pimd/langevin
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2023-03-20 14:10:09 -04:00 |
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c472821d67
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remove outdated MDI example folder
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2023-03-14 23:31:16 -04:00 |
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2d8936068e
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Merge pull request #3679 from ndtrung81/dielectric-bugfixes
Dielectric package doc update and bugfix
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2023-03-13 18:27:50 -04:00 |
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6cb45a5e0f
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update minimal MDI test/demo for current code
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2023-03-12 17:08:17 -04:00 |
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c2d0734bc4
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rerun updated examples and record log files
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2023-03-07 14:36:56 -05:00 |
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a3c9029664
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Reverted the cutoff to 20.0 for in.nopbc
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2023-03-07 12:02:56 -06:00 |
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b65623ef1f
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Added back comments to data.sphere
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2023-03-07 11:57:49 -06:00 |
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9e57bedea2
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Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
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2023-03-07 11:51:14 -06:00 |
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353e0820e3
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capture log files for dielectric examples
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2023-03-07 12:26:43 -05:00 |
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b08fe855a1
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Increased the default max iterations to 50, put a note on setting the local epsilon for charged interface particles to be the mean dielectric value
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2023-03-02 15:12:59 -06:00 |
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765d792f40
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2023-03-01 21:03:03 -05:00 |
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c8696478b7
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Merge pull request #3648 from jrgissing/bond/react-updates+tests
Bond/react updates
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2023-03-01 21:01:59 -05:00 |
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202a22ea68
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Merge branch 'develop' into collected-small-changes
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2023-02-28 11:27:26 -05:00 |
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446913f2f3
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make ramp more flexible by defining lambda through a variable
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2023-02-27 16:01:17 -05:00 |
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