4035291a48
Merge branch 'develop' into collected-small-changes
2023-12-02 08:17:11 -05:00
ef2a420aeb
modernize
2023-12-01 17:16:25 -05:00
00be75e084
update example inputs and logs for change in ReaxFF required name
2023-11-30 10:31:08 -05:00
7f2a6b1a85
update h2 fix pimd/langevin example
2023-11-16 12:00:29 -05:00
a651697d2e
Mix eta in Electrode package
2023-11-13 14:41:13 +01:00
db4f55b76f
compatibility with new lammps-user-pace library and cleanup
2023-09-19 17:24:15 -06:00
999c364b83
better way to list rxn counts
2023-08-25 21:44:42 -04:00
476446d93c
add reference log outputs for ML-HDNNP and add input demoing use with hybrid
2023-08-23 08:58:20 -04:00
3a10888a6d
merge electrode changes
2023-08-04 17:03:44 +10:00
2305c4cb30
Merge branch 'develop' into cmake-3.16
2023-08-03 17:39:15 -04:00
378ef4b23e
require CMake version 3.16
2023-06-30 22:59:41 -04:00
c1213c5222
use dynamic/dof and extra/dof consistently. remove compatibility note in docs.
2023-06-30 16:27:07 -04:00
4faebaf4ed
add log files for fix pimd/langevin
2023-06-14 14:53:06 -04:00
b7afe412dc
Updating SDPD examples
2023-06-07 13:08:46 -06:00
73693ca25b
Merge pull request #3787 from oywg11/ilp-water-graphene
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Registry-Dependent Potential for Interfaces of Water with Graphene
2023-06-07 11:48:43 -04:00
bf8a4402ce
update log files in the examples
2023-06-04 10:17:21 +08:00
63f3d183fe
rename log files of examples
2023-06-03 23:02:45 +08:00
f507e30d36
update input files of examples
2023-06-03 22:52:45 +08:00
59bdb136dc
added qtotal keyword
2023-05-31 14:50:55 +00:00
bbff6c25b3
add examples
2023-05-18 22:01:19 +08:00
39f61b6af3
Merge branch 'develop' into pimd_langevin
2023-05-17 17:30:49 -04:00
7c723b4852
add support for a region keyword to fix edpd/source and fix tdpd/source
2023-04-21 17:58:28 -04:00
561f80ccc7
add example for fix pimd/langevin with reduced units
2023-03-27 22:21:38 -04:00
ed8b06a756
Merge pull request #3628 from lammps/fix-mdi-qmmm
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Add a fix mdi/qmmm command for running QMMM via MDI code coupling
2023-03-23 12:33:00 -04:00
f94bea8d97
correct fix pimd/langevin example file permission
2023-03-21 09:22:37 -04:00
7a38f49a21
add lj example for fix pimd/langevin
2023-03-20 14:10:09 -04:00
c472821d67
remove outdated MDI example folder
2023-03-14 23:31:16 -04:00
2d8936068e
Merge pull request #3679 from ndtrung81/dielectric-bugfixes
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Dielectric package doc update and bugfix
2023-03-13 18:27:50 -04:00
6cb45a5e0f
update minimal MDI test/demo for current code
2023-03-12 17:08:17 -04:00
c2d0734bc4
rerun updated examples and record log files
2023-03-07 14:36:56 -05:00
a3c9029664
Reverted the cutoff to 20.0 for in.nopbc
2023-03-07 12:02:56 -06:00
b65623ef1f
Added back comments to data.sphere
2023-03-07 11:57:49 -06:00
9e57bedea2
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
2023-03-07 11:51:14 -06:00
353e0820e3
capture log files for dielectric examples
2023-03-07 12:26:43 -05:00
b08fe855a1
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
2023-03-02 15:12:59 -06:00
765d792f40
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 21:03:03 -05:00
c8696478b7
Merge pull request #3648 from jrgissing/bond/react-updates+tests
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Bond/react updates
2023-03-01 21:01:59 -05:00
202a22ea68
Merge branch 'develop' into collected-small-changes
2023-02-28 11:27:26 -05:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
2bd6cde4e8
add reference output
2023-02-26 00:19:39 -05:00
666be5c3d9
add log files for example run
2023-02-25 23:47:34 -05:00
bb17541c30
add simple example for transforming a pure metal into an alloy
2023-02-25 16:01:26 -05:00
60129958c8
refactor how properties computed by the fix are accessed
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lambda is no an (intensive) scalar property
and the vector property only has the potential energies.
pressure is accessed via compute pressure/alchemy.
2023-02-25 12:47:49 -05:00
c288a20077
add progress information to screen or universe logfile
2023-02-25 11:14:56 -05:00
7242186045
add compute pressure/alchemy so it can be used with fix npt
2023-02-25 10:43:49 -05:00
7a4b23938e
update example so we can use the simpler communication pattern
2023-02-24 19:00:12 -05:00
ed822f8002
WIP
2023-02-24 15:41:04 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
c0e147dc57
make bond/react examples more accurate
2023-02-11 23:38:55 -05:00
3be1dd0488
update PIMD examples
2023-01-26 18:48:30 -05:00
