|
|
62b388b48f
|
consolidate LAMMPS data type constants and enums and use the same names
|
2023-06-10 19:23:11 -04:00 |
|
|
|
54286ce4dd
|
Merge pull request #3781 from akohlmey/collected-small-fixes
Collected small changes and fixes
|
2023-06-08 22:03:23 -04:00 |
|
|
|
ce38bb988d
|
add lammps_last_thermo support to swig, plugin and fortran interface
|
2023-06-08 19:12:59 -04:00 |
|
|
|
b7afe412dc
|
Updating SDPD examples
|
2023-06-07 13:08:46 -06:00 |
|
|
|
73693ca25b
|
Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
|
2023-06-07 11:48:43 -04:00 |
|
|
|
74a9cfc110
|
Merge pull request #3660 from Yi-FanLi/pimd_langevin
Add fix style pimd/langevin
|
2023-06-06 21:31:28 -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 |
|
|
|
250eac93dc
|
fix bug in the reaxff HNS benchmark
|
2023-06-03 07:34:39 +02:00 |
|
|
|
2a799d45a9
|
Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
|
2023-05-30 15:10:58 -04:00 |
|
|
|
da7a348089
|
simplify and shorten example, use symlinks, recreate logs
|
2023-05-30 14:24:32 -04:00 |
|
|
|
a701a5e6cc
|
Merge branch 'akohlmey:develop' into develop
|
2023-05-23 12:56:14 -04:00 |
|
|
|
0510ce7372
|
Carbon SNAP potential and example added
|
2023-05-23 12:29:25 -04:00 |
|
|
|
50858205f6
|
refresh log files for fix ttm/mod example
|
2023-05-18 11:43:54 -06:00 |
|
|
|
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 |
|
|
|
2cf690cc99
|
fix typo
|
2023-04-19 13:28:02 -04:00 |
|
|
|
bc27e96d23
|
Merge pull request #3737 from athomps/gcmc-region-triclinic
Updated fix gcmc log file contents with correct species counts
|
2023-04-18 21:30:22 -04:00 |
|
|
|
5547492d34
|
Updated log file contents with species counts
|
2023-04-18 14:03:04 -06:00 |
|
|
|
82e17c8aec
|
add image outputs to both couple codes
|
2023-04-14 12:11:09 -06:00 |
|
|
|
32f9800943
|
testing new version of coupling
|
2023-04-14 11:00:59 -06:00 |
|
|
|
7f35ecffcc
|
more edits
|
2023-04-13 12:55:38 -06:00 |
|
|
|
b3c00f3edf
|
modernize a couple examples/COUPLE apps
|
2023-04-12 15:59:12 -06:00 |
|
|
|
ff5b4e971d
|
Merge pull request #3725 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2023-04-10 13:53:16 -04:00 |
|
|
|
dd5763cd3a
|
Fixing interation cutoff in gran wall/region, rerunning relevant examples
|
2023-04-06 13:58:06 -06:00 |
|
|
|
4c403e5b71
|
close and finalize LAMMPS instance in MLIAP example python scripts
|
2023-04-06 12:58:30 -04:00 |
|
|
|
44fc1c55f6
|
Merge branch 'develop' into remove-fix-latte
|
2023-03-29 14:43:45 -06:00 |
|
|
|
f9edd3a539
|
Merge pull request #3664 from hoba87/develop
simplify execution of mliap pytorch example
|
2023-03-28 18:05:22 -04:00 |
|
|
|
561f80ccc7
|
add example for fix pimd/langevin with reduced units
|
2023-03-27 22:21:38 -04:00 |
|
|
|
47c2103930
|
Merge pull request #3652 from athomps/gcmc-region-triclinic
Moved region check from constructor to init()
|
2023-03-23 17:48:07 -04:00 |
|
|
|
51e3db6a6d
|
Updated LJ reference logfile because reported atom counts were mysteriously wrong
|
2023-03-23 14:02:40 -06:00 |
|
|
|
ed8b06a756
|
Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
|
2023-03-23 12:33:00 -04:00 |
|
|
|
667ba0febb
|
update README files to have more conventional options and settings
|
2023-03-22 20:42:54 -04:00 |
|
|
|
737ef160d2
|
one more file
|
2023-03-22 13:47:07 -06:00 |
|
|
|
5e85baf919
|
update of quantum code repos and instructions and log files
|
2023-03-22 13:46:20 -06:00 |
|
|
|
1463e2c52b
|
Merge branch 'develop' of https://github.com/lammps/lammps into pimd_langevin
|
2023-03-22 13:44:53 -04:00 |
|
|
|
375eb46450
|
README edits
|
2023-03-22 09:24:04 -06:00 |
|
|
|
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 |
|
|
|
a232915e71
|
update example logs for changed granular pair style
|
2023-03-16 22:37:58 -04:00 |
|
|
|
4e221803b0
|
Merge branch 'develop' into collected-small-changes
|
2023-03-16 20:53:04 -04:00 |
|
|
|
b41d826e0a
|
Merge branch 'develop' into gran-temp
|
2023-03-16 17:44:36 -04:00 |
|
|
|
5c5e7b7e48
|
update fix mscg example
|
2023-03-16 08:39:23 -04:00 |
|
|
|
c472821d67
|
remove outdated MDI example folder
|
2023-03-14 23:31:16 -04:00 |
|
|
|
d459c3763d
|
whitespace
|
2023-03-14 13:53:04 -04:00 |
|
|
|
c3dba53040
|
update for more recent MDI and PySCF versions
|
2023-03-14 13:52:56 -04:00 |
|
|
|
04dfda9952
|
update MDI LAMMPS-on-LAMMPS examples
|
2023-03-14 12:00:20 -04:00 |
|
|
|
d8d1235773
|
update MDI library version to 1.4.16
|
2023-03-14 11:59:19 -04:00 |
|
