|
|
8f55701da8
|
adding 'kim query' command examples
|
2021-02-12 08:03:32 -06:00 |
|
|
|
12a9b6165a
|
remove old log files
|
2021-02-12 08:03:32 -06:00 |
|
|
|
10a48f18d0
|
update kim command examples
|
2021-02-12 08:03:21 -06:00 |
|
|
|
7f8e8c635c
|
create new reference log files
|
2021-02-11 08:01:43 -05:00 |
|
|
|
c583ad6dc4
|
Merge branch 'master' into charge_regulation2
|
2021-02-11 07:53:29 -05:00 |
|
|
|
6c2abf4739
|
update fix charge/regulation input example to follow LAMMPS conventions closer
|
2021-02-11 07:53:19 -05:00 |
|
|
|
60113a6ddf
|
Applied edits/optimizations suggested by Axel. Further simplifified/fixed MC acceptance equations, few clarifications to documentation.
|
2021-02-10 13:24:30 -06:00 |
|
|
|
5646714470
|
update example inputs and logfile for fix_modify energy yes/no changes, where needed
|
2021-02-09 11:01:34 -05:00 |
|
|
|
1e3b63c335
|
add demonstration of using r-RESPA with a FG/CG sites split
|
2021-02-09 10:15:42 -05:00 |
|
|
|
1cbb37b92c
|
clean up input and replace log with logs following LAMMPS conventions
|
2021-02-09 08:42:31 -05:00 |
|
|
|
9e25dff8b8
|
do not include generated files in git repo
|
2021-02-09 08:42:03 -05:00 |
|
|
|
69f5d840df
|
New pair style lj/relres
|
2021-02-09 07:29:38 -05:00 |
|
|
|
86b3e8ba2a
|
fix permisssions
|
2021-02-09 00:52:17 -05:00 |
|
|
|
1b48ac0eaf
|
Merge branch 'master' into collected-small-changes
|
2021-02-08 22:46:21 -05:00 |
|
|
|
82dc03ab3d
|
update examples and log files for cases affected by the fix_modify changes
|
2021-02-08 21:17:52 -05:00 |
|
|
|
d42a165ccf
|
Merge branch 'master' into collected-small-changes
|
2021-02-08 15:33:22 -05:00 |
|
|
|
ca1a5731e7
|
remove files left behind by accident
|
2021-02-08 12:32:27 -05:00 |
|
|
|
65a82bb585
|
Adding new example
|
2021-02-06 12:57:19 -07:00 |
|
|
|
c4ef85ba22
|
Updating to master
|
2021-02-05 17:01:32 -07:00 |
|
|
|
c94a740b4e
|
Updating examples
|
2021-02-05 16:43:52 -07:00 |
|
|
|
606b33ea03
|
Added fix_charge_regulation source code and documentation.
|
2021-02-05 16:05:37 -06:00 |
|
|
|
dde3a8cebb
|
update log files
|
2021-02-04 21:00:46 -05:00 |
|
|
|
9a0805529c
|
rename example files
|
2021-02-04 20:25:26 -05:00 |
|
|
|
bd1cc91bdd
|
update create atoms example
|
2021-02-04 20:20:18 -05:00 |
|
|
|
2bc2140ed9
|
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
|
2021-02-04 14:58:52 -05:00 |
|
|
|
852e4efc6f
|
Updating documentation/examples, patching comm_modify cutoff/multi command
|
2021-02-02 14:50:30 -07:00 |
|
|
|
0c35981e31
|
fep CH4hyd examples
|
2021-01-23 19:02:21 +01:00 |
|
|
|
804def066a
|
fep more doc
|
2021-01-22 22:21:56 +01:00 |
|
|
|
f37bfc3fdc
|
fep CH4hyd/fdti10
|
2021-01-22 22:01:26 +01:00 |
|
|
|
25420fc030
|
Start update of fep examples and doc
|
2021-01-22 21:39:09 +01:00 |
|
|
|
bcb5f00743
|
disable dump by default
|
2021-01-19 22:59:17 -05:00 |
|
|
|
d0ec325adb
|
re-add log files for AGNI examples
|
2021-01-19 22:49:41 -05:00 |
|
|
|
320b5e5c55
|
Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
|
2021-01-19 17:30:11 -08:00 |
|
|
|
9da847e4c0
|
Added Axel's suggestions for char* to string, updated potential files
|
2021-01-19 12:55:03 -08:00 |
|
|
|
84ca5b53e3
|
Moved hBN_shift example to ./examples/tersoff and removed ./examples/USER/misc/tersoff_shift
|
2021-01-13 19:28:13 -07:00 |
|
|
|
7bff94910f
|
Created new set of tests for Tersoff variants
|
2021-01-13 17:05:26 -07:00 |
|
|
|
b28f6cb8ca
|
Removed some tersoff variants from threebody test set
|
2021-01-13 16:49:36 -07:00 |
|
|
|
2c92737cd5
|
Resolve merge conflicts
|
2021-01-13 09:42:57 -07:00 |
|
|
|
a25c77e512
|
Misc comments, typos, and cleanups
|
2021-01-12 23:04:14 -07:00 |
|
|
|
c779b749b5
|
benchmark test for the optimized codes
|
2021-01-11 16:26:06 +02:00 |
|
|
|
86264c85a5
|
eliminating the discrepancies
|
2021-01-11 08:43:15 +02:00 |
|
|
|
d5f34f6296
|
Examples and documentation
|
2021-01-08 15:27:23 -07:00 |
|
|
|
45fab72fdc
|
benchmark test for shift=0
|
2021-01-05 17:45:34 +02:00 |
|
|
|
dfcfb4e206
|
benchmark test for shift=0
|
2021-01-05 17:45:01 +02:00 |
|
|
|
af993c9518
|
benchmark test on tersoff shift
|
2021-01-05 11:53:44 +02:00 |
|
|
|
47b4504917
|
Merge branch 'master' into tersoff-shift
|
2021-01-04 22:19:59 -05:00 |
|
|
|
068e26e0a0
|
Cleaned up the examples, added loop geom to velocity initializations
|
2020-12-31 21:22:24 -07:00 |
|
|
|
427d037747
|
Merge pull request #2508 from athomps/mliappy3
Add support for Python based models to the MLIAP package
|
2020-12-29 09:59:43 -05:00 |
|
|
|
2e623ff0a5
|
Rearranged force calc to move shift-dependence out of low-level code
|
2020-12-28 20:00:18 -07:00 |
|
|
|
7b4d4e41b8
|
merge tersoff/shift as an option of orginal Tersoff Potential
|
2020-12-24 16:26:36 +02:00 |
|
