eba10b10e8
Merge remote-tracking branch 'origin/master' into lammps_gjf
2019-09-17 12:08:12 -07:00
a948a34f8a
added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin
2019-09-12 16:34:15 -07:00
7aab3797b3
Updated MD results readme
2019-09-10 17:14:44 -07:00
90296b76e3
Added a readme to the md results folder
2019-09-10 17:11:49 -07:00
e34b7840d5
Updated documentation and added MD results
2019-09-10 15:53:32 -07:00
f0b6ca82dd
Merge branch 'master' into lammps_gjf
2019-09-10 15:39:28 -07:00
00ee32b582
Merge remote-tracking branch 'upstream/master'
2019-09-10 15:33:04 -07:00
fb702fa9d6
Added FCC, BCC, and ICOS examples
2019-08-25 23:02:41 -06:00
aa9b805cc9
started on W_l
2019-08-23 18:11:52 -06:00
bf85bff783
Merge pull request #1641 from rbberger/fix_external_via_python
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Extend lib interface to allow setting fix external callbacks
2019-08-21 10:54:59 -04:00
6b1df07298
compute HMA style name should be lowercase
2019-08-20 19:24:22 -04:00
9b703c6675
Fix file name
2019-08-20 16:54:37 -06:00
2b42428d28
Extend lib interface to set fix external callback
...
This allows creating a callback in Python and attaching it to
a fix external instance.
2019-08-20 14:04:49 -06:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
ef3f382f61
fixed tbias
2019-08-07 17:27:35 -07:00
8619462b3b
Added logs for examples/kim
2019-08-07 16:14:22 -05:00
131d5f0e69
Merge branch 'master' into lammps_gjf
2019-08-07 12:09:22 -07:00
f0f909996a
Merge remote-tracking branch 'upstream/master'
2019-08-07 12:03:33 -07:00
5fd323fe32
simplify example folder for ilp/graphene/hbn potential
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- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
2019-08-01 14:24:47 -04:00
fa6a990536
reduce output precision to default and don't output per-step cpu time
2019-08-01 13:31:52 -04:00
76bac4cedc
Fix communication bug of ILP
2019-08-01 16:39:42 +03:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
602b4a47c0
Fix failing regression test
2019-07-30 10:37:27 -06:00
8fa4efa08e
Merge pull request #1440 from ellio167/kim-simulator-models
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Develop native support for KIM simulator models
2019-07-30 10:53:58 -04:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
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Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
0f059c56f9
Add details about installing models to KIM example input
2019-07-29 15:30:46 -05:00
cc96ea1ded
added respa compatability, and simplified examples
2019-07-25 15:23:01 -07:00
fadb40051b
Update kim_query & clear and update examples/kim
2019-07-25 14:03:35 -05:00
13f4fe186b
Updated examples/gjf/README.md
2019-07-24 16:30:02 -07:00
b97e856bf2
Tally works and example readmes addes
2019-07-24 16:21:49 -07:00
f4da632870
recent change to gjf tally (not working)
2019-07-24 16:21:49 -07:00
e38072f365
added lammps python example
2019-07-24 16:21:49 -07:00
4a80edd75f
updated fix_langevin and made example
2019-07-24 16:21:48 -07:00
243ce8dbfc
Merge branch 'master' into compute_momentum
2019-07-22 09:48:08 +01:00
03d26f6f6f
Merge branch 'master' into kim-simulator-models
2019-07-21 13:59:48 -05:00
c2643a519e
Clarified explanation of new example3
2019-07-19 13:29:39 +01:00
57fd9723a5
Added comment on new duplex3
2019-07-19 12:30:01 +01:00
7bf9757755
Updated input and log files, amended comment in data files
2019-07-19 11:57:58 +01:00
1f47da6c51
Add fixed_types to kim_init & split to kim_query
2019-07-08 17:46:47 -05:00
32728375b9
add test script for compute momentum
2019-07-01 13:39:32 +01:00
af8103433c
add stabilized vs unstabilized examples
2019-06-30 22:13:12 -06:00
483353a017
Merge remote-tracking branch 'lammps/master' into kim-simulator-models
2019-06-24 15:35:06 -05:00
c11caf4509
update kim examples to temp. current state of code
2019-06-23 10:34:43 -05:00
88994d813a
Ignore kim.log in examples/kim
2019-06-21 18:38:48 -05:00
0613c10395
Work on kim_style for latest definition prototype
2019-06-20 16:45:45 -05:00
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
395a9d3739
Fold hma compute into USER-MISC
2019-06-19 16:12:15 -04:00
e9666f585f
update log files for kolmogorov/crespi/full potential
2019-06-17 15:46:54 -04:00
