|
|
f41a1f8303
|
vectorized in parts and made changes as suggested by evoyiatzis
|
2019-09-08 10:43:22 -07:00 |
|
|
|
bbb0f5740e
|
link to data.peptide was deleted by me by mistake. Now that it's re-added, I revoked (un-necessary) changes I made since to the in.peptide input script
|
2019-09-06 11:18:33 -07:00 |
|
|
|
82423ff4e0
|
re-add link to data.peptide file, which got deleted somehow
|
2019-09-06 13:25:31 -04:00 |
|
|
|
718567f0c0
|
merging after deleting data.peptide per PR 1660
|
2019-09-05 21:25:13 -07:00 |
|
|
|
4fdece59a5
|
(a)fixed bz2 import, (b)linked to data.peptide in examples/peptide, (c)added a runlog
|
2019-09-05 21:19:57 -07:00 |
|
|
|
24f1981e31
|
use link instead of copy of data file for replica tool example
|
2019-09-05 14:10:02 -04:00 |
|
|
|
96c21bec98
|
added new valid words to doc/utils/sphinx-config/false_positives.txt
|
2019-09-04 23:16:19 -07:00 |
|
|
|
21699b89e0
|
python tool to reorder replica traj
|
2019-09-04 15:26:10 -07:00 |
|
|
|
0b34db7881
|
Merge pull request #1642 from lammps/chunk-doc
add another example to Howto chunk doc page
|
2019-08-25 20:16:35 -04:00 |
|
|
|
438400e5fe
|
Merge pull request #1644 from rbberger/kokkos_cmake_fix
Add missing npair style for KOKKOS when using CMake
|
2019-08-25 20:15:38 -04:00 |
|
|
|
09937c9941
|
Add missing npair style for KOKKOS when using CMake
|
2019-08-22 18:36:36 -04:00 |
|
|
|
cb999ad65f
|
fix typo
|
2019-08-22 13:46:24 -04:00 |
|
|
|
c74f5ae416
|
add another example to Howto chunk doc page
|
2019-08-22 11:37:21 -06:00 |
|
|
|
1599fcef12
|
Merge pull request #1640 from akohlmey/fix-wall-morse
Implement fix wall/morse
|
2019-08-21 22:17:08 -04:00 |
|
|
|
ad83f0e2e3
|
update docs to add morse in a similar style to fix wall/region
|
2019-08-21 17:12:04 -04:00 |
|
|
|
aac557a98f
|
integrate fix wall/morse docs properly into manual
|
2019-08-21 16:00:14 -04:00 |
|
|
|
6a584672e8
|
implement fix wall/morse based on fix wall/region and fix wall/harmonic
|
2019-08-21 16:00:14 -04:00 |
|
|
|
82b3fad152
|
Merge pull request #1628 from erozic/feature-wall-region-morse
Added "morse" style to the "wall/region" fix
|
2019-08-21 11:47:43 -04:00 |
|
|
|
bf85bff783
|
Merge pull request #1641 from rbberger/fix_external_via_python
Extend lib interface to allow setting fix external callbacks
|
2019-08-21 10:54:59 -04:00 |
|
|
|
cfa9179b28
|
Merge pull request #1503 from etomica/master
Implement HMA compute in LAMMPS
|
2019-08-21 00:12:16 -04:00 |
|
|
|
42b282fe36
|
Merge pull request #1637 from dsbolin/granular_bug_fixes
Bug fix for fix/wall/gran
|
2019-08-21 00:09:04 -04:00 |
|
|
|
c686df1aba
|
Merge pull request #1621 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2019-08-20 19:36:10 -04:00 |
|
|
|
ffc023adfe
|
Merge pull request #1626 from erozic/feature-pair-cossq
New pair_style cosine/squared
|
2019-08-20 19:35:45 -04:00 |
|
|
|
9fc021d8db
|
Merge pull request #1638 from ellio167/kim-api-2.1.3
bump kim-api to 2.1.3
|
2019-08-20 19:34:44 -04:00 |
|
|
|
91a80c3c21
|
Silence another compiler warning
|
2019-08-20 19:28:03 -04:00 |
|
|
|
fffe2eb958
|
Silence compiler warning
|
2019-08-20 19:26:26 -04:00 |
|
|
|
14b93f91e2
|
Compute HMA style name should be lowercase (and match the docs)
|
2019-08-20 19:25:19 -04:00 |
|
|
|
6b1df07298
|
compute HMA style name should be lowercase
|
2019-08-20 19:24:22 -04:00 |
|
|
|
b79e5401d4
|
Increase string buffer size to 128
|
2019-08-20 16:55:36 -06:00 |
|
|
|
9b703c6675
|
Fix file name
|
2019-08-20 16:54:37 -06:00 |
|
|
|
f4254cba09
|
Use snprintf instead of sprintf
|
2019-08-20 16:47:43 -06:00 |
|
|
|
b5a79f9616
|
update fix wall/region docs as requested by @sjplimp (i hope)
|
2019-08-20 16:50:49 -04:00 |
|
|
|
7beb2a53f2
|
Add missing comment
|
2019-08-20 14:12:14 -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 |
|
|
|
88ff8ce2d7
|
fix spelling issues in docs
|
2019-08-20 12:05:14 -04:00 |
|
|
|
6d5089e078
|
Merge branch 'master' into collected-small-fixes
|
2019-08-20 12:01:52 -04:00 |
|
|
|
3d9e737a19
|
change order of morse style wall potential parameters to be consistent with pair morse and bond morse
|
2019-08-20 11:27:29 -04:00 |
|
|
|
a0f49f27d9
|
Final tweaks to HMA documentation
|
2019-08-19 18:15:19 -04:00 |
|
|
|
9a849a4d4f
|
Merge branch 'master' into master
|
2019-08-19 15:55:39 -06:00 |
|
|
|
b72215fe02
|
add support for automated checksumming of downloaded sources to kim api conventional build
|
2019-08-16 12:43:37 -04:00 |
|
|
|
42711245a2
|
bump kim-api to 2.1.3
|
2019-08-16 10:08:23 -06:00 |
|
|
|
8cfdf4fad5
|
Merge pull request #1632 from ellio167/kim-query-user-agent
Add user-agent setting to kim_query curl command
|
2019-08-16 12:05:55 -04:00 |
|
|
|
72c5808cfe
|
Merge pull request #1633 from junghans/chain.x_install
cmake: install chain.x as well
|
2019-08-16 12:05:33 -04:00 |
|
|
|
578bcf0fb0
|
Fixes normal force calculation bug in fix wall granular, allows twisting to be used without rolling in fix/wall/gran
|
2019-08-16 01:19:08 -06:00 |
|
|
|
edbd525bcb
|
cmake: install chain.x as well
|
2019-08-14 17:16:43 -06:00 |
|
|
|
259176c590
|
Add user-agent setting to kim_query curl command
|
2019-08-14 17:16:10 -06:00 |
|
|
|
e4e2342641
|
no need to include mpi.h in headers that include pointers.h (directly or indirectly)
|
2019-08-13 11:04:13 -04:00 |
|
|
|
47533bc526
|
Update fix_wall_region.txt
|
2019-08-13 00:31:03 +02:00 |
|
|
|
ff09c19149
|
documentation for fix_wall_region morse
|
2019-08-13 00:10:50 +02:00 |
|
|
|
915e0b30cf
|
Merge branch 'master' into feature-wall-region-morse
|
2019-08-12 23:01:01 +02:00 |
|
