35294dafbc
Merge pull request #883 from giacomofiorin/colvars-update
...
Fixes to Colvars library (version 2018-04-29)
2018-05-03 11:25:32 -06:00
83f5c331cd
Merge pull request #886 from lammps/snap-quadratic
...
updates to quadratic form of SNAP potential
2018-05-03 11:21:29 -06:00
b5b70b429f
update log files for SNAP package examples to reflect current state of keywords.
2018-05-03 13:00:24 -04:00
07a15a719f
whitespace cleanup
2018-05-03 12:38:24 -04:00
75cffc78c5
updates to quadratic form of SNAP potential
2018-05-03 10:23:50 -06:00
0c005f5cb0
Small fixes to Colvars library
...
Primarily a list of small fixes, combined with cosmetic changes and cleanups
in several files.
6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin]
c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin]
431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin]
81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin]
9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin]
0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin]
eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin]
c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin]
2018-05-02 15:03:56 -04:00
d5ec76290b
patch 20Apr18
2018-04-20 17:22:38 -06:00
836027dbd8
Merge pull request #867 from stanmoore1/kk_tweaks
...
Tweaks to KOKKOS package
2018-04-20 14:35:58 -06:00
c5127eca89
Merge pull request #872 from akohlmey/ave-correlate-long-bugfix
...
Bugfix for fix ave/correlate/long
2018-04-20 09:30:02 -06:00
a087813d01
incorporate bugfix for fix ave/correlate/long from jorge ramirez
2018-04-18 07:26:13 -04:00
48e42a4e1e
Merge pull request #824 from jrgissing/write_data-noextra
...
Write_data nofix option
2018-04-13 10:27:21 -06:00
6027de5387
Merge pull request #870 from lammps/doc-tweak
...
add info to compute heat/flux doc page and a small update to the developer's guide
2018-04-13 10:26:31 -06:00
398f3173aa
remove trailing whitespace
2018-04-13 11:38:02 -04:00
798fcacd77
update example for API change in Fix::copy_arrays()
2018-04-13 11:37:51 -04:00
bc0fd5496a
add info to compute heat/flux doc page
2018-04-13 08:57:24 -06:00
430027465f
Merge pull request #868 from junghans/latte
...
cmake: update latte to v1.1.1
2018-04-13 08:44:59 -06:00
7f9400eadc
Merge pull request #865 from athomps/fix_gcmc_temperature
...
Made ndof dynamic for temperature fixes and computes
2018-04-13 08:44:41 -06:00
1b965d4d3a
Merge pull request #863 from ellio167/kim-update
...
KIM API interface update
2018-04-13 08:43:56 -06:00
8f1487fbc6
update lib/latte/Install.py to be consistent with CMake config
2018-04-11 11:20:39 -04:00
e2bc4d461e
cmake: update latte to v1.1.1
2018-04-10 17:26:16 -06:00
dee945c01d
cmake: bump openkim to v1.9.4
2018-04-10 15:44:13 -06:00
bc49ce611a
restore python3 compatibility
2018-04-09 23:08:49 -04:00
72cd13aac7
cmake: add openkim build as external project
2018-04-06 17:22:54 -06:00
49d524e442
Remove unused variables in pair_reaxc_kokkos
2018-04-05 11:58:47 -06:00
3c6102a0c3
Tweak whitespace in Makefile.kokkos_cuda_mpi
2018-04-05 11:49:57 -06:00
4517c85c77
Use reference to improve performance in pair_reaxc_kokkos
2018-04-05 11:47:22 -06:00
aa4f044709
Deallocate views of views in serial to prevent race condition in Kokkos profiling tools
2018-04-05 11:44:19 -06:00
2d4e0fcfd3
purge deleted file in KIM package
2018-04-04 13:24:05 -04:00
4fa95de91c
update logfiles for gcmc example inputs
2018-04-04 12:33:48 -04:00
24e0ca5377
avoid warning about group all
2018-04-04 12:28:20 -04:00
e1a17d428f
print the warning about using group all with fix gcmc only from MPI rank 0
2018-04-04 12:26:43 -04:00
8e3ba36a4f
Merge pull request #866 from lammps/header-error-messages
...
add placeholders to include files for error messges
2018-04-04 09:45:07 -06:00
12bc84163d
remove or reformulate references to USER-CUDA package, which no longer exists
2018-04-04 11:06:20 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
af8e258ebb
Revert to previous code without plug-in interface
2018-04-03 17:17:23 -05:00
d1356c1d76
Made ndof dynamic for temperature fixes and computes
2018-04-03 15:07:04 -06:00
3f3bab4e71
Create KIM_LAMMPS_PlugIn.h & related changes
2018-04-02 11:45:35 -05:00
f089d8d247
use correct installed kim lib when adding new models
2018-04-02 09:39:44 -05:00
25d2f4b1f6
Update pair_kim for v1.9.4 and versatile linking
...
Use dlopen instead of directly linking to kim-api
library. This will allow for easier distribution
of LAMMPS with support for KIM Models.
2018-04-02 09:39:44 -05:00
0bfb6f0c2a
Merge branch 'master' of github.com:lammps/lammps
2018-03-30 15:22:15 -06:00
7786cb5a4b
patch 30Mar18
2018-03-30 15:21:55 -06:00
e476f89b47
Merge pull request #860 from lammps/doctweak
...
alphabetize correction in docs
2018-03-30 10:10:34 -06:00
bfc07712cf
alphabetize correction in docs
2018-03-30 09:48:15 -06:00
ee5ad9cbb3
Merge pull request #857 from lammps/resetids
...
new reset_ids command and dump_modify delay option
2018-03-30 09:45:02 -06:00
a19e8fb269
Merge branch 'master' into resetids
2018-03-30 09:15:24 -06:00
81caeffb38
Merge pull request #855 from lammps/dumpinc
...
new dump_modify refresh and compute displace/atom refresh commands fo…
2018-03-30 09:07:19 -06:00
a4795df5f9
complete integration of reset_ids into the documentation build system
2018-03-30 10:49:38 -04:00
ef8423918a
fix typo
2018-03-29 17:04:53 -04:00
0984e94c04
Merge pull request #858 from junghans/fix_return
...
MathSpecial::fm_exp: fix return value on ppc64
2018-03-29 08:11:33 -06:00
2a930dac42
Merge pull request #856 from akohlmey/fix_srp_bugfix
...
Bugfix for SRP with triclinic cells
2018-03-29 08:10:55 -06:00
