934cbbbeca
restore lost KIM doc section in Section packages
2017-07-26 16:07:08 -06:00
2806f070a4
Merge pull request #598 from akohlmey/last-minute-changes
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last minute changes for stable release
2017-07-26 15:46:51 -06:00
715c797df0
simplify Install.py for voronoi
2017-07-26 15:14:12 -04:00
fd6e11f821
convert copies of Install.py files to symlinks
2017-07-26 14:29:52 -04:00
f7a243a4d9
convert explicit copies back into symbolic links
2017-07-26 14:20:03 -04:00
f0d286358e
must not include system headers within 'extern "C"' blocks. breaks with MPICH
2017-07-26 14:02:02 -04:00
51a06334ad
avoid invalid calls to memcpy(): when ndot == 0, pointers may be NULL
2017-07-26 12:08:42 -04:00
aa5ea95a0f
avoid integer overflow and remove unused function argument causing it
2017-07-26 11:55:50 -04:00
60c67b07dc
import updated fix msst file with some additional cleanup and simplification
2017-07-26 10:45:11 -04:00
0231cc38a3
cmake: some more typo fixes
2017-07-25 19:09:20 -06:00
c3c9f357fd
Fix concurrent modification issue in comm_kokkos
2017-07-25 14:37:41 -06:00
76fb4e0815
Merge branch 'master' into kk_changes
2017-07-25 14:16:31 -06:00
d3fa882280
Fix execution space issues in Kokkos EAM pairstyles
2017-07-25 13:49:23 -06:00
557e5b964a
Fixing Kokkos execution space issue with regions
2017-07-25 13:37:01 -06:00
633ca33f2f
Fix issue in Kokkos neighborlist
2017-07-25 13:08:24 -06:00
bc446bb8b0
Merge branch 'master' into USER-DPD_kokkos_testing
2017-07-25 12:12:30 -06:00
6716de5320
allow user to override PYTHON_INSTDIR
2017-07-24 20:17:17 -06:00
f2023431f6
cmake: fixed another typo
2017-07-24 12:54:26 -06:00
a59b7e4d56
patch 24Jul17
2017-07-24 09:09:22 -06:00
2eaea2d274
Merge pull request #594 from junghans/license
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LICENSE: update address of Free Software Foundation
2017-07-24 08:56:11 -06:00
1ddace4dba
Merge pull request #595 from libAtoms/idces2quip
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Add a (contrived) molecular example for USER-QUIP
2017-07-24 08:55:03 -06:00
af3d0ca381
Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates
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Collected bug fixes and small updates
2017-07-24 08:54:16 -06:00
aa60ef6ed8
Cleaned up 3-body kernels, reverted some mistaken changes to vashishta
2017-07-23 00:08:55 -05:00
a71f5a0c20
Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases
2017-07-22 22:57:37 -05:00
c24e316baa
avoid floating point overflows in iterative solvers of fix shake
2017-07-22 23:15:01 -04:00
2c6e177d5c
avoid reporting negative memory allocation when memory_usage() is called before initialized
2017-07-22 23:14:17 -04:00
126d9cd3bc
add GZIP and FFMPEG status
2017-07-22 13:57:15 -06:00
7b2182833f
disallow binary output with dump style local. fixes #596
2017-07-22 10:35:16 -04:00
1afab981b0
Clarified some points in in.molecular example
2017-07-22 14:40:33 +01:00
1af937e99d
Update in.molecular
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- expand comments to provide more details on the choice of exclusion settings
- comment out dump file generation
2017-07-21 22:00:29 -04:00
4e0a249e27
Add a (contrived) molecular example for USER-QUIP
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This example showcases the use of different 'special_bonds' settings for
different pair styles, so quip gets all the bonded neighbours but lj can
exclude them if it needs to.
The results have been checked against a pure quip implementation of the
potential; the expected lammps output is included.
DISCLAIMER: This example mixes parameters for methane and silane and is
NOT intended to be a realistic representation of either system.
2017-07-22 01:33:15 +01:00
edc756a65f
LICENSE: update address of Free Software Foundation
2017-07-21 17:13:28 -06:00
8d485ea128
Remove hardcoded execution spaces
2017-07-21 16:04:18 -06:00
f4b6b67f6e
Fixing more execution space issues in KOKKOS package
2017-07-21 15:04:14 -06:00
8ed881947f
Fix execution space in manybody potentials
2017-07-21 14:28:13 -06:00
a477f26477
add support for trapping floating point exception as an optional compile time feature
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we may make this a run time setting by connecting this code to a command.
2017-07-21 15:37:40 -04:00
b1b399d5c3
update readme for examples
2017-07-21 15:06:15 -04:00
74deeeca58
cmake: fixed another typo
2017-07-21 11:50:13 -06:00
c010edc4fd
cmake: fixed two typos
2017-07-21 11:38:02 -06:00
3d1d0c58c7
Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu.
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There is a unresolved bug for neigh no with tpa > 1 with BaseThree, enforce tpa = 1 for neigh no in BaseThree for now.
2017-07-21 12:08:04 -05:00
00474ab09d
handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs
2017-07-21 10:30:11 -04:00
733ea61bf1
correct typo in USER-REAXC code
2017-07-21 01:15:24 -04:00
5c13b087e4
Merge pull request #592 from akohlmey/reaxc-bugfix
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Bugfix for USER-REAXC and reaxc in KOKKOS and USER-OMP
2017-07-20 16:26:20 -06:00
ec23aef20b
fix reaxc division by zero bug also for USER-OMP variant
2017-07-20 18:19:53 -04:00
61b1487cbd
avoid division by zero in reaxff bond interaction computations in very rare cases
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this addresses the issue reported by stan and ishan
2017-07-20 18:17:19 -04:00
e8e9ea8392
added one trivial test
2017-07-20 16:14:02 -06:00
3449d42267
include pair style kim doc changes that were accidentally included in PR #590
2017-07-20 17:58:49 -04:00
e53583d9c6
Merge pull request #590 from lammps/fortran-dftb
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update of Fortran-DFTB interface to be compatible with fix msst
2017-07-20 15:30:23 -06:00
c88d1e5510
make ENABLE_ALL work out of the box
2017-07-20 15:15:29 -06:00
551001f172
revert change, that is part of the kim-install branch and changeset
2017-07-20 17:08:19 -04:00
