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CommitAuthorDetailsCommitted
f2023431f69bChristoph Junghans
cmake: fixed another typo 
Jul 24 2017
a59b7e4d5647Steve Plimpton
patch 24Jul17 
Jul 24 2017
2eaea2d274e5sjplimp/GitHub
Merge pull request #594 from junghans/license 
Jul 24 2017
1ddace4dba51sjplimp/GitHub
Merge pull request #595 from libAtoms/idces2quip 
Jul 24 2017
af3d0ca381ddsjplimp/GitHub
Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates 
Jul 24 2017
aa60ef6ed8cfTrung Nguyen
Cleaned up 3-body kernels, reverted some mistaken changes to vashishta 
Jul 23 2017
a71f5a0c20f7Trung Nguyen
Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward… 
Jul 23 2017
c24e316baaa6Axel Kohlmeyer
avoid floating point overflows in iterative solvers of fix shake 
Jul 23 2017
2c6e177d5c55Axel Kohlmeyer
avoid reporting negative memory allocation when memory_usage() is called before… 
Jul 23 2017
126d9cd3bc71Christoph Junghans
add GZIP and FFMPEG status 
Jul 22 2017
7b2182833feaAxel Kohlmeyer
disallow binary output with dump style local. fixes #596 
Jul 22 2017
1afab981b022Max Veit
Clarified some points in in.molecular example 
Jul 22 2017
1af937e99d71Axel Kohlmeyer/GitHub
Update in.molecular 
Jul 22 2017
4e0a249e2779Max Veit
Add a (contrived) molecular example for USER-QUIP 
Jul 22 2017
edc756a65f76Christoph Junghans
LICENSE: update address of Free Software Foundation 
Jul 22 2017
8d485ea128d9Stan Moore
Remove hardcoded execution spaces 
Jul 22 2017
f4b6b67f6ee6Stan Moore
Fixing more execution space issues in KOKKOS package 
Jul 21 2017
8ed881947ff9Stan Moore
Fix execution space in manybody potentials 
Jul 21 2017
a477f26477faAxel Kohlmeyer
add support for trapping floating point exception as an optional compile time… 
Jul 21 2017
b1b399d5c3ddAxel Kohlmeyer
update readme for examples 
Jul 21 2017
74deeeca5855Christoph Junghans
cmake: fixed another typo 
Jul 21 2017
c010edc4fdc3Christoph Junghans
cmake: fixed two typos 
Jul 21 2017
3d1d0c58c732Trung Nguyen
Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu. There is a… 
Jul 21 2017
00474ab09dcdAxel Kohlmeyer
handle one more case where allowing shifted potential with cutoff 0.0 would… 
Jul 21 2017
733ea61bf107Axel Kohlmeyer
correct typo in USER-REAXC code 
Jul 21 2017
5c13b087e4a1sjplimp/GitHub
Merge pull request #592 from akohlmey/reaxc-bugfix 
Jul 21 2017
ec23aef20b22Axel Kohlmeyer
fix reaxc division by zero bug also for USER-OMP variant 
Jul 21 2017
61b1487cbd93Axel Kohlmeyer
avoid division by zero in reaxff bond interaction computations in very rare… 
Jul 21 2017
e8e9ea839207Christoph Junghans
added one trivial test 
Jul 21 2017
3449d4226701Axel Kohlmeyer
include pair style kim doc changes that were accidentally included in PR #590 
Jul 20 2017
e53583d9c652sjplimp/GitHub
Merge pull request #590 from lammps/fortran-dftb 
Jul 20 2017
c88d1e5510a1Christoph Junghans
make ENABLE_ALL work out of the box 
Jul 20 2017
551001f172a3Axel Kohlmeyer
revert change, that is part of the kim-install branch and changeset 
Jul 20 2017
5dbe2df85455Axel Kohlmeyer
revert change that accidentally undoes part of PRs #583 and #588 
Jul 20 2017
427ca88dd44dChristoph Junghans
cmake: error for POEMS + BODY package 
Jul 20 2017
3f83396837easjplimp/GitHub
Merge pull request #588 from akohlmey/colvars-quickfix 
Jul 20 2017
59db5f6a1782Steve Plimpton
update of Fortran-DFTB interface to be compatible with fix msst 
Jul 20 2017
1749d643c720Christoph Junghans
GPU: bring back CUDPP_OPT 
Jul 20 2017
f037f89f5f4dChristoph Junghans
fix GPU + BUILD_SHARED_LIBS 
Jul 20 2017
1b704bab18baAxel Kohlmeyer
Merge branch 'colvars-safer-makefiles' of https://github. 
Jul 20 2017
c98f6140e755Giacomo Fiorin
Change order of targets in Makefiles for Colvars 
Jul 20 2017
5031f5b8079cGiacomo Fiorin
Comment out use by Colvars of Makefile.lammps from other packages 
Jul 20 2017
9d0d90c03860Axel Kohlmeyer
README clarification from giacomo 
Jul 20 2017
66154e8a8b31Axel Kohlmeyer
avoid makefile failure, if LAMMPS has not been configured yet 
Jul 20 2017
d2f76ae3945bAxel Kohlmeyer/GitHub
Merge pull request #586 from ellio167/kim-install 
Jul 20 2017
3cd597e948fasjplimp/GitHub
Merge pull request #585 from akohlmey/make-py-manual-cleanup 
Jul 20 2017
eca61226c267sjplimp/GitHub
Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19 
Jul 20 2017
fac3e3daa237sjplimp/GitHub
Merge pull request #581 from libAtoms/idces2quip 
Jul 20 2017
72e5f537c8d0sjplimp/GitHub
Merge pull request #576 from akohlmey/sanitizer-changes 
Jul 20 2017
84065dde2112Ryan S. Elliott
Refactor lib/kim/Install.py; works with phtyon 3 2.7 
Jul 20 2017
bdd2f3a6b2c7Axel Kohlmeyer
remove references to Make.py and USER-CUDA 
Jul 20 2017
a351977c5904Axel Kohlmeyer
update manual links that got broken when removing and renumbering a section 
Jul 20 2017
8499e72cdc91Axel Kohlmeyer
updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with… 
Jul 20 2017
ef9fb944c727Giacomo Fiorin
Detect number of processors for make 
Jul 20 2017
187a80be7738Giacomo Fiorin
Add forgotten decode() in Install.py 
Jul 20 2017
488609a5fdfaChristoph Junghans
make FFT a selective option 
Jul 20 2017
01bcb79bdc0cChristoph Junghans
cmake: clean up and updated comments 
Jul 20 2017
babba1870efeChristoph Junghans
added FFTW2 support 
Jul 19 2017
355aad969166Axel Kohlmeyer
restore python3 support. this now can run with python 2.7.13 and 3.5.3. 
Jul 19 2017
a99e3ef4f0e8Christoph Junghans
cmake: fix typo and pkg info 
Jul 19 2017
c95db97b83c3Christoph Junghans
fix PYTHON install 
Jul 19 2017
ec42a6058799Axel Kohlmeyer/GitHub
Merge pull request #584 from ellio167/kim-install 
Jul 19 2017
ee6cac826e65Giacomo Fiorin
Update Colvars to version 2017-07-15 and support automated builds for it 
Jul 19 2017
f181a0bfabbbRyan S. Elliott
Update lib/kim/Install.py for phthon 2.7 conversion 
Jul 19 2017
52a1c54d500eAxel Kohlmeyer
support QUIP wrapper API version query, relax hybrid restriction to allow… 
Jul 19 2017
fcf9607a6666Max Veit
Update USER_QUIP docs to clarify use of "special_bonds" 
Jul 19 2017
2961ba7ebb0dChristoph Junghans
added MKL support 
Jul 19 2017
e2ad4fa74579Christoph Junghans
GPU: cubin not needed 
Jul 19 2017
acbc60319f6eChristoph Junghans
GPU: clean up part 2 
Jul 19 2017
e6f5f77edfacChristoph Junghans
GPU: clean up 
Jul 19 2017
864fd9cd8788Christoph Junghans
remove cubin_headers hack 
Jul 19 2017
4d65c327f54aChristoph Junghans
added minimal README 
Jul 19 2017
81f342aafa23Axel Kohlmeyer
fix variable name bug and synchronize with other ported Install.py files 
Jul 19 2017
c3d9786616c6Christoph Junghans
GPU compiles 
Jul 19 2017
7ccb0d37cdd6Axel Kohlmeyer
port USER-SMD folder. make voronoi consistent with it 
Jul 18 2017
03cd4c525557Axel Kohlmeyer
ported lib/voronoi/Install.py to python 3.x and tested with 2.7 
Jul 18 2017
148364949e21Axel Kohlmeyer
fix memory corruption issue in fix reax/c/species 
Jul 18 2017
17aff29fe2e7Axel Kohlmeyer
fix off-by-one bug when copying strings 
Jul 18 2017
f96b9e0dcf55Axel Kohlmeyer
add various checks and improvements to identify incompatible uses and warn or… 
Jul 18 2017
a9eaeb4d95a8Christoph Junghans
working on GPU build 
Jul 18 2017
5cbaf7ca1d32Axel Kohlmeyer
correct commands table format issue 
Jul 18 2017
02572a4099a6Axel Kohlmeyer
add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG… 
Jul 18 2017
49b4cf9a770cAxel Kohlmeyer
remove references to Make.py and USER-CUDA 
Jul 18 2017
49e6c2eb7d4aAxel Kohlmeyer
remove references to Make.py from the manual and instead refer to section 4 
Jul 18 2017
1b34bec81a2cStan Moore
Prefer DeviceType specification over RangePolicy 
Jul 18 2017
a92d79253734Axel Kohlmeyer
update manual links that got broken when removing and renumbering a section 
Jul 18 2017
9df61b642e56Stan Moore
Removing stray file 
Jul 18 2017
3c88b2a9805bStan Moore
Fixing execution space issues in KOKKOS package 
Jul 18 2017
085cbee1163dAxel Kohlmeyer
protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG 
Jul 18 2017
4ad952899922Axel Kohlmeyer
safer handling of memory management for lists in reax/c 
Jul 18 2017
358915d16ee7Axel Kohlmeyer
avoid division by zero in peri pair styles 
Jul 18 2017
d9186c8fde6dAxel Kohlmeyer
Revert "use neighbor list exclusions instead of a zero cutoff" 
Jul 18 2017
bc5186bc30e1Axel Kohlmeyer
fix unitialized pointer issue in USER-OMP with pppm/disp 
Jul 18 2017
c083d5d6f3f8Axel Kohlmeyer
fix memory leak in list of neighbor list requests 
Jul 18 2017
c3a2ed0d1b30Axel Kohlmeyer
plug small memory leak in USER-OMP variants of pppm kspace styles 
Jul 18 2017
23033404b0a4Axel Kohlmeyer
skip table consistency check for bitmapped tables 
Jul 18 2017
3c3baf34c4e5Christoph Junghans
GPU: added cuda includedir 
Jul 17 2017
8bc318461172Christoph Junghans
added support for LAMMPS_FFMPEG 
Jul 17 2017
050a82af5813Christoph Junghans
fix LAMMPS_LONGLONG_TO_LONG description 
Jul 17 2017
99f5f82b0266Christoph Junghans
added support for LAMMPS_MEMALIGN and LAMMPS_LONGLONG_TO_LONG 
Jul 17 2017
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