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CommitAuthorDetailsCommitted
13b804eeeba5Tim Mattox
Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 10Aug17 
Aug 11 2017
0b3f1b8a156dSteve Plimpton
patch 11Aug17 
Aug 11 2017
4041db8d1a74Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17 
Aug 11 2017
b209a4e246b5Steve Plimpton/GitHub
Merge pull request #614 from akohlmey/fixes-for-stable 
Aug 11 2017
27553283c30eAxel Kohlmeyer
fix bug with pair_modify <style> compute not triggering the correct global… 
Aug 11 2017
df56b2d6a43aAxel Kohlmeyer
trigger relink after package library build through updating the time stamp on… 
Aug 11 2017
c6d923b6c889Axel Kohlmeyer
make download function more resilient by also catching failed execution 
Aug 11 2017
6d24be8bb70fAxel Kohlmeyer
whitespace cleanup 
Aug 11 2017
52bec0f380ddSteve Plimpton
patch 10Aug17 
Aug 11 2017
8c16ea1bfca5Axel Kohlmeyer
add automatic triggering of review requests with a code owners file 
Aug 10 2017
c8741f3a01a2Axel Kohlmeyer
remove special_bonds extra keyword and refer to read_data and create_box instead 
Aug 10 2017
2a7d2dee3652Axel Kohlmeyer
add more strict checking of data when parsing molecule files to detect format… 
Aug 10 2017
378989e06529Tim Mattox/GitHub
Merge pull request #27 from timattox/USER-DPD_kokkos_update 
Aug 10 2017
f68c6254d48dSteve Plimpton/GitHub
Merge pull request #611 from akohlmey/final-tweaks 
Aug 10 2017
da01be7c1857Giacomo Fiorin
More robust change from initial to target restraint centers in Colvars 
Aug 10 2017
146aa4cdbdd3Axel Kohlmeyer
fall back to wget when curl is not available 
Aug 10 2017
2f3747eb6e6cAxel Kohlmeyer
we need to override compiler flags in lib/voronoi/Install.py 
Aug 10 2017
2bc6ad80d404Axel Kohlmeyer
avoid writable string and deprecated implicit conversion warning 
Aug 10 2017
f9a515efd37dAxel Kohlmeyer
add some remarks about makefile settings on windows 
Aug 10 2017
5b557442093cAxel Kohlmeyer
fix a header line formatting issue 
Aug 10 2017
0dc3cbaa8accAxel Kohlmeyer
Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for… 
Aug 10 2017
ce62c41252f6Axel Kohlmeyer
when recomputing special bonds, make certain we do not shrink atom->maxspecial… 
Aug 10 2017
4e97b5750873Axel Kohlmeyer
remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased… 
Aug 10 2017
7f437d769036Steve Plimpton/GitHub
Merge pull request #609 from akohlmey/doc-changes-for-stable 
Aug 10 2017
77a628e4effeAxel Kohlmeyer
make the deprecation warning nicer looking 
Aug 10 2017
f01103dd0885Axel Kohlmeyer
correctly use the term CUDA (instead of Cuda) when not referring to the KOKKOS… 
Aug 10 2017
81f4d7ecb535Axel Kohlmeyer
rework section 4 (Packages) in the manual to match Install.py scripts 
Aug 10 2017
210a77c5a0eaAxel Kohlmeyer
add a deprecation warning to pair style meam and make the reax one consistent… 
Aug 9 2017
e86b139817fcTim Mattox/GitHub
Merge pull request #25 from timattox/USER-DPD_GBhacks_cudafix 
Aug 9 2017
3e9b41c6b74dTrung Nguyen
Added references to GPU package citations 
Aug 9 2017
6780c7390736Axel Kohlmeyer
restore mpic++ makefile to resolve regression test failure 
Aug 9 2017
be25a7d9a424Axel Kohlmeyer
updated comment for fix neb by steve 
Aug 9 2017
691d1b730dceSteve Plimpton/GitHub
Merge pull request #607 from akohlmey/final-changes-for-stable 
Aug 9 2017
95ece8a6c01cAxel Kohlmeyer
consistently use $(PYTHON) in the master makefile (which defaults to "python") 
Aug 8 2017
b7b1257b0146Axel Kohlmeyer
remove attempts to use urllib and use curl for all downloading. restore… 
Aug 8 2017
30431d4edb77Axel Kohlmeyer
rework Install.py for gpu library. make it consistent with other lib folders… 
Aug 8 2017
8a7a831bd6c0Stan Moore
Remove redundant check in Makefile.kokkos 
Aug 8 2017
c53a84a967c0Axel Kohlmeyer
update README file for lib/mscg 
Aug 8 2017
b7b62f6893c2Axel Kohlmeyer
do not pollute global namespace by including mscg header in fix header 
Aug 8 2017
d2b0c287d26eAxel Kohlmeyer
add local makefile overrides to be compatible with standard suffixes 
Aug 8 2017
b3244f9c9807Axel Kohlmeyer
more lib compilation updates 
Aug 8 2017
8bba29d91e11Axel Kohlmeyer
more lib installation cleanup 
Aug 7 2017
135b1650f11cAxel Kohlmeyer
revamp of library builds 
Aug 7 2017
0a54c34e34c2Steve Plimpton/GitHub
Merge pull request #600 from akohlmey/install-and-docs-reviewed 
Aug 7 2017
a8f6a95cba50Steve Plimpton/GitHub
Merge pull request #605 from rbberger/bash_on_windows 
Aug 7 2017
e0f9a7c34c39Richard Berger
Adds BOW tutorial link in main menu 
Aug 7 2017
aaf17bde3ff9Richard Berger
Added tutorial for using LAMMPS in Bash on Windows 
Aug 7 2017
5ad8a3332dfcAxel Kohlmeyer/GitHub
Merge pull request #55 from GarrettTow/patch-1 
Aug 5 2017
ca7a3a6316ddGarrettTow/GitHub
Fixed typo in "compute_voronoi_atom.txt" 
Aug 4 2017
163ed276181aAxel Kohlmeyer
update .gitignore 
Aug 4 2017
23ca0099f7abAxel Kohlmeyer
more updates to kim/Install.py to restore missing functionality and align with… 
Aug 4 2017
59ac6ef57357Axel Kohlmeyer
correct a link and a name for OpenKIM 
Aug 4 2017
2fa16bcd4ca9Axel Kohlmeyer
make overlapping links to references unique to avoid anchor label errors 
Aug 4 2017
e84b6d806704sjplimp/GitHub
Merge pull request #602 from rbberger/pylammps_fixes 
Aug 4 2017
96d37128170fRichard Berger
Add missing link flag 
Jul 31 2017
b395ef00b446Richard Berger
Update tutorial_pylammps.txt 
Jul 31 2017
5cd1dc93dc59Stan Moore
Revert 7edb294b447c62d3d2dbd4f9df984fb8d14f9a7c temporarily 
Jul 31 2017
d3169eeab3e7Richard Berger
Remove Make.py reference in PyLammps examples 
Jul 31 2017
71553cf7328eRichard Berger
Fix PyLammps regression after output.cpp change 
Jul 31 2017
93190a548a4aRichard Berger
Merge branch 'cmake' of github.com:junghans/lammps into cmake 
Jul 31 2017
72f50c91ee01Richard Berger
Add -DLAMMPS_EXCEPTIONS flag 
Jul 31 2017
408d9d99a946Christoph Junghans
cmake: improve some error messages 
Jul 31 2017
8431ca5fecbcStan Moore
Remove tpls directory 
Jul 31 2017
13f2d39f55b1Stan Moore
Update Kokkos library to v2.03.13 
Jul 31 2017
9bfd9267fabbAxel Kohlmeyer
update and automate the QUIP configuration so that no environment variables are… 
Jul 28 2017
7d0d701eaf09Axel Kohlmeyer
add reference outputs for QUIP/GAP example 
Jul 28 2017
841a92c7fadaAxel Kohlmeyer
remove unused variable 
Jul 28 2017
85120842dd84Axel Kohlmeyer
update QUIP examples to closer match typical LAMMPS examples 
Jul 28 2017
3ebf561e0deaAxel Kohlmeyer
remove tarball after unpacking 
Jul 28 2017
ffb778cf9b25Axel Kohlmeyer
make Install.py for lib/smd and lib/voronoi consistent 
Jul 28 2017
f3850da9fe9dAxel Kohlmeyer
clean up makefiles provide "serial" and "mpi" targets for atc and awpmd 
Jul 28 2017
7edb294b447cStan Moore
Fix execution space issues in comm_kokkos 
Jul 28 2017
e7d9aabca6baAxel Kohlmeyer
Merge branch 'kim-install' into install-and-docs-reviewed 
Jul 28 2017
9695aa60925dStan Moore
Merge branch 'master' into USER-DPD_kokkos_testing 
Jul 27 2017
e3973796baccAxel Kohlmeyer
fix bug in power operator in LAMMPS variable expressions 
Jul 27 2017
c494ec35e242Axel Kohlmeyer
correct symbolic links to shared Install.py file 
Jul 27 2017
6d0a2286240asjplimp/GitHub
Merge pull request #599 from lammps/kim-doc 
Jul 27 2017
8e834d8be149Stan Moore
Add missing sync to neigh_bond_kokkos 
Jul 27 2017
8f59c0e188b9Stan Moore
Fix modify/sync issue in neigh_bond_kokkos 
Jul 27 2017
acf6d54ec170Axel Kohlmeyer
python3 port, yet untested 
Jul 27 2017
0427f6205ec5Axel Kohlmeyer
fix typo 
Jul 27 2017
72419b631313Axel Kohlmeyer
Merge remote-tracking branch 'github/kim-doc' into install-and-docs-reviewed 
Jul 27 2017
da7a5f55d3e4Axel Kohlmeyer
Merge branch 'kim-install' into install-and-docs-reviewed 
Jul 27 2017
934cbbbecaffSteve Plimpton
restore lost KIM doc section in Section packages 
Jul 27 2017
2806f070a40fsjplimp/GitHub
Merge pull request #598 from akohlmey/last-minute-changes 
Jul 26 2017
715c797df051Axel Kohlmeyer
simplify Install.py for voronoi 
Jul 26 2017
fd6e11f8217aAxel Kohlmeyer
convert copies of Install.py files to symlinks 
Jul 26 2017
f7a243a4d9eeAxel Kohlmeyer
convert explicit copies back into symbolic links 
Jul 26 2017
f0d286358ea0Axel Kohlmeyer
must not include system headers within 'extern "C"' blocks. breaks with MPICH 
Jul 26 2017
51a06334ad84Axel Kohlmeyer
avoid invalid calls to memcpy(): when ndot == 0, pointers may be NULL 
Jul 26 2017
aa5ea95a0f34Axel Kohlmeyer
avoid integer overflow and remove unused function argument causing it 
Jul 26 2017
60c67b07dc37Axel Kohlmeyer
import updated fix msst file with some additional cleanup and simplification 
Jul 26 2017
0231cc38a35eChristoph Junghans
cmake: some more typo fixes 
Jul 26 2017
c3c9f357fdfaStan Moore
Fix concurrent modification issue in comm_kokkos 
Jul 25 2017
76fb4e08152fStan Moore
Merge branch 'master' into kk_changes 
Jul 25 2017
d3fa882280a9Stan Moore
Fix execution space issues in Kokkos EAM pairstyles 
Jul 25 2017
557e5b964ad8Stan Moore
Fixing Kokkos execution space issue with regions 
Jul 25 2017
633ca33f2f91Stan Moore
Fix issue in Kokkos neighborlist 
Jul 25 2017
bc446bb8b01bStan Moore
Merge branch 'master' into USER-DPD_kokkos_testing 
Jul 25 2017
6716de532073Christoph Junghans
allow user to override PYTHON_INSTDIR 
Jul 25 2017
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