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Diffusion lammps (master) Graph

lammps/lib
master

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CommitAuthorDetailsCommitted
6e7504f15328Giacomo Fiorin
Import segfault fix in Colvars module 
Oct 19 2017
3e89b270fdf8Giacomo Fiorin
Update Colvars to version 2017-10-11 
Oct 13 2017
18ca2292c28fSteve Plimpton/GitHub
Merge pull request #686 from giacomofiorin/lepton-library 
Oct 13 2017
d90aad887eb6Giacomo Fiorin
Add Lepton library within lib/colvars 
Oct 9 2017
775a15b9da58Ryan S. Elliott
Update lib/kim for kim-api-v1.9.2 
Oct 9 2017
439c2fd980f8Steve Plimpton/GitHub
Merge pull request #677 from stanmoore1/kk_update 
Oct 6 2017
a55adf4a6848Stan Moore
Update to Kokkos r2.04.04 and add workaround for performance regression 
Oct 3 2017
e6969002ce55Axel Kohlmeyer
having plain filelink instead of filelink.o confuses KOKKOS linking with nvcc 
Sep 26 2017
ee487ef4aa4fSteve Plimpton/GitHub
Merge pull request #652 from junghans/latte 
Sep 22 2017
a8ae8866676eSteve Plimpton
update fix latte examples and virial 
Sep 21 2017
dd49d54889a2Steve Plimpton
new SNAP potentials and examples 
Sep 20 2017
59d2e13d48feAxel Kohlmeyer
add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other… 
Sep 20 2017
ac897ea6457cSteve Plimpton
LATTE package doc update and some small code changes 
Sep 20 2017
be96486d6668Axel Kohlmeyer
compile all objects in the GPU library with -fPIC for building shared object 
Sep 19 2017
48dd824b2601Axel Kohlmeyer
ignore generated header files with OpenCL kernels 
Sep 19 2017
02665e45a400Christoph Junghans
fix doc in lib/latte/Makefile.lammps.* 
Sep 16 2017
17aeccf19f3fChristoph Junghans
Merge remote-tracking branch 'origin/master' into latte 
Sep 16 2017
f1fce64ff9dfGiacomo Fiorin
Fix small typo to calculation of accumulated work in Colvars 
Sep 14 2017
f971cd6e4510Steve Plimpton/GitHub
Merge pull request #647 from rbberger/gpu_opencl_2 
Sep 12 2017
e927794696f8Steve Plimpton/GitHub
Merge pull request #643 from andeplane/gpu_opencl_compile_fix 
Sep 12 2017
84b84c10db1bRichard Berger
Use OpenCL 2.x API in GPU package when supported 
Sep 10 2017
2f6be88c4a4bChristoph Junghans
Merge remote-tracking branch 'origin/master' into exaalt 
Sep 8 2017
7b1542a0ba2bRichard Zamora
merging stable and exaalt branches into exaaltstable 
Sep 8 2017
dbc60d949f56Anders Hafreager
Fixed OpenCL compilation issues with __global keywords 
Sep 6 2017
cbf3646806f9Stan Moore
Merge branch 'master' into USER-DPD_kokkos 
Aug 23 2017
b6c93f96cfe0Steve Plimpton/GitHub
Merge pull request #629 from stanmoore1/kokkos_update 
Aug 23 2017
e88ff8d6f932Axel Kohlmeyer
correct embedded help for GPU lib Install.py 
Aug 23 2017
5c985946d58fStan Moore
Merge branch 'master' into USER-DPD_kokkos 
Aug 22 2017
090c792d9070Stan Moore
Update Kokkos library to v2.04.00 
Aug 22 2017
c46d5ff422c2Steve Plimpton/GitHub
Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10 
Aug 17 2017
dd67989c7675Steve Plimpton/GitHub
Merge pull request #601 from stanmoore1/kokkos_update 
Aug 17 2017
00aafef1a851Steve Plimpton/GitHub
Merge pull request #597 from ndtrung81/three-body-short-nlist 
Aug 17 2017
4041db8d1a74Tim Mattox
Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17 
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
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
6780c7390736Axel Kohlmeyer
restore mpic++ makefile to resolve regression test failure 
Aug 9 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
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
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
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
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
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
c494ec35e242Axel Kohlmeyer
correct symbolic links to shared Install.py file 
Jul 27 2017
acf6d54ec170Axel Kohlmeyer
python3 port, yet untested 
Jul 27 2017
0427f6205ec5Axel Kohlmeyer
fix typo 
Jul 27 2017
da7a5f55d3e4Axel Kohlmeyer
Merge branch 'kim-install' into install-and-docs-reviewed 
Jul 27 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
bc446bb8b01bStan Moore
Merge branch 'master' into USER-DPD_kokkos_testing 
Jul 25 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
3d1d0c58c732Trung Nguyen
Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu. There is a… 
Jul 21 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
84065dde2112Ryan S. Elliott
Refactor lib/kim/Install.py; works with phtyon 3 2.7 
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
355aad969166Axel Kohlmeyer
restore python3 support. this now can run with python 2.7.13 and 3.5.3. 
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
81f342aafa23Axel Kohlmeyer
fix variable name bug and synchronize with other ported Install.py files 
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
d7355801dff5Richard Berger
Make KIM Install.py Python 3 compatible 
Jul 15 2017
296e572e6998Steve Plimpton
better Install.py script for KIM from Ryan Elliott 
Jul 15 2017
cdac5f496c53Trung Nguyen
Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs… 
Jul 11 2017
8c9db3ea0010Trung Nguyen
Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu… 
Jul 11 2017
e30c5fc9560cRyan S. Elliott
Fixed shebang and renamed to lib/kim/Install.py 
Jul 11 2017
c29e8fba9bd0Ryan S. Elliott
Updated lib/kim/README file to go along with new install.py 
Jul 11 2017
8d592f4b9e43Ryan S. Elliott
Finalized code for lib/kim/install.py 
Jul 10 2017
ea2b01e83b91Trung Nguyen
Refactored 3-body gpu styles to remove code duplication 
Jul 9 2017
34fe2273f64bTrung Nguyen
Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu 
Jul 8 2017
77c60189b8cdTrung Nguyen
Minor cleanups for tersoff/gpu 
Jul 8 2017
1c6533e53df2Trung Nguyen
Working on short neighbor list for tersoff/gpu 
Jul 8 2017
68206079da39Trung Nguyen
Supported short neighbor lists for 3-body kernels in sw/gpu and vashishta/gpu 
Jul 7 2017
b0be8b24eac9Ryan S. Elliott
Further work on lib/kim/install.py 
Jul 6 2017
16fc2d6fe179Ryan S. Elliott
Add install.py and update config for kim lib 
Jul 6 2017
da0dcbe0bb2aStan Moore
Updating to master 
Jun 19 2017
d3c90f3c14ddsjplimp/GitHub
Merge pull request #510 from akohlmey/collected-small-changes 
Jun 15 2017
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