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Diffusion lammps (lammm-devel) Graph

lammps/lib
lammm-devel

History Graph

CommitAuthorDetailsCommitted
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
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
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
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
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
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
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
d3c90f3c14ddsjplimp/GitHub
Merge pull request #510 from akohlmey/collected-small-changes 
Jun 15 2017
7227bc415d00sjplimp/GitHub
Merge pull request #526 from andeplane/vashishta_gpu 
Jun 15 2017
d7646aeeed78Anders Hafreager
Fixed opencl error 
Jun 14 2017
5f9341813ddfAnders Hafreager
Removed debug output 
Jun 14 2017
8441307185f1Anders Hafreager
Removed non-general CUDA-dir in makefile 
Jun 14 2017
720af5c3607fAnders Hafreager
Added vashishta to OpenCL makefile 
Jun 14 2017
eeff0b863323Anders Hafreager
Added vashishta GPU package for NVidia 
Jun 14 2017
0ecdb998856bAxel Kohlmeyer
fix uninitialized data access as reported by @martok in #174 
Jun 8 2017
00ce15d043faStan Moore
Remove tpls dir 
Jun 8 2017
5c1d17d1c031Stan Moore
Updating Kokkos lib to v2.03.05 
Jun 8 2017
f8af7edf927bRichard Berger
Merge remote-tracking branch 'upstream/master' into python_refactoring 
May 6 2017
fbddfe2729a2sjplimp/GitHub
Merge pull request #455 from stanmoore1/kokkos_update 
May 4 2017
dcc5472cba99sjplimp/GitHub
Merge pull request #452 from akohlmey/small-fixes-and-updates 
May 4 2017
addd87c0f7a4Steve Plimpton
new Section package and start doc pages and build scripts 
May 4 2017
b8cb80b219b8Axel Kohlmeyer
rename files in GPU library from cg_cmm to lj_sdk 
Apr 27 2017
cd435c0c58feAxel Kohlmeyer
change references from cg_cmm to lj_sdk and from cmm to sdk 
Apr 27 2017
cc6104aeaf32Stan Moore
Merge branch 'master' into kokkos_update 
Apr 25 2017
8910ec6e594cStan Moore
Updating Kokkos lib to 2.03.00 
Apr 25 2017
25e8ed63a236Axel Kohlmeyer
whitespace cleanup in VMD plugin headers 
Apr 18 2017
dee353614420Axel Kohlmeyer
update VMD molfile plugin headers and move them to lib/molfile (where they… 
Apr 18 2017
3cbf4f3b5812Axel Kohlmeyer
correct logic bug in else branch of the conditional 
Apr 14 2017
6c2dd7ebb17cAxel Kohlmeyer
pass the name of the python interpreter compatible with the python package to… 
Apr 14 2017
9a027a01daf8Richard Berger
Add Python 3 compatibility to PYTHON package 
Apr 12 2017
49dd9449b875Steve Plimpton
fix gcmc updates from Aidan, trimming of output for replica commands 
Apr 11 2017
5fe620663813Giacomo Fiorin
Update Colvars module to version 2017-03-10 
Mar 10 2017
e261bef7bba7Richard Berger
Spelling fixes in source files 
Mar 6 2017
90e5ae965d7fStan Moore
Add missing flags to Kokkos Makefile 
Feb 13 2017
33af7ab24874Stan Moore
Remove merge line 
Feb 13 2017
8f9b2aca06e7Stan Moore
Removing unused files in Kokkos lib 
Feb 13 2017
383da816c221Stan Moore
Updating Kokkos lib 
Feb 13 2017
d8bc590aaf1fsjplimp/GitHub
Merge pull request #327 from stanmoore1/kokkos_lib_update 
Jan 17 2017
7162cafdf5a5Stan Moore
Squelching output from Makefile 
Jan 10 2017
ee9e7cfbd5e3Stan Moore
Fixing Kokkos CUDA Makefile issue 
Jan 10 2017
7839c335da14Stan Moore
Fixing compile error with Kokkos CUDA Makefiles 
Jan 10 2017
c31f1e9f2252Steve Plimpton
add fix mscg command, example, lib 
Jan 9 2017
9250a55923caStan Moore
Adding enable_lambda to KOKKOS_CUDA_OPTIONS 
Jan 9 2017
a9f0b7d523faStan Moore
Updating Kokkos lib 
Jan 9 2017
b0263e87bbaaGiacomo Fiorin
Fix missing force with extended-Lagrangian mass 
Dec 27 2016
f553e230dbcbGiacomo Fiorin
Update Colvars library to version 2016-12-22 
Dec 27 2016
6ab716164b43Giacomo Fiorin
Fix seg fault for gyration collective variable 
Dec 27 2016
7a45c72b9735Giacomo Fiorin
Allow extended Lagrangian on non-scalar collective variables 
Dec 27 2016
182141b85005Giacomo Fiorin
Make SMP parallelism for Colvars optional 
Oct 24 2016
e02505c8cc33Giacomo Fiorin
Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH) 
Oct 24 2016
be2d155cef25Giacomo Fiorin
Minor changes and fixes not relevant to LAMMPS 
Oct 24 2016
c2430939809eGiacomo Fiorin
Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF 
Oct 24 2016
ad57a17f48c8Giacomo Fiorin
Add C-linkage wrapper for colvarscript (useful with ctypes) 
Oct 24 2016
019bc0ba0be2Axel Kohlmeyer
fix typos in Makefile.lammps for NetCDF support 
Oct 19 2016
27796b431ee5Axel Kohlmeyer
avoid distracting error output 
Oct 18 2016
2b47fa66533eAxel Kohlmeyer
update Makefile.lammps and add README according to suggestions by lars pastewka 
Oct 18 2016
4502d3276be4Axel Kohlmeyer
updated Makefile.lammps for NetCDF support based on suggestions from lars… 
Oct 18 2016
ecb03dd2dfdaAxel Kohlmeyer
import lammps-netcdf code as USER-NC-DUMP package 
Oct 12 2016
683689c80807Axel Kohlmeyer
revert to previous style conventions for size_t constants 
Oct 8 2016
e01e90eb965cAxel Kohlmeyer
workaround for double free issue when using USER-COLVARS with lammps code… 
Oct 8 2016
54fc194e5b33sjplimp/GitHub
Merge pull request #199 from akohlmey/small-changes 
Oct 6 2016
8ea063378eacA Bartok-Partay
add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with… 
Oct 6 2016
8809a603fb2dGiacomo Fiorin
Colvars update: issue a warning that cannot be ignored regarding total forces 
Oct 6 2016
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