lammps/libmaster
lammps/lib
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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b7b1257b0146 | Axel Kohlmeyer | remove attempts to use urllib and use curl for all downloading. restore… | Aug 8 2017 | |||
30431d4edb77 | Axel Kohlmeyer | rework Install.py for gpu library. make it consistent with other lib folders… | Aug 8 2017 | |||
c53a84a967c0 | Axel Kohlmeyer | update README file for lib/mscg | Aug 8 2017 | |||
d2b0c287d26e | Axel Kohlmeyer | add local makefile overrides to be compatible with standard suffixes | Aug 8 2017 | |||
b3244f9c9807 | Axel Kohlmeyer | more lib compilation updates | Aug 8 2017 | |||
8bba29d91e11 | Axel Kohlmeyer | more lib installation cleanup | Aug 7 2017 | |||
135b1650f11c | Axel Kohlmeyer | revamp of library builds | Aug 7 2017 | |||
163ed276181a | Axel Kohlmeyer | update .gitignore | Aug 4 2017 | |||
23ca0099f7ab | Axel Kohlmeyer | more updates to kim/Install.py to restore missing functionality and align with… | Aug 4 2017 | |||
9bfd9267fabb | Axel Kohlmeyer | update and automate the QUIP configuration so that no environment variables are… | Jul 28 2017 | |||
3ebf561e0dea | Axel Kohlmeyer | remove tarball after unpacking | Jul 28 2017 | |||
ffb778cf9b25 | Axel Kohlmeyer | make Install.py for lib/smd and lib/voronoi consistent | Jul 28 2017 | |||
f3850da9fe9d | Axel Kohlmeyer | clean up makefiles provide "serial" and "mpi" targets for atc and awpmd | Jul 28 2017 | |||
e7d9aabca6ba | Axel Kohlmeyer | Merge branch 'kim-install' into install-and-docs-reviewed | Jul 28 2017 | |||
c494ec35e242 | Axel Kohlmeyer | correct symbolic links to shared Install.py file | Jul 27 2017 | |||
acf6d54ec170 | Axel Kohlmeyer | python3 port, yet untested | Jul 27 2017 | |||
0427f6205ec5 | Axel Kohlmeyer | fix typo | Jul 27 2017 | |||
da7a5f55d3e4 | Axel Kohlmeyer | Merge branch 'kim-install' into install-and-docs-reviewed | Jul 27 2017 | |||
715c797df051 | Axel Kohlmeyer | simplify Install.py for voronoi | Jul 26 2017 | |||
fd6e11f8217a | Axel Kohlmeyer | convert copies of Install.py files to symlinks | Jul 26 2017 | |||
f7a243a4d9ee | Axel Kohlmeyer | convert explicit copies back into symbolic links | Jul 26 2017 | |||
f0d286358ea0 | Axel Kohlmeyer | must not include system headers within 'extern "C"' blocks. breaks with MPICH | Jul 26 2017 | |||
1b704bab18ba | Axel Kohlmeyer | Merge branch 'colvars-safer-makefiles' of https://github. | Jul 20 2017 | |||
c98f6140e755 | Giacomo Fiorin | Change order of targets in Makefiles for Colvars | Jul 20 2017 | |||
5031f5b8079c | Giacomo Fiorin | Comment out use by Colvars of Makefile.lammps from other packages | Jul 20 2017 | |||
9d0d90c03860 | Axel Kohlmeyer | README clarification from giacomo | Jul 20 2017 | |||
66154e8a8b31 | Axel Kohlmeyer | avoid makefile failure, if LAMMPS has not been configured yet | Jul 20 2017 | |||
84065dde2112 | Ryan S. Elliott | Refactor lib/kim/Install.py; works with phtyon 3 2.7 | Jul 20 2017 | |||
ef9fb944c727 | Giacomo Fiorin | Detect number of processors for make | Jul 20 2017 | |||
187a80be7738 | Giacomo Fiorin | Add forgotten decode() in Install.py | Jul 20 2017 | |||
355aad969166 | Axel Kohlmeyer | restore python3 support. this now can run with python 2.7.13 and 3.5.3. | Jul 19 2017 | |||
ee6cac826e65 | Giacomo Fiorin | Update Colvars to version 2017-07-15 and support automated builds for it | Jul 19 2017 | |||
f181a0bfabbb | Ryan S. Elliott | Update lib/kim/Install.py for phthon 2.7 conversion | Jul 19 2017 | |||
81f342aafa23 | Axel Kohlmeyer | fix variable name bug and synchronize with other ported Install.py files | Jul 19 2017 | |||
7ccb0d37cdd6 | Axel Kohlmeyer | port USER-SMD folder. make voronoi consistent with it | Jul 18 2017 | |||
03cd4c525557 | Axel Kohlmeyer | ported lib/voronoi/Install.py to python 3.x and tested with 2.7 | Jul 18 2017 | |||
d7355801dff5 | Richard Berger | Make KIM Install.py Python 3 compatible | Jul 15 2017 | |||
296e572e6998 | Steve Plimpton | better Install.py script for KIM from Ryan Elliott | Jul 15 2017 | |||
e30c5fc9560c | Ryan S. Elliott | Fixed shebang and renamed to lib/kim/Install.py | Jul 11 2017 | |||
c29e8fba9bd0 | Ryan S. Elliott | Updated lib/kim/README file to go along with new install.py | Jul 11 2017 | |||
8d592f4b9e43 | Ryan S. Elliott | Finalized code for lib/kim/install.py | Jul 10 2017 | |||
b0be8b24eac9 | Ryan S. Elliott | Further work on lib/kim/install.py | Jul 6 2017 | |||
16fc2d6fe179 | Ryan S. Elliott | Add install.py and update config for kim lib | Jul 6 2017 | |||
d3c90f3c14dd | sjplimp/GitHub | Merge pull request #510 from akohlmey/collected-small-changes | Jun 15 2017 | |||
7227bc415d00 | sjplimp/GitHub | Merge pull request #526 from andeplane/vashishta_gpu | Jun 15 2017 | |||
d7646aeeed78 | Anders Hafreager | Fixed opencl error | Jun 14 2017 | |||
5f9341813ddf | Anders Hafreager | Removed debug output | Jun 14 2017 | |||
8441307185f1 | Anders Hafreager | Removed non-general CUDA-dir in makefile | Jun 14 2017 | |||
720af5c3607f | Anders Hafreager | Added vashishta to OpenCL makefile | Jun 14 2017 | |||
eeff0b863323 | Anders Hafreager | Added vashishta GPU package for NVidia | Jun 14 2017 | |||
0ecdb998856b | Axel Kohlmeyer | fix uninitialized data access as reported by @martok in #174 | Jun 8 2017 | |||
00ce15d043fa | Stan Moore | Remove tpls dir | Jun 8 2017 | |||
5c1d17d1c031 | Stan Moore | Updating Kokkos lib to v2.03.05 | Jun 8 2017 | |||
f8af7edf927b | Richard Berger | Merge remote-tracking branch 'upstream/master' into python_refactoring | May 6 2017 | |||
fbddfe2729a2 | sjplimp/GitHub | Merge pull request #455 from stanmoore1/kokkos_update | May 4 2017 | |||
dcc5472cba99 | sjplimp/GitHub | Merge pull request #452 from akohlmey/small-fixes-and-updates | May 4 2017 | |||
addd87c0f7a4 | Steve Plimpton | new Section package and start doc pages and build scripts | May 4 2017 | |||
b8cb80b219b8 | Axel Kohlmeyer | rename files in GPU library from cg_cmm to lj_sdk | Apr 27 2017 | |||
cd435c0c58fe | Axel Kohlmeyer | change references from cg_cmm to lj_sdk and from cmm to sdk | Apr 27 2017 | |||
cc6104aeaf32 | Stan Moore | Merge branch 'master' into kokkos_update | Apr 25 2017 | |||
8910ec6e594c | Stan Moore | Updating Kokkos lib to 2.03.00 | Apr 25 2017 | |||
25e8ed63a236 | Axel Kohlmeyer | whitespace cleanup in VMD plugin headers | Apr 18 2017 | |||
dee353614420 | Axel Kohlmeyer | update VMD molfile plugin headers and move them to lib/molfile (where they… | Apr 18 2017 | |||
3cbf4f3b5812 | Axel Kohlmeyer | correct logic bug in else branch of the conditional | Apr 14 2017 | |||
6c2dd7ebb17c | Axel Kohlmeyer | pass the name of the python interpreter compatible with the python package to… | Apr 14 2017 | |||
9a027a01daf8 | Richard Berger | Add Python 3 compatibility to PYTHON package | Apr 12 2017 | |||
49dd9449b875 | Steve Plimpton | fix gcmc updates from Aidan, trimming of output for replica commands | Apr 11 2017 | |||
5fe620663813 | Giacomo Fiorin | Update Colvars module to version 2017-03-10 | Mar 10 2017 | |||
e261bef7bba7 | Richard Berger | Spelling fixes in source files | Mar 6 2017 | |||
90e5ae965d7f | Stan Moore | Add missing flags to Kokkos Makefile | Feb 13 2017 | |||
33af7ab24874 | Stan Moore | Remove merge line | Feb 13 2017 | |||
8f9b2aca06e7 | Stan Moore | Removing unused files in Kokkos lib | Feb 13 2017 | |||
383da816c221 | Stan Moore | Updating Kokkos lib | Feb 13 2017 | |||
d8bc590aaf1f | sjplimp/GitHub | Merge pull request #327 from stanmoore1/kokkos_lib_update | Jan 17 2017 | |||
7162cafdf5a5 | Stan Moore | Squelching output from Makefile | Jan 10 2017 | |||
ee9e7cfbd5e3 | Stan Moore | Fixing Kokkos CUDA Makefile issue | Jan 10 2017 | |||
7839c335da14 | Stan Moore | Fixing compile error with Kokkos CUDA Makefiles | Jan 10 2017 | |||
c31f1e9f2252 | Steve Plimpton | add fix mscg command, example, lib | Jan 9 2017 | |||
9250a55923ca | Stan Moore | Adding enable_lambda to KOKKOS_CUDA_OPTIONS | Jan 9 2017 | |||
a9f0b7d523fa | Stan Moore | Updating Kokkos lib | Jan 9 2017 | |||
b0263e87bbaa | Giacomo Fiorin | Fix missing force with extended-Lagrangian mass | Dec 27 2016 | |||
f553e230dbcb | Giacomo Fiorin | Update Colvars library to version 2016-12-22 | Dec 27 2016 | |||
6ab716164b43 | Giacomo Fiorin | Fix seg fault for gyration collective variable | Dec 27 2016 | |||
7a45c72b9735 | Giacomo Fiorin | Allow extended Lagrangian on non-scalar collective variables | Dec 27 2016 | |||
182141b85005 | Giacomo Fiorin | Make SMP parallelism for Colvars optional | Oct 24 2016 | |||
e02505c8cc33 | Giacomo Fiorin | Add ensemble-biased metadynamics (Fabrizio Marinelli, NIH) | Oct 24 2016 | |||
be2d155cef25 | Giacomo Fiorin | Minor changes and fixes not relevant to LAMMPS | Oct 24 2016 | |||
c2430939809e | Giacomo Fiorin | Fix wall forces and subtractAppliedForce for extended-Lagrangian ABF | Oct 24 2016 | |||
ad57a17f48c8 | Giacomo Fiorin | Add C-linkage wrapper for colvarscript (useful with ctypes) | Oct 24 2016 | |||
019bc0ba0be2 | Axel Kohlmeyer | fix typos in Makefile.lammps for NetCDF support | Oct 19 2016 | |||
27796b431ee5 | Axel Kohlmeyer | avoid distracting error output | Oct 18 2016 | |||
2b47fa66533e | Axel Kohlmeyer | update Makefile.lammps and add README according to suggestions by lars pastewka | Oct 18 2016 | |||
4502d3276be4 | Axel Kohlmeyer | updated Makefile.lammps for NetCDF support based on suggestions from lars… | Oct 18 2016 | |||
ecb03dd2dfda | Axel Kohlmeyer | import lammps-netcdf code as USER-NC-DUMP package | Oct 12 2016 | |||
683689c80807 | Axel Kohlmeyer | revert to previous style conventions for size_t constants | Oct 8 2016 | |||
e01e90eb965c | Axel Kohlmeyer | workaround for double free issue when using USER-COLVARS with lammps code… | Oct 8 2016 | |||
54fc194e5b33 | sjplimp/GitHub | Merge pull request #199 from akohlmey/small-changes | Oct 6 2016 | |||
8ea063378eac | A Bartok-Partay | add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with… | Oct 6 2016 | |||
8809a603fb2d | Giacomo Fiorin | Colvars update: issue a warning that cannot be ignored regarding total forces | Oct 6 2016 | |||
969d3cf4b0c4 | Giacomo Fiorin | Colvars update: make ABF check that the colvar isn't using already… | Oct 6 2016 |
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