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acf6d54ec1
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python3 port, yet untested
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2017-07-27 09:25:39 -04:00 |
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0427f6205e
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fix typo
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2017-07-27 09:25:02 -04:00 |
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da7a5f55d3
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Merge branch 'kim-install' into install-and-docs-reviewed
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2017-07-26 19:32:55 -04:00 |
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715c797df0
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simplify Install.py for voronoi
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2017-07-26 15:14:12 -04:00 |
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fd6e11f821
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convert copies of Install.py files to symlinks
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2017-07-26 14:29:52 -04:00 |
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f7a243a4d9
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convert explicit copies back into symbolic links
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2017-07-26 14:20:03 -04:00 |
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f0d286358e
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must not include system headers within 'extern "C"' blocks. breaks with MPICH
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2017-07-26 14:02:02 -04:00 |
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bc446bb8b0
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Merge branch 'master' into USER-DPD_kokkos_testing
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2017-07-25 12:12:30 -06:00 |
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aa60ef6ed8
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Cleaned up 3-body kernels, reverted some mistaken changes to vashishta
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2017-07-23 00:08:55 -05:00 |
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a71f5a0c20
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Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases
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2017-07-22 22:57:37 -05:00 |
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3d1d0c58c7
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Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu.
There is a unresolved bug for neigh no with tpa > 1 with BaseThree, enforce tpa = 1 for neigh no in BaseThree for now.
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2017-07-21 12:08:04 -05:00 |
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1b704bab18
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Merge branch 'colvars-safer-makefiles' of https://github.com/giacomofiorin/lammps into colvars-quickfix
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2017-07-20 15:59:23 -04:00 |
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c98f6140e7
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Change order of targets in Makefiles for Colvars
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2017-07-20 15:49:31 -04:00 |
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5031f5b807
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Comment out use by Colvars of Makefile.lammps from other packages
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2017-07-20 15:48:10 -04:00 |
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9d0d90c038
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README clarification from giacomo
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2017-07-20 15:25:27 -04:00 |
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66154e8a8b
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avoid makefile failure, if LAMMPS has not been configured yet
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2017-07-20 15:05:58 -04:00 |
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84065dde21
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Refactor lib/kim/Install.py; works with phtyon 3 2.7
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2017-07-20 12:02:50 -05:00 |
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ef9fb944c7
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Detect number of processors for make
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2017-07-20 10:53:08 -04:00 |
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187a80be77
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Add forgotten decode() in Install.py
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2017-07-19 22:21:49 -04:00 |
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355aad9691
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restore python3 support. this now can run with python 2.7.13 and 3.5.3.
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2017-07-19 17:19:44 -04:00 |
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ee6cac826e
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Update Colvars to version 2017-07-15 and support automated builds for it
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2017-07-19 14:24:07 -04:00 |
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f181a0bfab
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Update lib/kim/Install.py for phthon 2.7 conversion
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2017-07-19 12:54:33 -05:00 |
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81f342aafa
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fix variable name bug and synchronize with other ported Install.py files
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2017-07-18 18:06:18 -04:00 |
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7ccb0d37cd
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port USER-SMD folder. make voronoi consistent with it
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2017-07-18 17:37:48 -04:00 |
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03cd4c5255
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ported lib/voronoi/Install.py to python 3.x and tested with 2.7
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2017-07-18 17:16:10 -04:00 |
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d7355801df
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Make KIM Install.py Python 3 compatible
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2017-07-15 12:03:04 -05:00 |
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296e572e69
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better Install.py script for KIM from Ryan Elliott
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2017-07-14 16:25:16 -06:00 |
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cdac5f496c
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Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs for vashishta gpu style
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2017-07-11 00:13:56 -05:00 |
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8c9db3ea00
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Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles
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2017-07-10 23:50:21 -05:00 |
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e30c5fc956
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Fixed shebang and renamed to lib/kim/Install.py
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2017-07-10 21:05:29 -05:00 |
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c29e8fba9b
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Updated lib/kim/README file to go along with new install.py
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2017-07-10 17:00:30 -05:00 |
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8d592f4b9e
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Finalized code for lib/kim/install.py
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2017-07-10 16:43:23 -05:00 |
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ea2b01e83b
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Refactored 3-body gpu styles to remove code duplication
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2017-07-08 20:17:31 -05:00 |
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34fe2273f6
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Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu
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2017-07-08 14:59:48 -05:00 |
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77c60189b8
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Minor cleanups for tersoff/gpu
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2017-07-08 14:43:53 -05:00 |
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1c6533e53d
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Working on short neighbor list for tersoff/gpu
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2017-07-08 14:15:26 -05:00 |
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68206079da
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Supported short neighbor lists for 3-body kernels in sw/gpu and vashishta/gpu
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2017-07-07 16:47:24 -05:00 |
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b0be8b24ea
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Further work on lib/kim/install.py
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2017-07-06 15:50:03 -05:00 |
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16fc2d6fe1
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Add install.py and update config for kim lib
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2017-07-06 15:49:58 -05:00 |
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da0dcbe0bb
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Updating to master
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2017-06-19 10:56:24 -06:00 |
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d3c90f3c14
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Merge pull request #510 from akohlmey/collected-small-changes
Collected small changes
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2017-06-15 11:12:14 -06:00 |
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7227bc415d
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Merge pull request #526 from andeplane/vashishta_gpu
Implemented pair style vashishta in GPU package
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2017-06-15 08:52:13 -06:00 |
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d7646aeeed
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Fixed opencl error
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2017-06-14 12:03:47 +02:00 |
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5f9341813d
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Removed debug output
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2017-06-14 10:57:54 +02:00 |
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8441307185
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Removed non-general CUDA-dir in makefile
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2017-06-14 10:28:46 +02:00 |
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720af5c360
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Added vashishta to OpenCL makefile
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2017-06-14 10:27:52 +02:00 |
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eeff0b8633
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Added vashishta GPU package for NVidia
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2017-06-14 10:24:16 +02:00 |
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0ecdb99885
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fix uninitialized data access as reported by @martok in #174
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2017-06-08 13:50:17 -04:00 |
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00ce15d043
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Remove tpls dir
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2017-06-08 10:43:19 -06:00 |
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5c1d17d1c0
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Updating Kokkos lib to v2.03.05
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2017-06-08 10:42:08 -06:00 |
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