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500 Commits

Author SHA1 Message Date
Axel Kohlmeyer 0427f6205e fix typo 2017-07-27 09:25:02 -04:00
Axel Kohlmeyer da7a5f55d3 Merge branch 'kim-install' into install-and-docs-reviewed 2017-07-26 19:32:55 -04:00
Axel Kohlmeyer f7a243a4d9 convert explicit copies back into symbolic links 2017-07-26 14:20:03 -04:00
Axel Kohlmeyer f0d286358e must not include system headers within 'extern "C"' blocks. breaks with MPICH 2017-07-26 14:02:02 -04:00
Axel Kohlmeyer 1b704bab18 Merge branch 'colvars-safer-makefiles' of https://github.com/giacomofiorin/lammps into colvars-quickfix 2017-07-20 15:59:23 -04:00
Giacomo Fiorin c98f6140e7 Change order of targets in Makefiles for Colvars 2017-07-20 15:49:31 -04:00
Giacomo Fiorin 5031f5b807 Comment out use by Colvars of Makefile.lammps from other packages 2017-07-20 15:48:10 -04:00
Axel Kohlmeyer 9d0d90c038 README clarification from giacomo 2017-07-20 15:25:27 -04:00
Axel Kohlmeyer 66154e8a8b avoid makefile failure, if LAMMPS has not been configured yet 2017-07-20 15:05:58 -04:00
Giacomo Fiorin ef9fb944c7 Detect number of processors for make 2017-07-20 10:53:08 -04:00
Giacomo Fiorin 187a80be77 Add forgotten decode() in Install.py 2017-07-19 22:21:49 -04:00
Axel Kohlmeyer 355aad9691 restore python3 support. this now can run with python 2.7.13 and 3.5.3. 2017-07-19 17:19:44 -04:00
Giacomo Fiorin ee6cac826e Update Colvars to version 2017-07-15 and support automated builds for it 2017-07-19 14:24:07 -04:00
Ryan S. Elliott f181a0bfab Update lib/kim/Install.py for phthon 2.7 conversion 2017-07-19 12:54:33 -05:00
Axel Kohlmeyer 81f342aafa fix variable name bug and synchronize with other ported Install.py files 2017-07-18 18:06:18 -04:00
Axel Kohlmeyer 7ccb0d37cd port USER-SMD folder. make voronoi consistent with it 2017-07-18 17:37:48 -04:00
Axel Kohlmeyer 03cd4c5255 ported lib/voronoi/Install.py to python 3.x and tested with 2.7 2017-07-18 17:16:10 -04:00
Richard Berger d7355801df Make KIM Install.py Python 3 compatible 2017-07-15 12:03:04 -05:00
Steve Plimpton 296e572e69 better Install.py script for KIM from Ryan Elliott 2017-07-14 16:25:16 -06:00
Ryan S. Elliott e30c5fc956 Fixed shebang and renamed to lib/kim/Install.py 2017-07-10 21:05:29 -05:00
Ryan S. Elliott c29e8fba9b Updated lib/kim/README file to go along with new install.py 2017-07-10 17:00:30 -05:00
Ryan S. Elliott 8d592f4b9e Finalized code for lib/kim/install.py 2017-07-10 16:43:23 -05:00
Ryan S. Elliott b0be8b24ea Further work on lib/kim/install.py 2017-07-06 15:50:03 -05:00
Ryan S. Elliott 16fc2d6fe1 Add install.py and update config for kim lib 2017-07-06 15:49:58 -05:00
sjplimp d3c90f3c14 Merge pull request #510 from akohlmey/collected-small-changes 
Collected small changes
 2017-06-15 11:12:14 -06:00
sjplimp 7227bc415d Merge pull request #526 from andeplane/vashishta_gpu 
Implemented pair style vashishta in GPU package
 2017-06-15 08:52:13 -06:00
Anders Hafreager d7646aeeed Fixed opencl error 2017-06-14 12:03:47 +02:00
Anders Hafreager 5f9341813d Removed debug output 2017-06-14 10:57:54 +02:00
Anders Hafreager 8441307185 Removed non-general CUDA-dir in makefile 2017-06-14 10:28:46 +02:00
Anders Hafreager 720af5c360 Added vashishta to OpenCL makefile 2017-06-14 10:27:52 +02:00
Anders Hafreager eeff0b8633 Added vashishta GPU package for NVidia 2017-06-14 10:24:16 +02:00
Axel Kohlmeyer 0ecdb99885 fix uninitialized data access as reported by @martok in #174 2017-06-08 13:50:17 -04:00
Stan Moore 00ce15d043 Remove tpls dir 2017-06-08 10:43:19 -06:00
Stan Moore 5c1d17d1c0 Updating Kokkos lib to v2.03.05 2017-06-08 10:42:08 -06:00
Richard Berger f8af7edf92 Merge remote-tracking branch 'upstream/master' into python_refactoring 2017-05-06 16:00:22 -04:00
sjplimp fbddfe2729 Merge pull request #455 from stanmoore1/kokkos_update 
Updating Kokkos library to version 2.03.00
 2017-05-04 11:23:39 -06:00
sjplimp dcc5472cba Merge pull request #452 from akohlmey/small-fixes-and-updates 
Small fixes and updates
 2017-05-04 11:23:23 -06:00
Steve Plimpton addd87c0f7 new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
Axel Kohlmeyer b8cb80b219 rename files in GPU library from cg_cmm to lj_sdk 2017-04-26 19:46:10 -04:00
Axel Kohlmeyer cd435c0c58 change references from cg_cmm to lj_sdk and from cmm to sdk 2017-04-26 19:44:25 -04:00
Stan Moore cc6104aeaf Merge branch 'master' into kokkos_update 2017-04-25 14:11:36 -06:00
Stan Moore 8910ec6e59 Updating Kokkos lib to 2.03.00 2017-04-25 13:48:51 -06:00
Axel Kohlmeyer 25e8ed63a2 whitespace cleanup in VMD plugin headers 2017-04-18 11:46:19 -04:00
Axel Kohlmeyer dee3536144 update VMD molfile plugin headers and move them to lib/molfile (where they belong) 2017-04-18 11:42:31 -04:00
Axel Kohlmeyer 3cbf4f3b58 correct logic bug in else branch of the conditional 2017-04-14 11:57:53 -04:00
Axel Kohlmeyer 6c2dd7ebb1 pass the name of the python interpreter compatible with the python package to 'make install-python' 2017-04-14 11:44:36 -04:00
Richard Berger 9a027a01da Add Python 3 compatibility to PYTHON package 2017-04-11 20:24:42 -04:00
Steve Plimpton 49dd9449b8 fix gcmc updates from Aidan, trimming of output for replica commands 2017-04-11 08:35:09 -06:00
Giacomo Fiorin 5fe6206638 Update Colvars module to version 2017-03-10 2017-03-10 09:16:58 -05:00
Richard Berger e261bef7bb Spelling fixes in source files 2017-03-05 18:30:39 -05:00