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822 Commits

Author SHA1 Message Date
Ryan S. Elliott b628e3b1b6 Update openkim.org urls in various places 2019-03-06 10:26:03 -06:00
Ryan S. Elliott 54e5c76333 Bump KIM API version to 2.0.1 2019-02-27 15:50:08 -06:00
Ryan S. Elliott e95cf4e917 Some various doc updates for kim-api support 2019-02-14 13:38:28 -06:00
Ryan S. Elliott 333154633b Merge branch 'master' into kim-v2-update 2019-02-14 13:29:50 -06:00
Axel Kohlmeyer 9ac908f05f
switch download server for voro++ from LBL to download.lammps.org, which seems much more reliable 2019-02-13 09:53:20 -05:00
Stan Moore 773476634b Update Kokkos library in LAMMPS to v2.8.00 2019-02-08 08:50:26 -07:00
Ryan S. Elliott 927dc262b2 Update CMake & Install.py for KIM API v2 2019-02-06 23:41:45 -06:00
Ryan S. Elliott d677335b23 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-02-03 12:45:44 -06:00
Ryan S. Elliott a9b0fb9e9d Some adjustments to kim Install.py 2019-02-03 12:43:48 -06:00
Stan Moore 64834e4a3d Update Kokkos library 2019-02-01 12:45:54 -07:00
Axel Kohlmeyer 8ee1fefe19 add pointer to README and Manual to help. 2019-01-31 18:46:43 -05:00
Axel Kohlmeyer 763dda64af update lib/gpu/README to current state 2019-01-31 18:45:17 -05:00
Axel Kohlmeyer 1465352454 some cleanups and small bugfixes to conform better with python conventions 2019-01-28 17:37:05 -05:00
Axel Kohlmeyer 0cae619320 increase portability by using python modules instead of subprocesses 2019-01-28 15:54:19 -05:00
Axel Kohlmeyer b7ab017a76 improve portability by using shutil.copyfile, os.path.join, and make -C 2019-01-28 17:44:46 +01:00
Axel Kohlmeyer 4fcfa4987a fix typo 2019-01-28 14:56:47 +01:00
Axel Kohlmeyer 53f600ea35 use enable all available plumed modules when using download/compile mode 2019-01-26 09:55:48 -05:00
Axel Kohlmeyer 53673cd99c fix typo 2019-01-20 16:01:34 -05:00
Ryan S. Elliott 23ce00f366 Merge remote-tracking branch 'lammps/master' into kim-v2-update 2019-01-16 21:49:14 -06:00
Axel Kohlmeyer 683f8854c2 a few more Install.py script changes. untested. 2019-01-15 23:02:49 -05:00
Axel Kohlmeyer f8a8704ef4 use os.path.join(), os.symlink(), shutile.copyfile() and tarfile module 2019-01-15 18:07:50 -05:00
Axel Kohlmeyer 1ae112e563 small tweaks and improved consistency for Install.py in lib/kim 2019-01-14 18:03:32 -05:00
Axel Kohlmeyer cea0855fe4 small programming style cleanup 2019-01-14 17:47:58 -05:00
Axel Kohlmeyer d01c28002f update plumed support to use newer version of the library 2019-01-14 17:47:36 -05:00
Axel Kohlmeyer 54679b69f4 add argparse support to Install.py for kim library 2019-01-14 17:40:18 -05:00
Axel Kohlmeyer dc5385b290 add argparse support to Install.py in message lib 2019-01-14 17:13:46 -05:00
Axel Kohlmeyer 659bec582e update Install.py for LATTE to use the argparse module 2019-01-14 16:54:44 -05:00
Axel Kohlmeyer 2604b60eb8 properly apply version flag 2019-01-14 16:29:07 -05:00
Axel Kohlmeyer 718428df68 add md5 sum check for Voro++ download via Install.py 2019-01-14 15:03:29 -05:00
Axel Kohlmeyer 4eb141391b add md5 sum check for Eigen3 download via Install.py 2019-01-14 15:03:07 -05:00
Axel Kohlmeyer 23ad82a074 add md5sum check for ScaFaCoS download via Install.py 2019-01-14 15:02:38 -05:00
Axel Kohlmeyer ef25afcedb update Install.py for ScaFaCoS to use argparse 2019-01-14 14:44:32 -05:00
Axel Kohlmeyer e4cf409d69 update default Eigen3 version to the latest release 2019-01-14 14:13:53 -05:00
Axel Kohlmeyer c3a15e221d use sys.exit() instead of the removed error() function 2019-01-14 14:13:40 -05:00
Axel Kohlmeyer 59559f74e6 make smd/Eigen library Install.py script use argparse module 2019-01-14 13:55:22 -05:00
Axel Kohlmeyer 1e1f754d0c make gpu library Install.py use argparse module 2019-01-14 12:52:21 -05:00
Axel Kohlmeyer 8d4bfa1aa7 port plumed and mscg Install.py files to use argparse 2019-01-14 12:52:21 -05:00
Axel Kohlmeyer 3aacea671e use argparse in colvars lib build 2019-01-14 12:52:21 -05:00
Axel Kohlmeyer 4e7329151d update generic Install.py script to use argparse 2019-01-14 12:52:21 -05:00
Axel Kohlmeyer aad8dd1462 use argparse for more consistent and robust argument parsing. 
this uses the code in PR #1244 as template. it supersedes the PR and thus closes #1244
 2019-01-14 12:52:21 -05:00
Ryan S. Elliott 6c0b100a53 Merge branch 'master' into kim-v2-update 2018-12-16 15:56:33 -06:00
Ryan S. Elliott b068690e13 Update for kim-api beta.3 release 2018-12-12 16:21:54 -06:00
Axel Kohlmeyer 02bdda0d05 Merge branch 'remove-reax-meam' into collected-post-stable-patches 2018-12-12 00:14:58 -05:00
Axel Kohlmeyer 0a610cb482 Merge branch 'sllod' into collected-post-stable-patches 2018-12-12 00:14:33 -05:00
Axel Kohlmeyer d15e4b1546
Merge branch 'master' into remove-reax-meam 2018-12-11 23:31:48 -05:00
Axel Kohlmeyer 8b5887bfb1 remove MEAM and REAX from lib folder 2018-12-10 12:05:29 -05:00
Axel Kohlmeyer fb08d3ea46 ignore MSCG build folder more generally 2018-12-10 11:25:24 -05:00
Axel Kohlmeyer 45b6b4bf52 Merge branch 'python-script-portability' into collected-post-stable-patches 2018-12-03 19:47:37 -05:00
Axel Kohlmeyer be721fe75a more Install.py refactoring 2018-12-03 19:47:10 -05:00
Axel Kohlmeyer 4168855ba3 reduce distracting nvcc (or rather ptxas) verbosity 2018-12-03 19:27:03 -05:00