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16310 Commits

Author SHA1 Message Date
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
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 b20be581c1 update Eigen3 download to version 3.3.7 for CMake as well 2019-01-14 15:02:09 -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
Axel Kohlmeyer a5ce656c32
Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions 
Bond/react: limit number of reactions, bugfixes
 2019-01-13 10:26:06 -05:00
jrgissing b0af54ac37 bond/react:limit reaction occurrences 2019-01-13 00:07:03 -07:00
Jacob Gissinger 4ec21e1b31
Merge pull request #40 from lammps/master 
rebase
 2019-01-12 23:28:09 -07:00
Axel Kohlmeyer 3cbf009ce6
Merge pull request #1286 from jrgissing/bond_react-memory_correction 
Bond/react: memory correction
 2019-01-10 07:09:45 -05:00
jrgissing 8387b2953b bond_react:correctly delete internally-created fixes 2019-01-09 23:14:24 -07:00
Jacob Gissinger e82999ecb4
Merge pull request #39 from lammps/master 
rebase
 2019-01-09 22:17:33 -07:00
Axel Kohlmeyer 61c36dd768
Merge pull request #1277 from stanmoore1/kk_reax_bugfix 
Fix memory issue in Kokkos Reax
 2019-01-07 14:36:22 -05:00
Stan Moore 7fe7dd95d0 Fix memory issue in pair_reaxc_kokkos 2019-01-07 12:09:36 -07:00
Axel Kohlmeyer 06f9933c55
Merge pull request #1276 from akohlmey/rename-lebedva-sources 
Rename pair style lebedeva/z sources
 2019-01-07 11:32:54 -05:00
Axel Kohlmeyer 98e0d6eab2 rename sources for pair style lebedeva to be consistent with style name 2019-01-06 21:42:08 -05:00
Axel Kohlmeyer 5ec9623294
Merge pull request #1274 from lammps/rerun-doc 
add parallel dump file info to rerun doc page
 2019-01-06 21:36:56 -05:00
Axel Kohlmeyer 43edcf4c02
Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow 
Bond/react: check for molecule template topology overflow
 2019-01-06 21:36:13 -05:00
jrgissing 9ae84bc367 bond/react: check template for topology overflow 2019-01-06 17:07:35 -07:00
Jacob Gissinger ca6c1c4b41
Merge pull request #38 from lammps/master 
rebase
 2019-01-06 16:58:33 -07:00
Steve Plimpton 0cc9a445e8 add parallel dump file info to rerun doc page 2019-01-04 17:09:11 -07:00
Axel Kohlmeyer c26b2078ee
Merge pull request #1271 from akohlmey/next-patch-release 
Patch release 4 January 2019
 2019-01-03 22:28:55 -05:00
Axel Kohlmeyer 856c325ac4
Merge pull request #1273 from akohlmey/rename-lebedeva 
Rename pair style lebedeva to lebedeva/z
 2019-01-03 19:43:08 -05:00
Axel Kohlmeyer 7323179de3 rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z 2019-01-03 17:30:16 -05:00
Axel Kohlmeyer 19e12aada5 Patch release 4 January 2019 2019-01-03 13:44:18 -05:00
Axel Kohlmeyer abcba913ab
Merge pull request #1242 from akohlmey/collected-post-stable-patches 
Collected post stable patches
 2019-01-03 13:20:28 -05:00
Axel Kohlmeyer fd18660463 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-29 17:08:32 -05:00
Axel Kohlmeyer 1991ff6c48 consistent formatting: replace "if( XXX)" with "if (XXX)" 2018-12-29 17:08:12 -05:00
Axel Kohlmeyer f25bfd5931 consistent formatting: replace "if( XXX )" with "if (XXX)" 2018-12-29 17:04:28 -05:00