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4784506ba9
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Remove unused function in rand_pool_wrap_kokkos
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2017-08-23 15:02:26 -06:00 |
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270abff2a2
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Fix compile error for CUDA in pair_exp6_rx_kokkos
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2017-08-23 14:59:19 -06:00 |
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b6c93f96cf
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Merge pull request #629 from stanmoore1/kokkos_update
Update Kokkos library to v2.04.00
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2017-08-23 14:39:42 -06:00 |
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7b7a5076d0
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Merge pull request #624 from akohlmey/compute-fragment
Add computes fragment/atom and aggregate/atom
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2017-08-23 14:14:33 -06:00 |
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1536eb5de5
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Merge pull request #630 from akohlmey/moltemplate-update
Update for moltemplate to version 2017-8-22
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2017-08-23 14:13:07 -06:00 |
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f7a0a6eb70
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Merge pull request #622 from akohlmey/collected-small-fixes
Collected small fixes
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2017-08-23 14:12:45 -06:00 |
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d80a6cbd31
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Merge pull request #621 from lammps/user-meso
new USER-MESO package
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2017-08-23 14:12:18 -06:00 |
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c4b37039ab
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Merge pull request #619 from jrgissing/molecule_maxspecial
molecule maxspecial value corrected when specials autogenerated
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2017-08-23 14:11:47 -06:00 |
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b52efa2850
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add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
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2017-08-23 15:28:27 -04:00 |
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e88ff8d6f9
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correct embedded help for GPU lib Install.py
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2017-08-23 15:20:30 -04:00 |
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97edf90a73
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update fix qeq docs for the new, more flexible parameter file format
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2017-08-23 11:22:09 -04:00 |
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12150ffa73
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add moltemplate version 2017-8-22
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2017-08-23 07:54:56 -04:00 |
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57aafba7c3
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remove old moltemplate version
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2017-08-23 07:54:05 -04:00 |
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cdfb1aa043
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make links unique, fix doc format warnings and add entries to administrative files
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2017-08-23 00:39:52 -04:00 |
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b80752a40c
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restore changes to read_data docs, that would have been lost due to merging an outdated version
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2017-08-23 00:01:19 -04:00 |
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79d5ca669d
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fix issues indicated by compiler warnings
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2017-08-22 23:46:32 -04:00 |
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26c15140be
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add USER-MESO files to .gitignore
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2017-08-22 23:46:09 -04:00 |
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5c985946d5
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Merge branch 'master' into USER-DPD_kokkos
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2017-08-22 13:50:19 -06:00 |
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090c792d90
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Update Kokkos library to v2.04.00
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2017-08-22 13:42:02 -06:00 |
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c5ccbbeea7
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cmake: fix 'make test'
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2017-08-22 07:13:04 -06:00 |
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e2a1b666be
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Merge remote-tracking branch 'junghans/cmake_flags_summary' into cmake_improvements
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2017-08-21 20:54:24 -04:00 |
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ad0ecfa507
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Merge remote-tracking branch 'junghans/lammps_suffix' into cmake_improvements
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2017-08-21 20:53:53 -04:00 |
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cf3f15b0a5
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cmake: make h5md includes local
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2017-08-21 15:04:03 -06:00 |
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5fcc19777c
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cmake: fix molfile compile
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2017-08-21 14:24:00 -06:00 |
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1f4c550f9f
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cmake: make awpmd includes local
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2017-08-21 13:09:52 -06:00 |
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24c00b1f7a
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fix typo
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2017-08-21 13:12:48 -04:00 |
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5a0c3aea8a
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add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom
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2017-08-21 13:12:43 -04:00 |
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c8aa06b959
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cmake: build libs separate
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2017-08-21 11:12:36 -06:00 |
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bdccdbf2c2
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cmake: make linker flags more clear
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2017-08-21 10:20:56 -06:00 |
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6d86697b3f
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cmake: move option in user options block
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2017-08-21 10:18:20 -06:00 |
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d1a0c040c9
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add initializers for nmatch/nwant variables in molecule file parser
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2017-08-20 23:28:13 -04:00 |
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892a3f8609
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cmake: make _ in LAMMPS_MACHINE implicit
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2017-08-20 09:39:51 -06:00 |
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de5883b7bb
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cmake: LAMMPS_SUFFIX -> LAMMPS_MACHINE
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2017-08-20 09:27:12 -06:00 |
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b1615d1839
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cmake: print flag summary
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2017-08-20 09:17:49 -06:00 |
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aef2416ece
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Simplify CMake script
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2017-08-20 10:49:30 -04:00 |
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00a78cfa1a
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cmake: add LAMMPS_SUFFIX
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2017-08-20 08:30:09 -06:00 |
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f5b8f722ee
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remove non-portable non-ascii blanks from fix wall/ees docs
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2017-08-20 10:09:21 -04:00 |
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39e51df2c0
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add missing entry in pdf manual
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2017-08-20 10:02:11 -04:00 |
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c895df73d6
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skip over disabled bonds
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2017-08-20 09:49:01 -04:00 |
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4dc1195cd8
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add docs for compute fragment/atom
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2017-08-20 09:41:49 -04:00 |
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35fd82b602
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trim unneeded includes
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2017-08-20 09:19:04 -04:00 |
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c5ce3ffe60
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use list of bonds per atom instead of bondlist, as that will work with shake as well
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2017-08-20 09:18:04 -04:00 |
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c9d41dbb47
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Ignore installed package files when using cmake
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2017-08-19 06:33:27 -04:00 |
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1a80d4bc13
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Remove style files in src dir while running cmake
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2017-08-19 05:55:51 -04:00 |
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aa1ce09b12
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more cleanup, checks and generalization of QEQ parameter file parsing
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2017-08-18 20:03:47 -04:00 |
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f945d4567d
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new USER-MESO package
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2017-08-18 17:33:42 -06:00 |
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44ccdb86df
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add checks when reading QEQ parameter file to avoid segfaults and memory corruption on incorrect files
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2017-08-18 19:24:39 -04:00 |
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2e6a928aa3
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ignore file recently added to USER-INTEL
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2017-08-18 19:23:33 -04:00 |
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6f66e6c454
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add new compute fragment/atom
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2017-08-18 19:07:32 -04:00 |
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822bffdfae
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Merge pull request #1 from amilumas/temper_npt
Temper_NPT and example
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2017-08-18 15:29:59 -04:00 |
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