7069b52a44
Merge pull request #1172 from akohlmey/next-patch-release
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Patch release 24 October 2018
2018-10-23 18:08:38 -04:00
b6b6270716
fix bug reported in issue #1173
2018-10-23 11:58:00 -04:00
0293dee9b2
patch 24Oct2018
2018-10-23 11:03:51 -04:00
6107f00e9d
Merge pull request #1164 from akohlmey/fix-halt-for-minimize
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Enable use of fix halt for minimizations
2018-10-23 10:35:26 -04:00
1d38f2d725
Merge pull request #1165 from akohlmey/refactor-kspace-base-class
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Refactor kspace base class to have a settings() method
2018-10-23 10:35:12 -04:00
4a5c14f60d
Merge pull request #1148 from akohlmey/deprecated-styles
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Implement dummy classes for deprecated and removed styles
2018-10-23 10:34:58 -04:00
527ec61586
Merge pull request #1169 from akohlmey/kokkos-parallel-for-workaround
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Workaround for parallel_for() compilation issue with newer GNU compilers
2018-10-22 11:17:47 -04:00
76a2a9ab0a
Fixed normalization error for ordinate degree
2018-10-20 17:16:47 -06:00
8223f5e0a3
Eliminated another initialization error and tweaked rdf-adf example
2018-10-20 16:46:45 -06:00
8aecefe233
fix uninitialized data bug in compute adf
2018-10-20 08:12:19 -04:00
348febdf4b
work around for parallel_for() compilation issue with newer compilers
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apparently, data items used inside parallel_for() constructs have
rather strict requirements on const-ness, which is enforced by
newer GNU compilers. As a workaround we construct explicit const
copies of those class instances. This closes #1045
2018-10-20 02:54:48 -04:00
3a735d15d4
Added compute_rdf.cpp
2018-10-19 18:43:04 -06:00
04a4a29fcf
Creatd new compute ADF for angular distribution function
2018-10-19 18:36:11 -06:00
8cd70f7d78
fix triclinic rounding bug for lib interface as well
2018-10-19 15:27:38 -06:00
01c3ab5979
update embedded command line help summary string for new feature
2018-10-19 16:49:06 -04:00
709013be5a
harden code against buffer overflows
2018-10-19 16:48:37 -04:00
db32373b32
fix some typos caused by trusting emacs' smart case-preserving replace too much
2018-10-19 16:11:13 -04:00
9d7c4ac5f2
add depreacted kspace style
2018-10-19 16:01:26 -04:00
0ec94b2ad6
replace non-ASCII character
2018-10-19 16:01:13 -04:00
83c830fd8a
port kspace refactor to GPU and KOKKOS package
2018-10-19 15:47:00 -04:00
3a4bef351c
refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug
2018-10-19 15:32:29 -04:00
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
80e0dddae0
use min_post_force() method to hook fix halt into minimization
2018-10-19 14:08:25 -04:00
cc6f1be82d
first attempt to port fix halt to minimizations
2018-10-19 07:26:49 -04:00
9090fd0255
propagate the kspace change to a the first few kspace styles
2018-10-18 16:31:17 -04:00
7deb1df2b6
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
d9dd80b368
added -restart2dump command-line option
2018-10-18 14:24:48 -06:00
dcde84eb53
bug fix for create_atoms single remap and triclinic
2018-10-18 11:22:51 -06:00
7bb5821baf
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
2b0e474729
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
65ebbdada3
add DEPRECATED compute style
2018-10-17 16:05:10 -04:00
b71f530bd0
make default style name for deprecated styles uppercase, so it is considered internal
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also consolidate the writeout message across styles into a single convenience function
2018-10-17 16:04:52 -04:00
2273604533
resolve portability issues to windows w.r.t. fixed width integer types
2018-10-16 13:49:06 -04:00
bea0a3091d
Fix to allow suffix and pair hybrid to work together with USER-INTEL.
2018-10-15 10:25:39 -07:00
7968d2ed22
Merge pull request #1155 from athomps/sna-atom-leakfix2
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Fixed a segfault introduced by memory-leak fix (#1125 )
2018-10-12 13:01:15 -04:00
382e91cf5b
Merge pull request #1156 from wmbrownIntel/user-intel-hybrid
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Adding hybrid support to USER-INTEL package + EAM/intel bug fix
2018-10-12 12:35:36 -04:00
ce63a22783
Merge pull request #1157 from wmbrownIntel/user-intel-makefiles
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Changes to intel Makefiles to make use of MKL consistent.
2018-10-12 12:32:28 -04:00
8224c89f93
Revert size_velocity change in atom_vec_dpd_kokkos
2018-10-11 16:38:44 -06:00
a223338b47
Fix hang with Kokkos and USER-DPD examples
2018-10-11 16:32:44 -06:00
8eb74d8fb3
Add missing Kokkos pack/unpack comm vel functions
2018-10-11 13:21:44 -06:00
e5c6b6987a
Merge branch 'master' of github.com:lammps/lammps into granular-kokkos
2018-10-11 13:14:25 -06:00
8cbee78725
Changes to intel Makefiles to make use of MKL consistent.
2018-10-11 05:46:40 -07:00
c37deebffa
Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.
2018-10-11 05:12:00 -07:00
c142288eb3
Fixed a segfault introduced by memory-leak fix
2018-10-10 17:24:14 -06:00
a1266a1a1e
Fix compile error with copysign function
2018-10-10 14:19:23 -06:00
7cce002cf9
Makefile fix from the mailing list
2018-10-10 14:18:24 -06:00
2def00d4c9
Add missing files to .gitignore
2018-10-10 14:18:00 -06:00
3d0722b974
Merge branch 'master' of github.com:lammps/lammps into granular-kokkos
2018-10-10 10:43:54 -06:00
747f72aca2
Merge branch 'granular-kokkos' of https://github.com/valleymouth/lammps into granular-kokkos
2018-10-10 09:53:15 +01:00
1b76e14224
Merge pull request #1151 from akohlmey/next-patch-release
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update version number for next patch release
2018-10-10 02:20:50 +02:00
