fb4df86d3d
Merge pull request #1170 from akohlmey/fix-merge-sort
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Bug fix for merge sort by Jeffrey Frey
2018-10-29 18:47:50 -04:00
044507640f
include Plumed.h with full path
2018-10-29 06:52:19 -06:00
079134255d
make sure class member "list" is initialized to NULL in constructor
2018-10-29 03:49:25 -04:00
25b425dbb0
no need to import the PLMD namespace globally
2018-10-28 22:21:35 -04:00
bee2cb96fa
remove references to Plumed.cpp and Plumed.h
2018-10-28 22:18:27 -04:00
a662afe970
fully integrate USER-PLUMED package into conventional build
2018-10-28 21:37:33 -04:00
3a082e227e
remove obsolete and redundant files
2018-10-28 21:33:51 -04:00
54d728c0c7
reduce need for include files by adding forward declaration
2018-10-28 21:33:06 -04:00
ae499b980d
make Plumed.cpp obsolete in USER-PLUMED code by inserting it into fix_plumed.cpp
2018-10-28 21:32:47 -04:00
925d6d37b9
adjust header inclusion to current LAMMPS conventions
2018-10-28 21:32:01 -04:00
bdf3764905
update user-plumed Install.sh file to fit better into LAMMPS, adjust to changes in lib folder
2018-10-28 21:31:40 -04:00
174b180a41
remove file that is not present
2018-10-28 18:12:02 -04:00
f70af61b35
Added new version of Plumed wrapper
2018-10-28 09:27:22 +00:00
0a4007c55b
add parallel file read capability to ReadDump
2018-10-26 17:37:50 -06:00
85c8877aeb
make 2 copy of old read_dump and rerun for comparison to new
2018-10-26 17:31:42 -06:00
ff9f836be4
Merge remote-tracking branch 'upstream/master'
2018-10-26 22:01:05 +01:00
2e79d9f340
Merged Pablo's fixes into the plumed interface for lammps
2018-10-25 21:45:35 +01:00
0e213b80e9
reorder operations in init() to fix a bug with compute chunk/atom deleting a fix
2018-10-25 08:23:10 -06:00
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
da38ae0370
apply fix for merge sort from issue #1163 by @jtfrey and re-enable it
2018-10-23 08:57:33 -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
52cb8cf51b
Merge conflicts in fwgr.cpp fixed
2018-10-18 16:39:20 -06:00
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
