31cbccda85
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
a20d58312d
add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells
2019-03-25 12:25:50 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
f65b06de0e
dump_modify maxfiles tweak
2018-05-11 15:54:16 -06:00
075598b405
port dump_modify maxfiles option to COMPRESS and MPIIO package
2018-05-10 23:44:27 -04:00
7780d92823
implement 'dump_modify maxfiles' feature as discussed
2018-05-10 23:25:26 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a19e8fb269
Merge branch 'master' into resetids
2018-03-30 09:15:24 -06:00
5fd17670b1
new reset_ids command and dump_modify delay option
2018-03-28 11:31:35 -06:00
2aef3a0e96
new dump_modify refresh and compute displace/atom refresh commands for incremental dump files
2018-03-27 14:37:04 -06:00
8d384b9149
whitespace cleanup
2017-10-02 15:03:48 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
c1b0b1b3f9
restore old qsort() based code and add preprocessor directives to switch
...
-DLMP_USE_LIBC_QSORT will use qsort() from libc to sort (requires static/global variables).
-DLMP_USE_MERGE_SORT will use a plain merge sort. slightly slower for expensive comparisons.
-DLMP_USE_HYBRID_SORT will use hybrid merge sort. faster than merge sort (no static/global variables)
2017-06-16 18:17:48 -04:00
8500a197ae
whitespace cleanup
2017-06-14 23:13:10 -04:00
1f17e8ebbb
remove need for static class member variables in Dump and Irregular
...
The dump and irregular classes were using qsort() from the C-library
for sorting lists through custom comparison functions, which required
access to additional data, which was passed via static class variables,
i.e. globals. This collides with having multiple LAMMPS instances in
the same address space.
the calls to qsort() are replaced with a custom merge sort, which passes
a void pointer to the comparison functions, which can contain any kind
of desired information, e.g. a class handle or a list
2017-06-14 23:10:53 -04:00
6759630c16
bug fix for dump sort in descending order
2016-11-23 17:08:36 -07:00
2634468676
dead code removal
2016-10-19 10:42:02 -04:00
6ccf4b4525
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-20 22:41:29 +00:00
bfba361f65
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15480 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-20 22:22:00 +00:00
0bffc1711e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15435 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-04 16:39:15 +00:00
38226b8086
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15426 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-03 16:09:38 +00:00
5087bdb20c
prevented reorder from being used with fix gcmc
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14285 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-05 03:28:45 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
047be536bc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13983 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-02 20:39:55 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
aeb7fec23a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-12-02 02:15:39 +00:00
f14e5cdce6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12714 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-11-18 00:15:46 +00:00
a59a131024
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-22 14:38:26 +00:00
3d6ac732ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11616 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 15:45:25 +00:00
fffe7f95b7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-29 18:40:05 +00:00
0ce16af78b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-25 22:46:08 +00:00
bad19033d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-01-17 18:43:09 +00:00
b8b0226d1b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11069 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-26 17:07:52 +00:00
0ee331d2a7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11043 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-22 00:10:56 +00:00
378ab5cce1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11036 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-21 20:47:55 +00:00
82ebf90e49
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10926 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-04 15:52:10 +00:00
aa33af4032
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 19:00:58 +00:00
e04595bc27
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9729 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-02 15:22:44 +00:00
f62f514868
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9728 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-02 15:21:31 +00:00
9b753bd19f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9725 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-02 15:11:27 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
144f2f2fd6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8159 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-23 15:51:56 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
3249c38780
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6335 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-06-08 18:16:56 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
09c391fb2d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-16 20:03:49 +00:00
b44d840bfb
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5774 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-09 21:19:59 +00:00
d51c47d9ab
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5705 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-02-22 22:09:18 +00:00
d5b494397e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5547 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-01-14 15:53:06 +00:00
82ec94916d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-01-11 00:41:00 +00:00
