95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
6a26094d05
Minor tweaks
2020-06-13 17:57:08 -06:00
7dd186d0ad
Refactored chemsnap input options
2020-06-13 12:50:01 -06:00
831c550397
Made if statement block verbose and cleaned it up
2020-01-29 10:51:59 -07:00
b50f35edb7
Updated Snap to work with ChemSnap
2020-01-17 19:11:36 -07:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
fc1d8f2cbf
more cleanup of include file handling. starting to work on files in packages
2019-07-02 05:15:30 -04:00
d918432047
Fix issue with compute_duarray
2019-06-28 09:54:24 -06:00
a973700295
Completed back-porting of Zombie SNAP improvements, particularly noteworthy is reduction in memory footprint, elimination of most multidimensional arrays, elimination of diagonal_style, elimination of Z array in force calculation.
2019-06-12 16:42:28 -06:00
0559e155f2
Implemented lists instead of multidim arrays
2019-06-11 18:24:02 -06:00
960a975e2a
Added compact arrays, removed unused openmp stuff
2019-06-03 19:50:40 -06:00
c142288eb3
Fixed a segfault introduced by memory-leak fix
2018-10-10 17:24:14 -06:00
d753c51c45
The sna*/atom computes were not destroying SNA objects. Fixed.
2018-09-17 19:44:32 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
654fec164d
Merge pull request #881 from akohlmey/cplus-plus-style-includes
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Replace C-style include files with their C++ equivalents
2018-05-03 11:25:51 -06:00
07a15a719f
whitespace cleanup
2018-05-03 12:38:24 -04:00
75cffc78c5
updates to quadratic form of SNAP potential
2018-05-03 10:23:50 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
22fdb1fc14
SNAP changes by Aidan
2017-05-30 10:21:07 -06:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
fb3ac9afba
Initialize pointers in SNAP and SRD
2016-11-07 20:30:38 +01:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +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
4a975dd8cf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:49:20 +00:00
72ac6ea854
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12956 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:43:48 +00:00
2516600403
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-30 23:20:03 +00:00
1a4c75e8e5
Added Axel's changes to the OMP parts
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12446 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-08 18:25:13 +00:00
af21769abe
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12425 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-05 23:16:15 +00:00
