9291d2a9d7
Simplify count_words, add trim_and_count_words
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The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.
Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
2020-06-04 11:13:37 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
49b07a2360
Keep original chunksize value set by user in case atom count changes
2020-02-26 09:42:59 -07:00
1b7a8d8875
Make Kokkos pair_snap chunksize user-settable
2020-02-24 12:53:01 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
4e5520ced6
remove some dead code and reduce compiler warnings in SNAP package
2019-10-18 16:05:39 +02:00
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
c460d05bc6
Added NULL initialization for snaptr
2019-06-21 00:26:44 -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
803e0631c5
Added bispectrum compute
2019-05-16 22:11:06 -06:00
51a6bfd579
Added bispectrum compute
2019-05-16 22:01:45 -06:00
5b71b3fc57
Added bispectrum compute
2019-05-16 21:51:24 -06:00
98d9c45ad9
compute_bispectrum
2019-05-15 17:18:24 -06:00
a1f421cd54
Moved compute_beta outside of main force loop
2019-05-11 12:41:54 -06:00
6d84bd6138
Added compute_beta()
2019-05-10 10:34:01 -06:00
a243be2dc9
Added bare-bones yarray algorithm, 2x speedup
2019-04-21 22:10:03 -06:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
fa7e02ea71
Removed redundant element list from pair_coeff snap syntax
2018-12-03 20:28:01 -07:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
18c6d7f289
Fix possible MPI deadlock in pair_snap
2018-05-24 15:31:49 -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
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
2047ae76e3
Move compute_bi outside of j-loop
2018-01-09 17:05:57 -07:00
4adbb882b3
Temper SNAP output
2018-01-09 17:05:34 -07:00
275c08453f
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
d0cc1dfbb8
changes to SNAP virial from Aidan
2017-07-13 11:19:35 -06:00
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
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
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
440ce63ec7
Fixing memory error
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13363 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-01 22:29:49 +00:00
84a5ec39ec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-23 23:30:50 +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
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
bbdb288175
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12664 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-30 15:29:28 +00:00
ed9b130d6e
Added LAMMPS headers
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-12 22:55:05 +00:00
4f3c884aaa
Changed optimized default to 1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12454 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 17:12:27 +00:00
e898a2c91b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-09 14:20:12 +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
