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
2710a22574
Merge branch 'master' into tokenizer
2020-05-28 07:33:10 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -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
7233c3fedf
Fixed error in compute snap for quadratic and add log files for regression testing
2019-12-02 18:30:38 -07:00
dfcb4edca7
Fix trailing whitespace
2019-12-01 15:42:46 -05:00
b092a9fffa
Added code to create pressure compute snap_press behind the scenes
2019-11-19 00:00:04 -07:00
59af51ca91
Added code to create pressure compute snap_press behind the scenes
2019-11-18 23:51:08 -07:00
11961084ce
Made compute snap fully parallel
2019-11-18 21:35:32 -07:00
c504d93e3c
Found an error in energy row that only affected ntypes > 1
2019-11-17 19:23:14 -07:00
7cfd5ce634
Fixed another problem with typeoffsets
2019-11-17 17:01:12 -07:00
2fea49741f
Fixed some problems with type offsets
2019-11-17 16:50:16 -07:00
3861b3cbbb
ComputeSnap is working with, matching results FitSNAP3 A matrix
2019-11-16 18:20:08 -07:00
ffc443c957
Started on ComputeSnap
2019-11-15 18:34:44 -07:00
58bbbc3d8b
Started on ComputeSnap
2019-11-15 18:00:25 -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
346b3c53ee
Added comm->me check
2019-10-11 11:07:02 -06:00
a1c49159a4
Added invisible helper function to check values of Clebsch-Gordan coefficients
2019-10-10 18:32:16 -06:00
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
559c187964
Update SNA::memory_usage()
2019-07-01 08:20:48 -06:00
a8d4ac74fa
Remove temporary ulist variable
2019-07-01 08:13:53 -06:00
d918432047
Fix issue with compute_duarray
2019-06-28 09:54:24 -06:00
73968f10d5
Merge branch 'kk_snap' of ssh://github.com/stanmoore1/lammps into kk_snap
2019-06-28 09:44:36 -06:00
1e2aeed2ac
Remove no-op
2019-06-27 08:53:58 -06:00
60adaa24cb
Remove redundant computation
2019-06-27 08:52:34 -06:00
c460d05bc6
Added NULL initialization for snaptr
2019-06-21 00:26:44 -06:00
4d7d3a5d53
Switched algorithm for compute_yi to one based on zlist ordering
2019-06-13 15:56:18 -06:00
65b87fa278
Updated SNAP in KOKKOS package so it compiles and runs
2019-06-13 09:54:56 -06:00
c5c03230cb
Not part of this pull request
2019-06-12 17:05:47 -06:00
f8e257d219
Not part of this pull request
2019-06-12 17:04:05 -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
e13c661f77
Added placeholder for neural network SNAP potential
2019-05-11 12:54:18 -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
c142288eb3
Fixed a segfault introduced by memory-leak fix
2018-10-10 17:24:14 -06:00
e9ed95c2db
Merge pull request #1108 from akohlmey/fix-sprintf-buffer-overflows
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Avoid more buffer overflows due to using snprintf() on fixed size buffers
2018-09-18 16:57:10 -04:00
