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lammps
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21908 Commits

Author SHA1 Message Date
Axel Kohlmeyer 2351f99bef
add (incomplete) tester for reset_mol_ids (with a little use of reset_ids, too) 2020-07-06 21:26:11 -04:00
Axel Kohlmeyer 89f0116eab
fix communication data conversion bug corrupting bond list 2020-07-06 21:12:55 -04:00
Axel Kohlmeyer d37e943e8d
refactor tester 2020-07-06 14:12:50 -04:00
Axel Kohlmeyer 836570ec26
update docs 2020-07-06 14:12:37 -04:00
Axel Kohlmeyer 58cd6a160c
Merge branch 'master' into reset-molecules 2020-07-06 14:07:48 -04:00
Axel Kohlmeyer 6bf329098e
Merge pull request #2216 from ndtrung81/tersoff-gpu 
Cleanup and bugfixes for some 3-body pair styles in the GPU package
 2020-07-06 13:35:12 -04:00
Steve Plimpton a1011b606e new reset_mol_ids command 2020-07-06 10:50:34 -06:00
Axel Kohlmeyer 9e96b71703
Merge pull request #2214 from akohlmey/kspace-tests 
Add unit tests for some kspace styles and more pair styles
 2020-07-06 12:48:09 -04:00
Axel Kohlmeyer 2977a8aa15
Merge pull request #2211 from athomps/compute-mliap 
Add compute style mliap to MLIAP package
 2020-07-06 12:47:41 -04:00
Axel Kohlmeyer d1b5b0a168
Merge pull request #2210 from ohenrich/user-cgdna 
Update of example input and log files
 2020-07-06 12:47:09 -04:00
Axel Kohlmeyer d768069cfe
Merge pull request #2205 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2020-07-06 12:46:16 -04:00
Axel Kohlmeyer 5d0800beef
Merge pull request #2204 from rbberger/doc-changes 
Documentation Changes: split pair_lj.rst
 2020-07-06 12:19:06 -04:00
Axel Kohlmeyer 9ec72d1406
add tests for unknown commands, quit, and reset_timestep 2020-07-06 10:26:04 -04:00
Axel Kohlmeyer f1abfe2411
avoid segfault when calling the log command without arguments 2020-07-06 10:25:37 -04:00
Axel Kohlmeyer 461633e6f6
add unit tests for the suffix, thermo, and timestep commands 2020-07-06 00:11:13 -04:00
Axel Kohlmeyer 83d58ba57d
we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL 2020-07-06 00:10:43 -04:00
Axel Kohlmeyer 1df59c4b95
change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes 2020-07-05 23:36:00 -04:00
Axel Kohlmeyer fe12ea2734
simplify compute creation 2020-07-05 22:46:48 -04:00
Axel Kohlmeyer 134a2e8dd6
use fmtlib and utils::logmesg() in fix msst 2020-07-05 22:37:59 -04:00
Aidan Thompson 759797733d Generalized the variable and function names 2020-07-05 18:58:32 -06:00
Axel Kohlmeyer a0157f8063
use fmtlib consistently when writing data files 2020-07-05 17:16:58 -04:00
Axel Kohlmeyer 443cc4445e
have compute property/atom output shape parameters as diameters not radii consistent with the manual 2020-07-05 16:44:44 -04:00
Axel Kohlmeyer e2a07acb71
add test for units command 2020-07-05 13:20:23 -04:00
Axel Kohlmeyer ca24cd5006
simplify tests for failures with a varyadic macro 2020-07-05 12:48:52 -04:00
Trung Nguyen ebfe7f68af More cleanup 2020-07-05 00:20:28 -05:00
Trung Nguyen c488e6208d Similar bug fixes to vashishta/gpu 2020-07-04 23:52:32 -05:00
Axel Kohlmeyer 69052fa337
add test for lj/mdf 2020-07-05 00:28:02 -04:00
Axel Kohlmeyer 4dee43cc2d
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster 2020-07-05 00:10:47 -04:00
Axel Kohlmeyer 84ded03e24
add tests for some core-shell package pair styles 2020-07-04 23:43:15 -04:00
Axel Kohlmeyer 8f6e454522
single functions for CORESHELL styles are not implemented 2020-07-04 23:40:28 -04:00
Axel Kohlmeyer 585466929f
add tests for pppm/disp/tip4p and lj/long/tip4p/long 2020-07-04 23:21:57 -04:00
Axel Kohlmeyer a314b40aa0
skip testing broken pppm/disp/intel style 2020-07-04 23:07:50 -04:00
Axel Kohlmeyer 6e580bbdb5
add tests for long-range dispersion styles 2020-07-04 22:55:59 -04:00
Axel Kohlmeyer 3f068f7671
partial reformat, fix bug in single function 2020-07-04 22:55:38 -04:00
Trung Nguyen adacc7f2a4 Similar bug fixes for tersoff/mod/gpu and tersoff/zbl/gpu; some cleanup for sw/gpu 2020-07-04 19:08:55 -05:00
Axel Kohlmeyer 11099bb3f7
silence compiler warnings 2020-07-04 19:23:06 -04:00
Axel Kohlmeyer 2eec6c7f65
exclude MSM tests when compiling with single precision 2020-07-04 18:26:00 -04:00
Axel Kohlmeyer 0461599d0a
reduce base precision as required when running tests with pppm and FFT_SINGLE 2020-07-04 18:13:55 -04:00
Axel Kohlmeyer 37b2da637d
fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE 2020-07-04 17:39:07 -04:00
Axel Kohlmeyer df40ffddf3
add some more tests for pair styles 2020-07-04 17:24:28 -04:00
Axel Kohlmeyer ffe8e1c0e9
add tests for kspace styles using the pair style tester tool 2020-07-04 17:22:27 -04:00
Axel Kohlmeyer fcec94579c
skip tests for single and extract when testing kspace styles (and pair styles are disabled) 2020-07-04 17:21:51 -04:00
Axel Kohlmeyer 75977367a1
fix memory leak 2020-07-04 17:21:19 -04:00
Axel Kohlmeyer 34cfe07f97
fix energy computation bug in pair style nm/cut/omp 2020-07-04 17:20:47 -04:00
Axel Kohlmeyer 37b2778d4b
Remove debug output 2020-07-04 13:34:35 -04:00
Axel Kohlmeyer cfaa3be898
reduce screen output precision 2020-07-04 08:26:00 -04:00
Axel Kohlmeyer 6f8b8c2f71
more application of fmtlib and utils::logmesg() 2020-07-04 08:25:24 -04:00
Axel Kohlmeyer 9de3077b19
change misleading source code formatting 2020-07-04 05:12:35 -04:00
Axel Kohlmeyer de815ed6ba
must not pass NULL pointer now that we use const std::string references 2020-07-04 04:48:16 -04:00
Axel Kohlmeyer fac3c70d02
update style 2020-07-04 04:47:38 -04:00