|
|
461633e6f6
|
add unit tests for the suffix, thermo, and timestep commands
|
2020-07-06 00:11:13 -04:00 |
|
|
|
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 |
|
|
|
1df59c4b95
|
change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes
|
2020-07-05 23:36:00 -04:00 |
|
|
|
fe12ea2734
|
simplify compute creation
|
2020-07-05 22:46:48 -04:00 |
|
|
|
134a2e8dd6
|
use fmtlib and utils::logmesg() in fix msst
|
2020-07-05 22:37:59 -04:00 |
|
|
|
759797733d
|
Generalized the variable and function names
|
2020-07-05 18:58:32 -06:00 |
|
|
|
a0157f8063
|
use fmtlib consistently when writing data files
|
2020-07-05 17:16:58 -04:00 |
|
|
|
443cc4445e
|
have compute property/atom output shape parameters as diameters not radii consistent with the manual
|
2020-07-05 16:44:44 -04:00 |
|
|
|
e2a07acb71
|
add test for units command
|
2020-07-05 13:20:23 -04:00 |
|
|
|
ca24cd5006
|
simplify tests for failures with a varyadic macro
|
2020-07-05 12:48:52 -04:00 |
|
|
|
ebfe7f68af
|
More cleanup
|
2020-07-05 00:20:28 -05:00 |
|
|
|
c488e6208d
|
Similar bug fixes to vashishta/gpu
|
2020-07-04 23:52:32 -05:00 |
|
|
|
69052fa337
|
add test for lj/mdf
|
2020-07-05 00:28:02 -04:00 |
|
|
|
4dee43cc2d
|
adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster
|
2020-07-05 00:10:47 -04:00 |
|
|
|
84ded03e24
|
add tests for some core-shell package pair styles
|
2020-07-04 23:43:15 -04:00 |
|
|
|
8f6e454522
|
single functions for CORESHELL styles are not implemented
|
2020-07-04 23:40:28 -04:00 |
|
|
|
585466929f
|
add tests for pppm/disp/tip4p and lj/long/tip4p/long
|
2020-07-04 23:21:57 -04:00 |
|
|
|
a314b40aa0
|
skip testing broken pppm/disp/intel style
|
2020-07-04 23:07:50 -04:00 |
|
|
|
6e580bbdb5
|
add tests for long-range dispersion styles
|
2020-07-04 22:55:59 -04:00 |
|
|
|
3f068f7671
|
partial reformat, fix bug in single function
|
2020-07-04 22:55:38 -04:00 |
|
|
|
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 |
|
|
|
11099bb3f7
|
silence compiler warnings
|
2020-07-04 19:23:06 -04:00 |
|
|
|
2eec6c7f65
|
exclude MSM tests when compiling with single precision
|
2020-07-04 18:26:00 -04:00 |
|
|
|
0461599d0a
|
reduce base precision as required when running tests with pppm and FFT_SINGLE
|
2020-07-04 18:13:55 -04:00 |
|
|
|
37b2da637d
|
fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE
|
2020-07-04 17:39:07 -04:00 |
|
|
|
df40ffddf3
|
add some more tests for pair styles
|
2020-07-04 17:24:28 -04:00 |
|
|
|
ffe8e1c0e9
|
add tests for kspace styles using the pair style tester tool
|
2020-07-04 17:22:27 -04:00 |
|
|
|
fcec94579c
|
skip tests for single and extract when testing kspace styles (and pair styles are disabled)
|
2020-07-04 17:21:51 -04:00 |
|
|
|
75977367a1
|
fix memory leak
|
2020-07-04 17:21:19 -04:00 |
|
|
|
34cfe07f97
|
fix energy computation bug in pair style nm/cut/omp
|
2020-07-04 17:20:47 -04:00 |
|
|
|
37b2778d4b
|
Remove debug output
|
2020-07-04 13:34:35 -04:00 |
|
|
|
cfaa3be898
|
reduce screen output precision
|
2020-07-04 08:26:00 -04:00 |
|
|
|
6f8b8c2f71
|
more application of fmtlib and utils::logmesg()
|
2020-07-04 08:25:24 -04:00 |
|
|
|
9de3077b19
|
change misleading source code formatting
|
2020-07-04 05:12:35 -04:00 |
|
|
|
de815ed6ba
|
must not pass NULL pointer now that we use const std::string references
|
2020-07-04 04:48:16 -04:00 |
|
|
|
fac3c70d02
|
update style
|
2020-07-04 04:47:38 -04:00 |
|
|
|
9f733fb305
|
Removed unused variables
|
2020-07-04 00:23:34 -05:00 |
|
|
|
6de020805f
|
Fixed a bug with tersoff/gpu with building the short neighbor list
|
2020-07-03 23:55:26 -05:00 |
|
|
|
c37b5e50b1
|
flag error when trying to compute an average of an empty vector
|
2020-07-03 22:35:53 -04:00 |
|
|
|
53415592d2
|
compute gyration/shape/chunk did not update the number of local array rows
|
2020-07-03 22:20:28 -04:00 |
|
|
|
14321d1fa0
|
add option to compute chunk/atom to access the number of chunks as a global scalar
|
2020-07-03 22:19:44 -04:00 |
|
|
|
c3f8644613
|
Merge branch 'master' into compute-mliap
|
2020-07-03 14:26:38 -06:00 |
|
|
|
7fe2df423f
|
Added a package README
|
2020-07-03 14:22:43 -06:00 |
|
|
|
8dae5d5fc7
|
Added special_bonds command to input files
|
2020-07-03 21:03:24 +01:00 |
|
|
|
feec9673d8
|
Fixed html and spelling warnings
|
2020-07-03 14:03:00 -06:00 |
|
|
|
9d0aee7426
|
Added doc page for compute mliap and updated examples
|
2020-07-03 13:43:51 -06:00 |
|
|
|
def0cf8a7b
|
Corrected typo
|
2020-07-03 17:54:31 +01:00 |
|
|
|
59aa8a5e12
|
Modified files according to PR
|
2020-07-03 17:48:49 +01:00 |
|
|
|
fadfb1b482
|
Allow changing CMAKE_CXX_EXTENSIONS option to resolve #2079
|
2020-07-03 12:41:49 -04:00 |
|
|
|
543371374a
|
typo fix
|
2020-07-03 11:42:31 -04:00 |
|
