|
|
a28db101cc
|
add checks for atom style bond with newton off. add basic test for atom style angle
|
2020-07-10 17:44:05 -04:00 |
|
|
|
0825e71a5a
|
whitespace fixes
|
2020-07-10 13:21:22 -04:00 |
|
|
|
9b3ffa5487
|
enables body style rounded/polygon to write to data files
|
2020-07-10 10:42:36 -06:00 |
|
|
|
a402de41b7
|
finalize atom style tester changes
|
2020-07-10 10:47:30 -04:00 |
|
|
|
772d75a63a
|
update tester for renaming reset_ids to reset_atom_ids
|
2020-07-10 10:29:55 -04:00 |
|
|
|
df63d4147d
|
Merge branch 'reset-molecules' into write-bonus-data
|
2020-07-10 10:25:08 -04:00 |
|
|
|
8102045fdb
|
add initial implementation for atom style bond tester
|
2020-07-10 10:24:54 -04:00 |
|
|
|
9be30dcf61
|
add space for terminating NULL byte in MPIIO dump styles.
closes #2225
|
2020-07-10 09:22:44 -04:00 |
|
|
|
0c89b517a5
|
avoid segfaults if fewer than 10 atoms or bounding box length is zero
|
2020-07-10 08:25:37 -04:00 |
|
|
|
ab683a03ad
|
start tester for atom style hybrid full ellipsoid
|
2020-07-10 00:12:57 -04:00 |
|
|
|
f0af7c686a
|
more death tests to reach 100% coverage
|
2020-07-09 21:39:55 -04:00 |
|
|
|
e38f970676
|
Extended to handle gradgradflag 0/1 options
|
2020-07-09 19:23:57 -06:00 |
|
|
|
0d570f5577
|
Removed a lot of LAMMPS dependence from Descriptor and Model classes
|
2020-07-09 19:22:41 -06:00 |
|
|
|
d15264a668
|
update and expand tester code for reset_mol_ids changes
|
2020-07-09 21:18:58 -04:00 |
|
|
|
bade009b6c
|
remove debug code
|
2020-07-09 20:58:39 -04:00 |
|
|
|
49780480a8
|
count total number of styles including aliases, suffixes, and undocumented
|
2020-07-09 20:52:57 -04:00 |
|
|
|
9ec77585ea
|
make compress yes the default
|
2020-07-09 20:46:45 -04:00 |
|
|
|
9c97ca11fe
|
adjust regex for removed styles to correctly handle command styles
|
2020-07-09 20:46:31 -04:00 |
|
|
|
e0e24799c2
|
simplify formulations a little bit. update example command lines
|
2020-07-09 19:52:49 -04:00 |
|
|
|
4a1acffde9
|
whitespace fixes
|
2020-07-09 19:36:58 -04:00 |
|
|
|
9e83279887
|
minor adjustments to new reset_mol_ids command
|
2020-07-09 15:40:24 -06:00 |
|
|
|
f71513f483
|
update for atom style ellipsoid tester
|
2020-07-09 11:56:07 -04:00 |
|
|
|
cc9df9a76d
|
add test module for atom style line
|
2020-07-09 11:55:52 -04:00 |
|
|
|
71f13cee9d
|
add missing aspherical particle info to restart files
|
2020-07-09 11:21:59 -04:00 |
|
|
|
d7efa8d523
|
don't do zero byte allocations
|
2020-07-09 09:26:25 -04:00 |
|
|
|
0679c01c4b
|
add suppressions for googletest
|
2020-07-09 09:26:07 -04:00 |
|
|
|
2b1ca89b57
|
zero out additionally allocated struct Param storage
|
2020-07-09 00:31:08 -04:00 |
|
|
|
ea5015c630
|
more OpenMPI suppressions
|
2020-07-09 00:05:18 -04:00 |
|
|
|
d0cfb0ccae
|
fix initialition issue
|
2020-07-08 23:49:18 -04:00 |
|
|
|
e18a11d6bd
|
ewald_order needs to be saved in restart
|
2020-07-08 23:48:58 -04:00 |
|
|
|
bebd10712a
|
fix memory leak in pair style sw/intel for good
|
2020-07-08 22:04:55 -04:00 |
|
|
|
909bc5a801
|
fix typo
|
2020-07-08 21:35:54 -04:00 |
|
|
|
7ee73e44ad
|
will need ellipsoid field in restart file
|
2020-07-08 21:18:09 -04:00 |
|
|
|
4da8ec39de
|
complete testing ellipsoids short of having restart support.
|
2020-07-08 21:13:28 -04:00 |
|
|
|
ecc5d3e353
|
must copy/multiply the numbers of ellipsoids,lines,tris,bodies
|
2020-07-08 21:12:29 -04:00 |
|
|
|
7071cff481
|
avoid memory leak in pair style sw/intel
|
2020-07-08 20:11:17 -04:00 |
|
|
|
240c33b503
|
some more OpenMPI suppressions
|
2020-07-08 20:10:52 -04:00 |
|
|
|
f59e391713
|
avoid leaking empty allocations
|
2020-07-08 20:10:40 -04:00 |
|
|
|
2016333cf0
|
use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
|
2020-07-08 20:09:23 -04:00 |
|
|
|
7591343702
|
several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
|
2020-07-08 20:07:54 -04:00 |
|
|
|
5918d9e6c7
|
avoid googletest stalling on exit tests when using OpenMPI
|
2020-07-08 16:31:36 -04:00 |
|
|
|
bda245339e
|
avoid illegal free()
|
2020-07-08 16:29:40 -04:00 |
|
|
|
6cd2c8d117
|
synchronize exception based and non-exception based code paths
|
2020-07-08 10:18:01 -04:00 |
|
|
|
d6665aba99
|
refactor tester
|
2020-07-08 10:08:00 -04:00 |
|
|
|
a98d21f002
|
Added gradgradflag option to compute mliap
|
2020-07-07 20:43:40 -06:00 |
|
|
|
a7369e76cd
|
Added gradgradflag option to compute mliap
|
2020-07-07 20:42:03 -06:00 |
|
|
|
06a199f7d0
|
Added gradgradflag option to compute mliap
|
2020-07-07 20:28:18 -06:00 |
|
|
|
a43428fd1b
|
use auto to simplify
|
2020-07-07 22:19:07 -04:00 |
|
|
|
cd739c2782
|
silence compiler warnings
|
2020-07-07 22:18:52 -04:00 |
|
|
|
1898fae3f6
|
simplify
|
2020-07-07 22:18:37 -04:00 |
|
