bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
35cb41147a
update date
2020-09-01 14:16:06 -04:00
75b3bbd657
modernize
2020-09-01 10:09:34 -04:00
c18eccad39
force -> utils::
2020-09-01 11:25:25 +02:00
2f182b4606
force-> -> utils::
2020-09-01 11:24:06 +02:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
28d59ce594
final steps
2020-08-24 17:04:35 +02:00
2ee6e9077a
Merge remote-tracking branch 'upstream/master' into 2020
2020-08-24 17:02:53 +02:00
e8fb7c7ece
big update
2020-08-24 16:54:16 +02:00
203ab71b62
Merge branch 'master' into gridcomm-tiled
2020-08-20 17:00:55 -04:00
f0335fabb1
Merge pull request #2295 from akohlmey/add-fix-momentum-chunk
...
Add fix momentum/chunk
2020-08-20 16:40:51 -04:00
729b3d2717
major whitespace cleanup
2020-08-19 18:46:35 -04:00
af50d90b55
add author to README
2020-08-19 15:15:28 -04:00
b4ce4a0979
must delete internal computes if they already exist (e.g. after a restart)
2020-08-19 15:07:56 -04:00
acd0a62de7
add new fix style momentum/chunk
2020-08-19 14:44:18 -04:00
0d2a280397
silence compiler warnings
2020-08-13 15:46:00 -04:00
68d94f9b59
fix memory leaks in pair style meam/spline
2020-08-11 20:25:35 -04:00
dff8a50a46
fix memory leak in pair style edip
2020-08-11 20:14:39 -04:00
90acace136
fix restart issues in pair style lennard/mdf
2020-08-11 19:57:32 -04:00
51a7038dbf
Merge branch 'master' into fix-tester
2020-08-11 16:14:27 -04:00
ac43f8f685
Merge pull request #1865 from danicholson/bond-style-special
...
Add bond style special
2020-08-11 16:06:26 -04:00
3cae295f5b
make test for unsupported pair styles more restrictive and improve docs about that
...
EAM styles have a single function but are not compatible, so we test for
single_enable == 0 and manybody_flag != 0.
Improve explanation in the documentation about which pair styles are not supported.
2020-08-11 15:04:14 -04:00
03ca86ee84
Merge branch 'master' into bond-style-special
2020-08-11 13:55:24 -04:00
46021a57a6
addressed incompatibility with long range coulombics
2020-08-11 12:22:07 -04:00
8fb356d901
fix initialization after restart bug
2020-08-11 09:56:07 -04:00
0cb3163bd6
may test for atom types only after system is initialized
2020-08-11 08:57:27 -04:00
7ff5a7fccd
fix bugs with single and r-RESPA
2020-08-11 08:37:03 -04:00
6f1055a9b1
Merge pull request #2281 from jtclemm/patch_fix_store
...
Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting.
2020-08-10 12:09:08 -04:00
e3beec8b95
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
d0720794a6
Replaced mistakenly dropped line
2020-08-08 09:24:37 -06:00
41904f7946
Added cautionary comments
2020-08-08 09:15:56 -06:00
17b7476217
avoid sqrt computation on cutoffs. make single functions consistent with compute
2020-08-07 18:34:10 -04:00
2ffa7430ab
fix restart bug in pair style coul/shield
2020-08-07 16:58:56 -04:00
e217635e9a
fix bug in reading binary restarts for pair style coul/diel
2020-08-07 16:51:12 -04:00
04cc5df27b
atom type to element mapping is not done correctly. for now require exactly one atom type per element
2020-08-07 14:52:51 -04:00
15db052c80
Merge branch 'master' into collected-small-changes
2020-08-05 22:10:10 -04:00
f9539f9ca6
remove unused code
2020-08-04 07:08:55 -04:00
d89a047461
Simplify write data code
2020-08-03 22:08:06 -04:00
a921c44a4f
fix bug in writing data
2020-08-03 20:48:37 -04:00
33aa96b1bf
test for buck/mdf, fixed bug in broadcasting inner cutoff, typos in doc
2020-08-03 20:07:24 -04:00
74f50ed1bd
Merge branch 'master' into collected-small-changes
2020-07-31 21:51:10 -04:00
1cf7a12a5f
trim whitespace before parsing numbers
2020-07-30 23:40:34 -04:00
c3db11a807
fix argument index bug carried over from syncing with fix ttm
2020-07-30 23:40:09 -04:00
4a28a708b9
T_initial_set array is only required during reading of the mesh
2020-07-30 10:36:03 -04:00
