Commit Graph

14 Commits

Author SHA1 Message Date
51a20175c9 more code formatting consistency changes for loops and conditionals 2020-12-30 09:47:45 -05:00
382ade15fe more consistent formatting of for/while loops and if statements 2020-12-30 09:09:08 -05:00
adf74b3a22 use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
f1ef7d85a8 T2345: Replace instances of NULL with nullptr
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
  Manually ~14 cases back to "NULL" in src, ~2 in lib
  regex finds a few false positive where nullptr appears between two
  strings in a function call
2020-09-12 09:34:38 -06:00
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
275626a1de re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only 2020-02-26 13:57:11 -05:00
eb51511ddf Change compute entropy/atom to use occasional neigh list 2020-02-25 10:48:00 -07:00
c5044d6484 continuing include file handling cleanup 2019-07-10 08:49:16 -04:00
136e247cd8 compute entropy/atom - Use NL with ghost atoms only with avg yes 2019-01-30 14:59:23 +01:00
92a4dc25b1 Fix unused params in packages (#1076) 2018-08-24 10:42:08 -06:00
75a3968039 multiple small tweaks to compute entropy/atom
- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
2018-06-29 06:48:11 -04:00
4f9c0456e6 eliminate variable length arrays from compute entropy/atom 2018-06-29 01:22:26 -04:00
f36e1a2cdc Changed default deltabin from 2 to 3 2018-06-26 13:06:04 +02:00
86519ce213 Rename compute to entropy/atom 2018-06-24 00:25:07 +02:00