0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
a5651acb49
must not forget to generate compute ids and store them.
2020-06-26 15:42:37 -04:00
9825cd2569
silence compiler warnings
2020-03-19 00:50:30 -04:00
78a2f86235
whitespace fixes
2020-03-18 23:13:19 -04:00
7dafec1700
Removed misleading doc information and included errors
2020-03-10 16:12:02 -06:00
903e33d86e
Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h
2020-03-09 10:33:04 -06:00
0723bf3db7
setup issues with fix numdiff
2020-03-02 13:32:05 -07:00
0e58c1b299
fix issues with restoring box-shifted coords
2020-02-28 12:55:27 -07:00
aaed572b01
Merge branch 'fix_numerical_differentiation' of github.com:charlessievers/lammps into charlie
2020-02-28 12:53:28 -07:00
cdb4275ced
fix issue with restoring box-shifted atom coords
2020-02-28 12:53:04 -07:00
fbee5966f6
added cstring back to includes
2020-02-27 14:42:31 -07:00
7a720ee9cf
removed cstring from includes and fixed style warnings
2020-02-27 13:54:29 -07:00
10fa9aa074
added cstring to includes
2020-02-27 11:37:02 -07:00
35f4a62566
Change final displace atom to reset atom to save on memory and computation
2020-02-27 11:31:33 -07:00
236535f61b
fixed include, fixed numdiff forces getting called before initialization
2020-02-27 10:48:46 -07:00
67bfda532f
mods to fix numdiff
2020-02-27 09:52:23 -07:00
