0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
be1fb12bfa
convert use of per-style vec3_*() functions to use MathExtra:: functions
2021-01-15 16:13:13 -05:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
e42342ff51
zero out additionally allocated struct Param storage
2020-07-11 13:18:04 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
0623859f36
fix small bug in pair style extep
2020-01-22 11:25:13 -05:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
956d21ec0e
update include lists in packages USER-MISC, USER-MOFF, USER-PTM, and USER-SMD
2019-07-10 15:51:57 -04:00
40a2f275c2
Fix a few more issues resulting from "nelements != atom->types"
...
this also detects in a more safely fashion, whether there is data in the second part of the input file, that is still formatted for he first part.
2019-06-05 17:11:53 -04:00
e9b4ab7363
Fixed potential file parsing when NULL or only some elements are used.
2019-06-05 16:12:24 +02:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
cf86334f43
using int instead of size_t should be more efficient and range doesn't seem to be needed
2019-02-13 07:42:25 -05:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
5647522906
various small cosmetic adjustments to increase conformance with LAMMPS programming conventions
2017-11-28 12:34:23 -05:00
5770a20e2c
added ExTeP to USER-MISC
2017-11-27 21:16:51 +01:00
