09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
7fcd449864
apply clang-format to all headers with some exceptions
2021-05-14 19:16:07 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
a1665fddc8
next iteration of preparing for clang-format
2021-04-30 13:51:14 -04:00
04ee87af0c
Merge branch 'master' into prepare-clang-format
2021-04-30 13:29:45 -04:00
980244dd0c
add protection comments
2021-04-27 22:31:01 -04:00
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -04:00
d346c53914
silence compiler warnings about formats
2021-04-06 11:28:19 -04:00
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -04:00
180d2895c4
Merge pull request #2678 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-03-29 14:05:08 -04:00
1e3f1c584c
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
77402bdbc8
avoid overflows when computing memory offsets and allocating memory
2021-02-06 18:14:27 -05:00
26037982bc
convert to double early when computing memory usage
2021-02-05 19:42:40 -05:00
5e29cba076
replace Get_Time() with MPI_Wtime()
2021-02-04 14:35:39 -05:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
72b022c5fa
make implicit copy contructor explicit and thus silence compiler warnings
2021-01-29 16:25:32 -05:00
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
17f8aed268
must not use MPI_COMM_WORLD inside of LAMMPS. value of "me" is already computed.
2020-12-14 13:03:16 -05:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
f8bf4989f4
update URLs from http:// to https://
2020-10-21 17:04:23 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
a57a5c76a5
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'.
2020-09-14 12:05:45 -06:00
9a5d8fd18b
Manually resolve two rebase conflicts.
2020-09-14 12:04:51 -06:00
4a8d6016e4
Update docs
2020-09-11 22:49:44 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
1273179d03
Fix compile error
2020-09-08 13:42:25 -06:00
4f8e627479
QEq refactor
2020-09-08 13:16:45 -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
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
a53ee5664e
silence compiler warnings about signed vs. unsigned ints
2020-08-18 15:51:06 -04:00
78d5714247
silence signed vs. unsigned integer warnings
2020-08-18 14:33:02 -04:00
cc0cf3b94f
consolidate USER-REAXC init error message handling. avoid snprintf and buffer
2020-07-28 20:40:57 -04:00
7a312ca8d8
Merge pull request #2231 from stanmoore1/reax_hybrid
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Fix issue with Kokkos ReaxFF and pair hybrid
2020-07-15 14:35:35 -04:00
2580ca78f4
guard better against 32-bit overflows for reax/c lists
2020-07-15 00:13:33 -04:00
e3818f031b
don't use error class if pointer variable has not been initialized
2020-07-15 00:12:31 -04:00
dcbdc7452b
Don't need virtual keyword
2020-07-14 09:57:04 -06:00
001dcb6bb1
Fix issue with Kokkos ReaxFF and pair hybrid
2020-07-14 09:02:57 -06:00
30100d33c6
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
edc7237f15
more thorough checking if the reaxff force field is consistent.
2020-06-07 10:46:50 -04:00
1418ec4ace
make MIN_HBONDS define for reax/c configurable via an input option
2020-05-01 23:22:48 -04:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
