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()
...
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
...
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
dcb1b6500b
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
2019-10-18 06:59:27 -04:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
d05787ab99
clean up include in USER-REAXC
2019-07-11 07:16:53 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
df7c56d881
use suffix compatible pair style matching when looking for ReaxFF pair style
2019-06-28 05:28:54 -04:00
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
08ac695a06
move include statements from headers to implementation files where possible in USER-REAXC
2019-06-27 01:03:08 -04:00
8dcd6fc48c
provide alternative to gettimeofday() for MSVC compilation
2019-05-29 20:13:26 -04:00
d9fc4a152b
simplify handling of fix id for fix reaxc. remove shadowed variable.
2019-04-26 14:25:57 -04:00
0e7d647aeb
Switch to sprintf() instead of std::string etc.
2019-04-25 16:50:17 -05:00
b93d9e6f7f
reaxc: Fixes to allow multiple object instances
...
Move LR into system structure
Make fix_reaxc have unique id for each instance
closes #1432
2019-04-25 10:44:08 -05:00
d6a12f6c3e
roll back ineffective changes and add zeroing of allocated storage
2019-04-06 11:22:22 -04:00
efa8c8d58b
sanitize file pointer access handling
2019-04-06 11:21:43 -04:00
bcb6e1be4f
disable fdotr for virial also for regular pair style reax/c
2019-04-06 09:45:19 -04:00
3d7a4fb945
silence compiler warnings, remove dead code
2019-04-05 17:04:07 -04:00
e56d69a267
silence compiler warnings
2019-04-05 16:52:03 -04:00
8b2a8ad08b
fix stupid typo
2019-04-05 06:32:59 -04:00
42e8a7613e
stop with error or print a warning when the system or atom ids get to large for reax/c pair styles
2019-04-05 06:29:38 -04:00
4f026b9b38
remove trailing whitespace
2019-04-05 06:14:10 -04:00
9543335613
Merge branch 'master' into collected-small-changes
2019-04-05 06:05:22 -04:00
f4159ff592
implement different -DLAMMPS_BIGBIG workaround without breaking format
2019-04-05 05:53:19 -04:00
78bab6ee39
make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG
2019-04-04 16:36:57 -04:00
