1db981c784
convert a few more styles to the new neighbor request API
2022-03-08 18:20:28 -05:00
de4a9f268e
rename reverse communication calls
2022-02-21 21:18:28 -05:00
4c0192cae1
rename forward communication functions for pair, fix, compute, and dump
2022-02-21 21:15:10 -05:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
33939a0e26
Merge branch 'master' into thermo-energy
...
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
2021-02-08 15:24:29 -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.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
b5525a19bc
changes to files with THERMO_ENERGY mask in standard packages
2021-01-21 13:56:50 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
429cc0cacf
add missing updates for symbolic constants in Atom class
2020-09-16 23:19:10 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
f8ebcc90fb
define OneCoeff struct in my_page.h as HyperOneCoeff to resolve compilation issues
2020-09-07 07:57:23 -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()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
6af407d01e
remove trailing whitespace
2020-06-30 17:48:18 -04:00
6ace98b64e
simplifications in REPLICA
2020-06-29 12:35:20 -04:00
a40f4873fb
comment out debug options and make some tallies bigints
2020-06-19 10:35:42 -06:00
9896d10d0c
whitespace cleanup
2020-06-11 16:52:38 -04:00
b287651ed6
fix a bug with checking too early for ineligibilty for biasing
2020-06-10 16:56:52 -06:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
cae994dea9
fix whitespace issues
2020-01-14 13:24:40 -05:00
628dc6dd2a
sync with master
2020-01-14 10:40:05 -07:00
07e58fd681
document latest fix hyper/local diagnostics
2020-01-14 10:36:19 -07:00
13d4fbdcfb
clean up includes in QEQ, REPLICA, and RIGID packages
2019-07-07 16:27:59 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
08471684f3
upgrades to global and local hyper, including more output
2019-06-18 12:29:46 -06:00
4003387fb1
dead code removal
2019-04-04 16:51:59 -04:00
26b90727b3
whitespace cleanup
2019-03-26 13:26:09 -04:00
ac20d1ab41
fix corner-case issue with hyper communication, also timer
2019-03-18 09:52:16 -06:00
a3c936d283
bug fixes for new local hyperdynamics reduced comm
2019-03-14 15:13:02 -06:00
f0ec2e3279
refactoring of global and local hyper, including amended doc pages
2019-03-01 18:47:34 -07:00
eea30c5b76
half-bond lists and no bond migration for local hyper
2019-02-26 16:17:31 -07:00
5c927d484e
add missing atom->delete_callback()
2019-01-31 19:09:59 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
c49c35e41d
avoid tuncation error through integer division and promote to use "bigint" instead of "int" to avoid overflows for large systems
2018-11-17 06:40:33 -05:00
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
380f0e4971
remove some debugging code
2018-11-13 08:06:40 -07:00
b776f0f29f
remove dead code and silence warnings about unused parameters
2018-11-12 21:11:55 -05:00
443644025f
silence compiler warnings
2018-11-12 20:50:14 -05:00
c4c90a96ec
avoid void return from non-void function
2018-11-12 20:49:01 -05:00
5cb2463204
c++ style include files do not have a .h extension
2018-11-12 20:33:30 -05:00
0ca02b6f41
added new commands to doc pages, fixed a few missing entries as well
2018-11-12 17:23:15 -07:00
fe07ad279d
added NULL declations to constructor, removed debug code
2018-11-12 12:32:54 -07:00
3b7ebbb8df
new hyper examples
2018-11-12 12:32:53 -07:00
fbd610b8a9
global/local hyperdynamics src and doc files
2018-11-12 12:32:52 -07:00
