08d2dd2699
Prototyping latent heat, other misc fixes
2023-12-22 10:46:44 -07:00
92ff79af08
Debugging BPM coupling
2023-11-06 16:22:02 -07:00
7fc916a1d4
Prototyping example and accessory commands
2023-04-25 13:38:37 -06:00
f175a15627
Merge branch 'develop' into gran-temp
2023-01-10 09:58:50 -07:00
f34fd96185
Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric
2023-01-09 00:26:30 -06:00
652c237b5e
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
86c2ae6dab
Switched to using q_scaled, keeping q as the real, unscaled charges
2022-12-09 23:34:49 -06:00
f671cd7765
Merge branch 'develop' into gran-temp
2022-11-01 14:10:28 -06:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
bfb15c6cc6
support setting electron spin and radius with the set command
2022-08-30 06:11:17 -04:00
74bbbb9e17
rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"
...
this also adds unit tests and improves error checking and messages
2022-08-28 19:24:32 -04:00
266cb24bb3
improve error messages in set command
2022-08-27 16:19:02 -04:00
c6d59fc526
adding documentation and integration fix
2022-06-12 10:09:26 -06:00
47564ab6bc
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:11:41 -04:00
f40b8f5694
Merge branch 'develop' into dielectric-updates
2022-04-17 17:47:55 -04:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
ef4e41d2a2
programming style and format updates
2022-04-12 22:52:07 -04:00
616349c27b
Merge branch 'develop' into dielectric-updates
2022-04-12 16:33:02 -05:00
b05aadf877
Allowed to set the atom local dielectric values (epsilon)
2022-04-11 14:18:43 -05:00
36723853c9
Merge branch 'develop' into BPM
2022-04-11 12:18:34 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
92a968a8a9
Resolving merge conflicts
2022-03-23 14:28:27 -06:00
58030009da
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
bb720626e3
Adding files for BPM
2021-08-27 09:22:56 -06:00
e08c4abb4b
whitespace fixes
2021-08-18 13:06:00 -04:00
f9b32f0eef
use ArgInfo class to process references to custom vectors and arrays
2021-08-18 13:00:32 -04:00
2bf9fa91db
more changes to merge with current master
2021-08-17 14:03:58 -06:00
e6af1eecb8
resolved merge conflicts with master
2021-08-17 11:55:33 -06:00
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
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
cf427bcad8
apply utils::strdup() in a few more cases
2021-02-04 17:52:32 -05:00
4e791ac4f7
replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
2021-02-04 15:20:43 -05:00
bddd26ba6c
additional changes needed to merge with current master
2021-01-11 17:26:00 -07:00
0b14770468
merge with current master
2021-01-11 16:13:33 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
c91ee210e4
simplify variable lookup in set command
2020-09-19 16:04:09 -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
d1442b0538
enable per-atom custom arrays in addition to vectors
2020-09-04 11:33:49 -06:00
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -04:00
cf11945e21
get rid of utils::boundsbig() by making it a template function with two specializations
2020-08-31 11:25:43 -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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
729cc81f31
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
a98d03ee0e
add missing linefeed
2020-06-21 16:55:55 -04:00
