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
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
4eb4839f6d
renaming of variables and command names in USER-SPH
2020-04-30 16:40:09 -06:00
f4b64e8d91
fix typo in comment
2020-02-14 18:29:11 -05:00
ec3e687b0c
fix bug in set type/ratio when operating on subsets
2020-02-10 16:22:23 -05:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
ce6fa0118a
continuing to clean up include file lists
2019-07-04 08:39:17 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
7b47c82452
update global bonus data counters
2019-02-17 18:50:35 -05:00
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
d00eaef070
Allow 'set' command to change atom velocities
2018-07-13 23:05:44 -04:00
b189a328ed
source code formatting cleanups
2018-06-18 17:00:23 -04:00
1641f78e3e
Merge from lammps master
2018-05-21 16:06:53 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
af45d55b3f
Added:
...
- For Paramag. simulations, the option "atom_modify" has to be set
ex: atom_modify sort 1000 4.0 (Freq,Dist).
- Actual time is now printed (c_mag[0] in compute_spin)
- Value of Gilbert's damping corrected
- Now even results for SD/Lammps comp. in purely paramg. or aniso. situations
- Pack and unpack reverse needed corrections (f only was set, not fm)
- Spin temperature is now computed (data c_mag[7] in spin_compute)
To do:
- Fcc with p p p bc is still not working
- If Zeeman/Aniso force not defined, error => to be removed
- Add DMI and ME (see if new file or add in the exchange file)
2018-04-26 13:08:54 -06:00
9b0f8a0c55
First commit for the SPIN package.
...
Changes to come:
-Exchange interaction computation to check (loop on neighbors),
-Temperature/random fluctuations to correct (effects too strong),
-Physical results to check,
-Add final interactions (DMI, ME, Dipolar),
-Compute spin temperature (Nurdin and Ma formslisms),
-Work on MPI parallelization,
-Ewald sums to implement (see with Stan's pakage),
-See for prefered magnetic axis (Mitchell's idea),
2018-04-26 13:08:54 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
31eb12920c
Use multiple inheritance to remove accelerator_kokkos.h out of region.h and kspace.h
2017-12-01 10:18:22 -07:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
d3c90f3c14
Merge pull request #510 from akohlmey/collected-small-changes
...
Collected small changes
2017-06-15 11:12:14 -06:00
968de8548c
apply test for overlap with rigid bodies to set and velocity command
2017-06-05 13:06:53 -04:00
167a51538e
support atom style variables for assigning image flags with the set command
2017-05-30 21:52:32 -04:00
dcede304df
changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
2017-03-21 08:56:37 -06:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
78c5aafccf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15116 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-07 14:48:10 +00:00
8e36364f5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-07 21:04:44 +00:00
