0bc9f887ec
fix index error
2021-10-31 19:46:37 -04:00
212d699078
implement Domain::get_region_by_id()
2021-10-28 23:24:38 -04:00
2857577dda
replace find_region_by_style() with get_region_by_style() with same semantics as find_fix_by_style()
2021-10-19 12:38:00 -04:00
5b40e4cb38
new accessor APIs for fixes and computes in Modify plus a few applications
2021-10-16 06:00:28 -04:00
0d8c58db02
synchronize DomainOMP::pbc() code with Domain::pbc()
2021-08-26 07:41:57 -04:00
a7f4bbffcf
avoid segfault when trying to apply (strict) pbc or convert to/from fractional coordinates on an MPI rank without atoms
2021-08-26 07:10:47 -04:00
7c61e96f0b
Fix bug with v remap option in Kokkos fix deform
2021-08-20 16:08:06 -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
2a10b5ba69
fix bug causing segfaults
2021-04-02 17:21:34 -04:00
023d42b5bb
add support for region style plugins
2021-03-18 18:03:12 -04:00
7936a6296f
simplify
2021-03-13 22:52:25 -05:00
c2b9b6d57b
fix bug using the wrong flag variable and print warning only if a change was made
2020-11-06 17:14:48 -05:00
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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
315c829bd2
tweak box output format to include decimal point
2020-07-13 15:59:47 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
7488f22981
reduce excess precision in some output data
2020-06-30 10:11:52 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
b27ef02bc2
no local buffers and snprintf() in a bunch of style creation functions
2020-06-04 14:36:56 -04:00
481d3cb219
avoid using a local buffer and snprintf()
2020-06-04 11:21:25 -04:00
00fd82016c
simplify Domain::print_box()
2020-06-03 22:52:49 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
73ec2d8182
fix typo in MPI_Allreduce call.
2020-04-27 11:06:17 -04:00
644f74c585
when changing boundaries from periodic to non-periodic, we need to reset the image flags for these dimensions to 0
2020-04-27 10:39:34 -04:00
5f68f3006f
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
...
This allows a more specific tracking of whether multiple fixes are
modifying the same box parameter and error out in that case.
2020-02-08 15:12:26 -05:00
ac82f78667
do not reset box (i.e. apply shrink-wrapping) for systems without atoms
2019-10-08 02:40:08 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
31cbccda85
continue cleaning up include file lists
2019-06-29 09:37:44 -04:00
f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
...
Improved error messages when a style is not found
2019-05-30 06:34:56 -04:00
bac8b267df
make sure fix deform related variables are always initialized to avoid issues with the DomainOMP class.
2019-05-05 10:26:27 -04:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
b685a0a7b8
need to use fabs() when computing deltas when checking image flags for consistency
2019-03-27 15:47:14 -04:00
8cd70f7d78
fix triclinic rounding bug for lib interface as well
2018-10-19 15:27:38 -06:00
a6dfab6f27
recover some const'ness in Domain class, that was lost when merging MESSAGE package. fixes lib/atc compilation issue
2018-09-04 09:13:22 -04:00
78301e5e93
Merge branch 'master' into cslib
2018-08-31 16:30:28 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
b08a2fcd3b
mended un-done changes from Git master
2018-07-24 11:36:12 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
71e1867dd2
move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
2018-05-10 00:50:20 -04:00
3682bc47c2
move enum{NO_REMAP,X_REMAP,V_REMAP} to Domain class in domain.h
2018-05-10 00:20:10 -04:00
d8138a5b4c
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
