af540bec8b
Merge pull request #4142 from jrgissing/count/types-return_integer_for_lj_units
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flag output for compute count/type as intensive vs extensive
2024-05-13 11:48:35 -06:00
74b3d15c3b
improve fix_modify error messages
2024-05-10 08:21:56 -04:00
dc04a2ec5a
for vectors we have to check for either extvector or extlist
2024-04-22 21:22:24 -04:00
a88e8757e3
guard against not setting extscalar, extvector, or extarray when required
2024-04-22 19:55:52 -04:00
35bf3e05ca
Merge branch 'develop' into fix-rigid-enforce2d
2023-09-22 12:01:57 -04:00
1057fa9b00
move diamflag from fix adapt and adapt/fep to base class for cleaner code
2023-07-17 22:17:05 -04:00
227c4f2f1a
Merge branch 'develop' into fix-rigid-enforce2d
2023-06-15 10:04:48 -04:00
89d59fad61
Merge branch 'develop' into collected-small-fixes
2023-05-02 20:47:33 -04:00
fdf9288e52
Merge branch 'develop' into kk_fuse
2023-05-02 10:11:55 -06:00
53848be081
improve error messages
2023-05-01 19:55:14 -04:00
235372d6e8
Fuse some Kokkos kernels to reduce launch latency for small systems
2023-04-28 14:40:59 -06:00
5cb3d15ada
Add Kokkos support for atom sorting on device
2023-04-19 12:47:38 -06:00
e1e82e6715
Merge branch 'develop' into fix-rigid-enforce2d
2023-04-14 14:38:21 -04:00
8d523c0604
enable fix rigid to support 2d enforcement internally
2023-04-03 17:21:11 -06:00
6d29e9209d
Another refactor
2023-03-01 15:48:04 -07:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
7bf4c8d54a
more debugging
2022-10-26 15:14:06 -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
ac7c5592d7
add centroid virial tally function in preparation for rigid/small support
2021-12-06 17:45:49 +09:00
abba1204a8
support for centroid stress in fixes
2021-12-06 17:12:39 +09:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -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
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
71dbf43e09
error our when Fix:set_molecule() is called with unsupported fixes
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also add example input for using fix rigid/small with fix deposit
2021-03-30 11:10:59 -04:00
a5563e8d04
simplify using utils::strdup()
2021-03-18 20:56:04 -04:00
bca3164fc4
fix whitespace issues
2021-01-26 18:39:02 -05:00
20650dc7ce
more changes
2021-01-21 12:16:39 -07:00
2c1b6adce3
change virial_atom to virial_peratom
2021-01-21 12:00:16 -07:00
f54fd8fa72
intial refactoring of THERMO_ENERGY mask
2021-01-21 10:31:53 -07:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
b8d821e1f9
Merge pull request #2481 from lammps/energy_virial_constants
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Introduce enums for energy and virial flags
2020-11-23 10:35:20 -05:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
f6a1352be3
Update remaining lines
2020-11-16 16:23:30 -05:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
e804235d23
Add Kokkos support for fix shake and forward comm on Device
2020-10-22 11:59:41 -06:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
a8c1ce98cf
remove trailing whitespace
2020-06-11 19:04:15 -04:00
d02363b8fb
adding a reset_ids sort option
2020-06-10 16:33:05 -06:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
5f68f3006f
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
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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
d8ef5f6991
added internal fix dummy command to enable more control of fix ordering
2019-11-05 12:57:34 -07:00
11a3fd6ce4
Merge pull request #1556 from lammps/bug-maxexchange
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more robust version of atom exchange size
2019-07-30 17:09:18 -04:00
2fd327d057
more robust version of atom exchange size
2019-07-09 16:17:54 -06:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
