d614aeb91d
Fix small memory leak, add debug RNG
2025-01-20 17:37:32 -07:00
9e373e7cc1
Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
2025-01-07 10:02:34 -07:00
c78c53b36f
more checking on temperature and pressure computes plus bugfixes
2024-12-24 16:06:17 -05:00
fbba20fa89
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
2c1447dec6
Fix more issues
2024-12-13 09:22:07 -07:00
8f848d9a81
update to use modernized APIs without directly accessing internal data of Modify
2024-02-09 15:36:15 -05:00
4082ca077e
Merge branch 'develop' into consolidate-sphere-omega-flag
...
# Conflicts:
# src/compute_temp_sphere.cpp
2024-01-25 17:57:53 -05:00
39d21473a0
various coding style updates
2024-01-19 13:00:29 -05:00
0d8f549e33
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
e2e9170dfa
protect a couple more fixes from segfaults from errors in derived classes
2023-06-17 18:52:57 -04:00
806af5322e
Kokkos package optimizations
2023-05-05 19:08:02 -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
8d2fba9197
modernize fixes langevin, press/berendsen, temp/berendsen, temp/rescale
2022-08-17 06:57:38 -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
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
7d92d665e8
use explicit scoping when virtual dispatch is not available.
2021-09-15 16:08:17 -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
183b30abd7
use strmatch() consistently to detect respa and verlet runstyles with optional suffix
2021-03-30 18:30:22 -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
24bf1e5b0c
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
4e791ac4f7
replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
2021-02-04 15:20:43 -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
6e3b9307a4
remove ecouple variable from Fix
2021-01-21 11:56:33 -07:00
182eb35f1a
changes to fixes that use THERMO_ENERGY
2021-01-21 11:32:11 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
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
0ae40c5967
Add unit conversion in setup()
2020-01-22 17:13:10 +01:00
623e8078e3
Fixed vfull tally bug
2019-10-14 19:11:50 -07:00
a517cffd8f
Corrected differing syntax in fix_langevin.cpp
2019-10-14 14:41:03 -07:00
63c1ffd605
Clean up langevin gjf documentation, fixed potential langevin gjf bugs
2019-10-07 19:41:17 -07:00
ca159b7b20
Fix langevin removed gjf special message and adapted whitespace style
2019-09-25 17:30:41 -07:00
876a57209f
resolve fsflag conflict fix_langevin
2019-09-23 13:29:10 -07:00
61f4a4c498
add back fsflag fix_langevin
2019-09-23 13:18:31 -07:00
e51fc5a5bf
remove comment to resolve conflict
2019-09-23 11:54:27 -07:00
9635d228c2
switched fsflag for nvalues to reuse old name
2019-09-23 11:53:03 -07:00
a44f2cc3bb
changed flag name in fix_langevin
2019-09-23 11:48:54 -07:00
d0d2797b41
Fixed conflicts
2019-09-23 11:46:16 -07:00
0366a5aae9
Fix langevin changed <utils.h> to utils.h
2019-09-14 00:13:05 -07:00
09b6794631
Updated fix langevin errors and warnings as well as associated doc files. Updated fix langevin kokkos errors and warnings as well as associated doc files
2019-09-13 23:25:48 -07:00
c26b1d1839
fixed indentations in fix_langevin.cpp
2019-09-12 16:50:42 -07:00
a948a34f8a
added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin
2019-09-12 16:34:15 -07:00
3b54eb6538
finalized fix_langevin
2019-09-10 15:41:09 -07:00
8b7c0e13b3
updated onsite velocity
2019-08-23 18:34:43 -07:00
3736fc2758
fix gjf on site velocity
2019-08-22 19:08:01 -07:00
