bbfd909be6
Adding redundant call to sync Intel package arrays with native arrays for methods such as MC that do not need pre_reverse.
2023-06-06 23:56:16 -07:00
d71de7cc38
handle exceptions in destructors
2023-04-08 16:36:52 -04:00
2fd5c4a192
programming style and whitespace fixups
2023-03-30 13:38:01 -04:00
ea5c068f5a
also delete rotation group and add same operations to FixWidom
2023-03-30 11:21:41 -06:00
6b44d93eac
port triclinic region vs box check from fix gcmc to fix widom
2023-01-31 09:08:58 -05:00
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
e3729e51e8
remove unused method, modernize errors and access to molecule class, reformat
2022-09-22 12:23:52 -04:00
f592e3184e
simplify Molecule::check_attributes()
2022-08-13 16:56:53 -04:00
b338781f88
cosmetic
2022-06-05 06:52:15 -04:00
aa4787f604
complete region handling refactor
2022-04-16 00:17:39 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
461398bc0e
join lines
2021-12-19 17:46:51 -05:00
a47df02f79
modernize
2021-09-16 00:54:46 -04:00
abd4a6cfa3
remove calls to Modify::end_of_step() during the full_energy() functions
...
the fixes atom/swap, gcmc, widom, and charge_regulation would call
Modify::end_of_step() in order to make certain that all energy contributions
to the total energy are properly tallied. However, this is no longer
true and it causes lots of unexpected problems, since fixes like
fix ave/time, fix store/state, fix print and many more are called at
the wrong time during a timestep and possibly multiple times which can
lead to very unexpected and incorrect results. fix atc and fix colvars
are currently the only fixes that signal that they contribute to the
global energy *and* run during Modify::end_of_step(). However, they
do not perform any actions related to the global energy in those calls.
2021-08-25 16:41:25 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -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
3b2c0871cc
add and use Neighbor::modify_params() convenience function
2021-04-13 14:53:03 -04:00
dfb18caf5a
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
2e7e5aeac4
make fix gcmc and fix widom compatible with USER-INTEL
...
this fixes #2672
2021-03-19 10:04:28 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
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
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
b5525a19bc
changes to files with THERMO_ENERGY mask in standard packages
2021-01-21 13:56:50 -07:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
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
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -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
bc1b876a3d
make fix widom errors and test output consistent with the fix name capitalization
2020-09-11 19:29:17 -04:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -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
4d4ae93ef8
add missing group names in fix widom. refactor group definition in fix widom and gcmc
2020-07-17 21:27:58 -04:00
0e6531e2b6
whitespace cleanup
2020-07-17 15:02:53 -04:00
117499e847
avoid floating point exception (log(0))
2020-07-17 15:02:47 -04:00
581d47a10a
move fix widom from USER-MISC to MC package
2020-07-15 20:46:31 -04:00
