39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
71f8e11d70
join multi-line strings
2022-04-09 07:45:01 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
7d92d665e8
use explicit scoping when virtual dispatch is not available.
2021-09-15 16:08:17 -04:00
d8f0cec031
updates/bug-fixes to parallel fix ttm/grid
2021-08-20 16:57:20 -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
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -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
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -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
bca3164fc4
fix whitespace issues
2021-01-26 18:39:02 -05:00
a575662d5c
flip sign within FFT3d itself
2020-12-15 16:08:32 -07:00
4c09549bbd
more changes to pppm/disp and pppm/dipole
2020-12-15 12:25:08 -07:00
42e8bfbcaf
first step to flip sign of FFTs
2020-12-03 10:28:03 -07:00
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
...
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
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
729b3d2717
major whitespace cleanup
2020-08-19 18:46:35 -04:00
eae7312680
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
cfaa3be898
reduce screen output precision
2020-07-04 08:26:00 -04:00
7de4655e69
simplify output in KSPACE package
2020-06-29 08:17:27 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
fe5d62c82d
whitespace cleanup
2019-10-28 09:08:33 -04:00
fb37c6eb17
reorder initialization to match definition
2019-10-19 11:45:45 -04:00
6b197057ed
one more line of dead code
2019-10-14 16:52:03 +02:00
31aa68db31
remove unused variables and reduce unused parameter warnings
2019-10-14 16:42:21 +02:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
ed7c09ac81
Add missing character
2019-05-21 10:30:33 -06:00
2fbc4f504d
Per-atom virial is not yet supported with pppm/dipole
2019-05-21 10:16:13 -06:00
fd168068a1
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/fix_nve_spin.h
2019-05-14 17:41:58 -06:00
cb6b498127
Commit JT 042219
...
- change ntot -> nlocal
2019-04-22 14:43:01 -06:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
16911adcea
Commit1 JT 083018
...
- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
2018-08-30 07:33:25 -06:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
8d79db03d3
Commit1 JT 082118
...
- created pppm_dipole_spin.h/cpp (child-class of pppm_dipole)
- improved pair_spin_long.h/cpp
- created documentation for pair_spin_long
- new 3xN fm_long vector in atom_vec_spin (with associated comm)
2018-08-21 13:47:38 -06:00
