7c2ca8c8e5
must not call plain ev_init() from KOKKOS without setting alloc to 0 to avoid memory leak
2025-04-05 01:42:18 -04:00
1b58a4695b
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
2e3c1dfcc6
error explanations for net charge warning err_0029
2025-03-03 10:59:23 -07:00
12422ff510
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -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
d67eed7e43
enable triclinic for fix ave/grid
2022-08-29 16:46:26 -06:00
efa5db4c58
ELECTRODE package
2022-02-10 11:33:38 +01:00
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
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
22e93468d6
simplify code by appling varargs messages and warnings
2021-05-05 18:19:12 -04:00
826c618aa9
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
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
5ce536f2e9
Update constant names
2020-11-16 11:03:18 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
6b2a98b537
ad few more manual updates of outdated, mistyped or no longer available URLs
2020-10-21 17:19:33 -04:00
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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -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
545f50f9ec
limit precision
2020-07-22 22:50:57 -04:00
e4a3a518f7
more use of fmtlib and std::string
2020-06-25 22:50:38 -04:00
82286702cb
switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions
2020-01-31 08:32:14 -05:00
37e8195b01
fix whitespace issue
2020-01-22 12:44:24 -05:00
b29ffabe56
move two_charge_force calc to occur at init, not constructor
2020-01-21 14:24:55 -07:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
...
Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
8e43a45925
Detect and error out on invalid kspace mesh settings. make coulomb and dispersion settings consistent
2019-06-05 01:10:44 -04:00
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
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
7deb1df2b6
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
ff2e13e063
Merge branch 'master' into ScaFaCoS
2018-09-04 21:35:46 -04:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
5e287033f7
Commit1 JT 081618
...
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
2018-08-16 10:13:18 -06:00
062c1a04fc
Commit JT 081418
...
- initial commit pppm_spin branch
- copied short_range spin files (src/SPIN)
- copied/renamed Stan's file (from pppm_dipole branch)
2018-08-14 14:42:01 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
c4ea2f2b34
update long-range coulomb message formatting, so it fits better into other kspace output
2018-02-16 14:24:33 +01:00
a641e40e79
use Error::message() instead of Error::warning() to report whether coulomb tables are used or not
2018-02-16 14:11:58 +01:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
