Commit Graph

25 Commits

Author SHA1 Message Date
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
- 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