b15bb11334
remove trailing whitespace
2021-01-08 12:26:04 -05:00
acb7cab150
whitespace
2021-01-07 21:52:09 -07:00
91252176af
Cleanup
2021-01-07 21:49:25 -07:00
77b19b7ce5
Merge branch 'master' into fft-flip-sign
2021-01-07 10:16:26 -07:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -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
fddf80b972
further changes to pppm/disp for sign flip
2020-12-04 11:01:36 -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
55704368d0
include updates for commonly used packages
2020-09-03 01:45:05 -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
3183af9b85
fix a few more initialization issues in pppm/disp and pppm/disp/intel
2020-08-20 23:42:00 -04:00
2855f04363
tweak output format
2020-08-20 23:41:32 -04:00
0440b13a6d
fix memory leaks
2020-08-20 22:27:15 -04:00
17a9612126
fix pppm/disp initialization issues
2020-08-20 22:17:32 -04:00
0a042be6b8
fix another pppm/disp bug for dispersion-only runs
2020-08-20 22:11:06 -04:00
2ed18bb841
tweak output format
2020-08-19 20:15:00 -04:00
2feccc2837
fix dispersion gridcomm buffer bug
2020-08-19 20:12:43 -04:00
729b3d2717
major whitespace cleanup
2020-08-19 18:46:35 -04:00
fdb1e69768
silence compiler warnings
2020-08-19 18:36:28 -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
edfb4076ff
remove dead code and unused variables
2020-06-30 16:32:30 -04:00
7de4655e69
simplify output in KSPACE package
2020-06-29 08:17:27 -04:00
2714fad178
Merge branch 'master' into collected-small-changes
...
# Conflicts:
# doc/src/Build_development.rst
2020-03-18 20:59:16 -04:00
2c282b693e
flag two more subroutines can trigger the variable tracking message and slow down compilation
2020-03-17 12:33:23 -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
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
4fca2f1f1d
fix "implicit fallthrough" warnings
2019-10-14 16:41:12 +02:00
a50d57bceb
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/utils.cpp
2019-07-19 17:57:58 -04:00
06275b03c0
refactor FFT handling in CMake module for KSPACE.
...
This also improves the FFT info output in the PPPM styles
2019-07-17 15:46:39 -04:00
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
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
6226ec8831
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
2018-05-10 01:32:57 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
c24fca61f3
fix possible uninitialized data access with pppm and pppm/disp
2017-07-12 18:14:11 -04:00
8f14511831
avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0.
2017-04-21 16:46:27 -04:00
28bdebd3c0
avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized
2017-03-28 07:50:48 -04:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
e81ae21dbd
do not access uninitialized data for ewald/disp and pppm/disp
2016-11-01 14:54:16 -04:00
