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Use moltype directly for obtaining residueAtomRanges
2020-04-28
R
oland Schulz
Add
clang
W
A
commit
|
commitdiff
|
tree
2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
commit
|
commitdiff
|
tree
2020-04-25
Ro
l
and
S
chulz
Fix MSVC 2019 w
a
rn
i
ngs
commit
|
commitdiff
|
tree
2020-01-08
Roland Schulz
Merge r
e
lease-2019 into release-2020
commit
|
commitdiff
|
tree
2020-01-07
Roland
S
ch
u
l
z
Worka
r
ound for ICC 19u5 and 20initial
commit
|
commitdiff
|
tree
2020-01-07
Rola
n
d Schulz
A
dd support for IC
C
NextGen with
M
KL
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
Fix UB vector usage
commit
|
commitdiff
|
tree
2019-03-27
R
o
land Sc
h
ulz
Fix
U
B vector usag
e
commit
|
commitdiff
|
tree
2019-03-08
R
olan
d
Schulz
Fix
I
CC warnin
g
s
commit
|
commitdiff
|
tree
2019-03-01
Roland Schul
z
Impro
v
e documentatio
n
links
commit
|
commitdiff
|
tree
2019-02-19
Roland Schu
l
z
Add GMX_OCL_SHOW_DIAGNOSTICS env
o
ption
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
Improve libs
t
d++
h
an
d
ling
commit
|
commitdiff
|
tree
2019-02-11
Roland Schulz
R
e
move
EmptyArrayRef
commit
|
commitdiff
|
tree
2019-02-08
Roland S
c
h
u
l
z
Fix si
g
n war
n
ing
commit
|
commitdiff
|
tree
2019-02-07
Roland
Schulz
R
e
vert
s
i
ze to be unsigned fo
r
ArrayRef
commit
|
commitdiff
|
tree
2019-02-07
Rol
a
n
d
Schulz
Add ssize and
r
emove s
t
ati
c
_cas
t
s
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Rename all source fi
l
es from - to _
f
o
r consistency
.
commit
|
commitdiff
|
tree
2019-02-04
Rolan
d
Schul
z
Fix
cmake policy warn
i
ng
commit
|
commitdiff
|
tree
2019-02-04
R
oland Schulz
Replace
compat::make_un
i
qu
e
with
s
td::make_unique
commit
|
commitdiff
|
tree
2019-02-02
Roland Schu
l
z
Fix Intel compiler on W
i
ndows build
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Renamed listed-
f
orces to listed_forces
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Remove reliance on inconsis
t
ent cmake f
e
ature testing
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Add reco
m
mend
a
tion
o
f how
to compil
e
wit
h
MPI
commit
|
commitdiff
|
tree
2019-01-31
Rol
a
nd Schulz
F
i
x c
l
f
ft
b
uild
commit
|
commitdiff
|
tree
2019-01-30
Roland Schulz
Change all C to C++ o
u
tside of TNG
commit
|
commitdiff
|
tree
2019-01-29
Roland Schulz
Add cmake
C++
1
4 feature
check
commit
|
commitdiff
|
tree
2019-01-28
Roland Schul
z
Resol
v
e C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-26
Roland
S
c
h
ulz
Fix clang warning
commit
|
commitdiff
|
tree
2019-01-26
R
olan
d
Sch
u
l
z
Fix misc
clang warnin
g
s
commit
|
commitdiff
|
tree
2019-01-25
Roland Schulz
Require C++
1
4
commit
|
commitdiff
|
tree
2019-01-25
Rol
a
n
d
Schulz
Work-
a
round for ICC bug in simd
-
tests
commit
|
commitdiff
|
tree
2019-01-23
R
o
land Schulz
Mer
g
e release-2019 int
o
mast
e
r
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
M
e
r
g
e
relea
s
e-2018 into
r
elea
s
e-2019
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Rename gmx Var
i
a
nt to Any
commit
|
commitdiff
|
tree
2019-01-23
Roland Schul
z
Turn Sy
s
temAtomIte
r
ator
i
nto pr
o
per
i
terator
commit
|
commitdiff
|
tree
2019-01-15
Rola
n
d S
c
hulz
Requ
i
re cmake 3
.
9
.
6
commit
|
commitdiff
|
tree
2018-12-13
Rola
n
d Sc
h
ulz
R
emo
v
e
unused M
d
runComparisonFixture
commit
|
commitdiff
|
tree
2018-11-16
Roland Sch
u
lz
Merge release
-
2019 i
n
to master
commit
|
commitdiff
|
tree
2018-10-09
Rola
n
d
S
c
h
ulz
Fix MSAN erro
r
s
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
O
CL:
Add
const to function argum
e
nts
commit
|
commitdiff
|
tree
2018-10-08
R
o
land Schulz
Add OC
L
kernel t
a
rget
commit
|
commitdiff
|
tree
2018-10-08
R
o
l
and Schulz
Fix OCL comp
i
ler warnings
commit
|
commitdiff
|
tree
2018-10-08
Roland
S
c
h
ulz
Remove majority
o
f O
C
L com
m
and line constant
s
commit
|
commitdiff
|
tree
2018-10-05
R
o
l
and S
c
hulz
Fi
x
multiple
bug
s
d
e
t
ecte
d
on Windows
commit
|
commitdiff
|
tree
2018-10-05
Rol
a
nd Schulz
OCL:
M
ake
variables const
commit
|
commitdiff
|
tree
2018-10-04
Roland Schulz
Use subgroup for warp_an
y
a
n
d CJ
4
prefetch
commit
|
commitdiff
|
tree
2018-10-02
Roland Schulz
Use subgroup shuffl
e
for
reduction
commit
|
commitdiff
|
tree
2018-10-02
Rolan
d
Schulz
Narrow scope of
I
C
C
c
om
p
i
l
er work-aroun
d
commit
|
commitdiff
|
tree
2018-09-27
Roland Schulz
R
e
c
o
gni
z
e Intel GPU as com
p
atible
commit
|
commitdiff
|
tree
2018-09-21
Rol
a
nd Schulz
Fix c
l
ang-tidy warning
s
for
c
lang 7
commit
|
commitdiff
|
tree
2018-09-18
Roland S
c
h
ulz
Fix bitmask pr
i
nting
commit
|
commitdiff
|
tree
2018-09-15
Roland
S
chulz
Replace slave
with agent
commit
|
commitdiff
|
tree
2018-09-14
Roland Schulz
Warn for ty
p
e
mismatch
for gmx p
r
int
f
like
f
u
nctions 3/3
commit
|
commitdiff
|
tree
2018-09-13
Ro
l
a
nd
Sc
h
ulz
R
em
o
v
e
spa
r
c
6
4_hpc_ace nonbo
n
ded ker
n
els
commit
|
commitdiff
|
tree
2018-09-13
Roland
S
chulz
Remov
e
useless commen
t
s
commit
|
commitdiff
|
tree
2018-09-12
Rol
a
nd
S
chulz
Warn
f
or
t
y
p
e
mismatch f
o
r gmx p
r
intf lik
e
f
u
nctio
n
s 2/3
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Add SSE2 + doub
l
e config
commit
|
commitdiff
|
tree
2018-09-12
R
o
land Sch
u
lz
Remove
cplus
c
plus ifdefs
commit
|
commitdiff
|
tree
2018-09-12
R
oland Schulz
Fix
clan
g
-tid
y
w
arn
i
n
gs for
O
CL
commit
|
commitdiff
|
tree
2018-09-11
Roland Schulz
F
ix SSE4
.
1 a
f
t
e
r c
h
ange to C
+
+
commit
|
commitdiff
|
tree
2018-09-11
Roland Schu
l
z
C
ompile nonbonded k
e
rnels as C++
commit
|
commitdiff
|
tree
2018-09-10
Rolan
d
Schu
l
z
Replace rounding using int(x+0
.
5) with roundToInt
commit
|
commitdiff
|
tree
2018-09-10
Rolan
d
Schulz
Add roundToIn
t
commit
|
commitdiff
|
tree
2018-09-07
Roland Schulz
cl
a
ng-tid
y
: overr
i
d
e
commit
|
commitdiff
|
tree
2018-09-07
Roland
S
chu
l
z
Simp
l
i
f
y Alloc
a
tor
commit
|
commitdiff
|
tree
2018-09-06
R
o
l
a
n
d Schu
l
z
H
ostA
l
locator: Remo
v
e unnecessary
templat
e
commit
|
commitdiff
|
tree
2018-09-06
R
oland Schulz
Remov
e
pin/unpi
n
from HostAllocato
r
commit
|
commitdiff
|
tree
2018-09-06
R
oland Schulz
Cha
n
ge CanBePinned to
P
i
nnedIfS
u
pporte
d
commit
|
commitdiff
|
tree
2018-09-05
Roland S
c
hulz
Remove meta inform
a
tion fr
o
m host allocato
r
policy
commit
|
commitdiff
|
tree
2018-09-03
Roland Schulz
Redu
c
e duplication i
n
gp
u
_utils
commit
|
commitdiff
|
tree
2018-09-02
Roland Schulz
Turn
D
lbState int
o
scoped enu
m
commit
|
commitdiff
|
tree
2018-08-29
Roland S
c
h
u
lz
Document c
l
ang-tidy libstdc++ i
n
c
o
m
p
atibility
commit
|
commitdiff
|
tree
2018-08-29
Roland Schul
z
U
s
e more const in
h
ardwaret
o
po
l
ogy
commit
|
commitdiff
|
tree
2018-08-29
R
oland Schu
l
z
F
ix c
l
ang-tidy
build wit
h
libstd
c
++ >= 7
commit
|
commitdiff
|
tree
2018-08-28
Rolan
d
Schulz
Ad
d
h
ard limi
t
for line length
commit
|
commitdiff
|
tree
2018-08-27
Roland Schulz
Enable more clang-tidy checks for new code
commit
|
commitdiff
|
tree
2018-08-20
Roland Schulz
Remove ma
c
ros in
utility/tests/arrayr
e
f
commit
|
commitdiff
|
tree
2018-08-19
Roland Schulz
Fix simd-test
commit
|
commitdiff
|
tree
2018-08-18
Rolan
d
Schulz
r
eadability
-
i
m
p
licit-bo
o
l-conv
e
rsio
n
2/2
commit
|
commitdiff
|
tree
2018-08-18
Rola
n
d Schulz
r
e
a
d
a
b
ility
-
implici
t
-bool-conversio
n
1/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Sc
h
u
l
z
clang-tidy modernize
commit
|
commitdiff
|
tree
2018-08-18
Ro
l
and Sc
h
ulz
c
l
a
ng-
t
idy
:
google
t
ests applic
a
ble
commit
|
commitdiff
|
tree
2018-08-18
Rola
n
d
S
chu
l
z
Enable clang tidy/warnings for t
e
s
t
s
commit
|
commitdiff
|
tree
2018-08-14
Roland S
c
hulz
Fix int/bool
bugs
commit
|
commitdiff
|
tree
2018-08-14
Roland Schulz
Remove BasicVector
.
as_vec
commit
|
commitdiff
|
tree
2018-08-13
Ro
l
and Schulz
Remo
v
e c
o
de duplication in trajana/modules/trajecto
r
y
commit
|
commitdiff
|
tree
2018-08-13
Roland Sch
u
lz
Remove cpp
c
hec
k
commit
|
commitdiff
|
tree
2018-08-13
R
o
land Schulz
Fix MSD
commit
|
commitdiff
|
tree
2018-08-12
R
oland Schulz
3/3 of o
l
d-style casting
commit
|
commitdiff
|
tree
2018-08-12
Roland Schulz
Add _rea
l
user
defined literal
commit
|
commitdiff
|
tree
2018-08-11
R
oland Schulz
Enable clang-tidy for headers
commit
|
commitdiff
|
tree
2018-08-10
Roland Schulz
A
v
o
i
d
using global
v
ariab
l
es
in programs
commit
|
commitdiff
|
tree
2018-08-08
R
ol
a
nd Sc
h
u
l
z
2/3 of old-styl
e
casti
n
g
commit
|
commitdiff
|
tree
2018-08-08
Roland Schu
l
z
F
i
x
p
a
rt of old-
s
tyle casting
commit
|
commitdiff
|
tree
2018-08-08
Rol
a
nd
Schul
z
Remove gm
x
custo
m
fi
x
ed
int (e
.
g
.
gmx_int6
4
_t
)
types
commit
|
commitdiff
|
tree
2018-08-07
Roland Sch
u
l
z
Fix clang-tidy MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
Ro
l
and Schul
z
C
h
a
nge gmx_
b
ool
f
r
om int
to
b
o
ol
commit
|
commitdiff
|
tree
2018-08-06
Rolan
d
S
chulz
Disa
b
le FPE for GCC
7
.
*
with opti
m
iza
t
ions
commit
|
commitdiff
|
tree
2018-08-04
Roland Schulz
clang-tidy: modernize make-u
n
ique/shared
commit
|
commitdiff
|
tree
2018-07-30
Roland
S
chulz
Disa
b
le FPEs a
t
end
o
f ru
n
ner
commit
|
commitdiff
|
tree
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