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GROMACS 2021 first beta release
2020-09-10
Ro
l
and
S
chulz
Fi
x
Vi
s
u
al
Studi
o
build
commit
|
commitdiff
|
tree
2020-09-10
Rolan
d
Schulz
Si
m
pify
Checkpoin
t
Data
commit
|
commitdiff
|
tree
2020-07-06
Roland Schulz
Modernize ST
L
usage
commit
|
commitdiff
|
tree
2020-07-01
Roland Schulz
Simplify Ite
r
ators
commit
|
commitdiff
|
tree
2020-06-26
Roland
S
chulz
Change Ar
r
a
yRef to use a prope
r
it
e
rato
r
commit
|
commitdiff
|
tree
2020-06-26
Roland Schulz
MKL NULL-
>
null
p
tr and remove dead code
commit
|
commitdiff
|
tree
2020-06-24
Roland Schu
l
z
Fix OpenCL in
s
tall
commit
|
commitdiff
|
tree
2020-06-24
Roland Schulz
F
ix clFF
T
bu
i
ld witho
u
t GMX_LOAD_PLUGIN
S
commit
|
commitdiff
|
tree
2020-06-23
Rol
a
nd
Sc
h
ulz
D
o
n't p
r
int py
g
ments
e
rror
commit
|
commitdiff
|
tree
2020-05-11
Roland Sch
u
lz
Fix Clang Cuda flags
commit
|
commitdiff
|
tree
2020-05-11
Roland Schulz
Fix Clang CUDA for Clang>=9
commit
|
commitdiff
|
tree
2020-04-28
Rolan
d
Schulz
Add clang WA
commit
|
commitdiff
|
tree
2020-04-28
R
ola
n
d Schu
l
z
Fix MSVC 2019 te
s
t f
a
i
l
ures
commit
|
commitdiff
|
tree
2020-04-25
R
oland Schu
l
z
F
i
x MSVC 20
1
9 warn
i
n
gs
commit
|
commitdiff
|
tree
2020-01-08
Roland Schulz
Me
r
ge rele
a
se-2019 in
t
o rele
a
se-2020
commit
|
commitdiff
|
tree
2020-01-07
Roland S
c
hulz
Workaround for I
C
C 19u5 and 20i
n
itia
l
commit
|
commitdiff
|
tree
2020-01-07
Roland
S
c
h
u
lz
A
d
d supp
o
rt for I
C
C NextGen wi
t
h MKL
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
Fix
U
B
vector
u
sage
commit
|
commitdiff
|
tree
2019-03-27
Roland Schulz
Fix
U
B vector usa
g
e
commit
|
commitdiff
|
tree
2019-03-08
R
o
l
and Sc
h
ulz
Fix ICC warnings
commit
|
commitdiff
|
tree
2019-03-01
R
oland S
c
hulz
I
m
prove do
c
um
e
ntati
o
n lin
k
s
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
A
dd GMX_OCL_SH
O
W_D
I
AG
N
OS
T
ICS env option
commit
|
commitdiff
|
tree
2019-02-19
Roland Schu
l
z
Improve
l
ibstd++ handlin
g
commit
|
commitdiff
|
tree
2019-02-11
Roland Schu
l
z
Remove Emp
t
yArrayR
e
f
commit
|
commitdiff
|
tree
2019-02-08
R
o
l
and Schulz
Fix sign warning
commit
|
commitdiff
|
tree
2019-02-07
Ro
l
and Sch
u
lz
R
e
vert size to
b
e
unsigned for Arra
y
Ref
commit
|
commitdiff
|
tree
2019-02-07
Roland Sc
h
u
l
z
Add
s
s
i
z
e and remove static_c
a
sts
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Rename all source file
s
fr
o
m - to _
for
c
onsiste
n
cy
.
commit
|
commitdiff
|
tree
2019-02-04
Roland Sc
h
ulz
Fix cmake policy warning
commit
|
commitdiff
|
tree
2019-02-04
Rolan
d
Schulz
Rep
l
a
ce compat::
m
ake_unique with std::make_un
i
que
commit
|
commitdiff
|
tree
2019-02-02
Roland Sc
h
ulz
Fix Intel compiler
o
n
W
indows
b
uild
commit
|
commitdiff
|
tree
2019-02-02
Rola
n
d Schulz
Renamed listed
-
for
c
e
s
t
o
l
i
s
ted_forces
commit
|
commitdiff
|
tree
2019-02-02
Roland S
c
h
ulz
Remove reliance on in
c
onsist
e
nt cmake featu
r
e testing
commit
|
commitdiff
|
tree
2019-02-02
R
o
land Schulz
A
dd re
c
ommendation o
f
how to co
m
pil
e
with MPI
commit
|
commitdiff
|
tree
2019-01-31
R
o
la
n
d Schulz
Fix c
l
fft build
commit
|
commitdiff
|
tree
2019-01-30
R
oland Sch
u
lz
C
h
a
nge
all C to C++ out
s
ide of TNG
commit
|
commitdiff
|
tree
2019-01-29
R
oland Schulz
Add cmake
C
+
+14 fe
a
ture
check
commit
|
commitdiff
|
tree
2019-01-28
Roland Schulz
Resolve C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
F
i
x clang warn
i
ng
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fix mi
s
c clang warni
n
gs
commit
|
commitdiff
|
tree
2019-01-25
R
o
land Schulz
R
equire C++1
4
commit
|
commitdiff
|
tree
2019-01-25
Rolan
d
Schulz
Work
-
around for ICC b
u
g in simd-tests
commit
|
commitdiff
|
tree
2019-01-23
R
o
land
S
chulz
M
e
rge r
e
lease-2019 i
n
to ma
s
ter
commit
|
commitdiff
|
tree
2019-01-23
Roland
Schulz
Merge release-2018 into release-2019
commit
|
commitdiff
|
tree
2019-01-23
Rol
a
nd Sch
u
l
z
Rename gm
x
V
ariant to Any
commit
|
commitdiff
|
tree
2019-01-23
Roland
Schulz
Turn Sy
s
te
m
A
tomIterator
i
n
to p
r
op
e
r
iterat
o
r
commit
|
commitdiff
|
tree
2019-01-15
Rol
a
nd Schulz
Require
cmake 3
.
9
.
6
commit
|
commitdiff
|
tree
2018-12-13
Roland Schulz
Remove un
u
sed MdrunComparisonFixture
commit
|
commitdiff
|
tree
2018-11-16
Rol
a
nd Sc
h
ul
z
Merge release-2
0
19
i
n
to
master
commit
|
commitdiff
|
tree
2018-10-09
Roland
S
ch
u
l
z
Fix MSAN er
r
ors
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
OCL:
Add cons
t
t
o f
u
nction arguments
commit
|
commitdiff
|
tree
2018-10-08
Rolan
d
Schu
l
z
Add
O
CL kernel target
commit
|
commitdiff
|
tree
2018-10-08
Roland S
c
hulz
F
i
x O
C
L compil
e
r w
a
rnings
commit
|
commitdiff
|
tree
2018-10-08
Roland Schulz
Remove majority of OCL
c
ommand line constants
commit
|
commitdiff
|
tree
2018-10-05
Rola
n
d
S
chulz
F
ix multiple bugs
detected o
n
Win
d
ows
commit
|
commitdiff
|
tree
2018-10-05
Rola
n
d
Sc
h
ulz
OCL: Mak
e
variables const
commit
|
commitdiff
|
tree
2018-10-04
Roland Schulz
U
s
e subgroup f
o
r warp_any an
d
C
J
4 prefetch
commit
|
commitdiff
|
tree
2018-10-02
Roland Schulz
U
se subgroup
s
h
uffle for reduction
commit
|
commitdiff
|
tree
2018-10-02
Roland Schulz
Narrow sco
p
e of
I
C
C compiler work-around
commit
|
commitdiff
|
tree
2018-09-27
Rol
a
nd
Schulz
Rec
o
g
ni
z
e
Intel GPU as compatible
commit
|
commitdiff
|
tree
2018-09-21
Roland Schu
l
z
Fix clang-tidy warnings for clang 7
commit
|
commitdiff
|
tree
2018-09-18
Roland Schulz
Fix bi
t
ma
s
k printing
commit
|
commitdiff
|
tree
2018-09-15
Roland Schulz
Rep
l
ace slave with ag
e
nt
commit
|
commitdiff
|
tree
2018-09-14
Roland Sch
u
lz
Warn for type
m
i
sm
a
tch fo
r
gmx printf like funct
i
ons 3/3
commit
|
commitdiff
|
tree
2018-09-13
R
oland Schulz
Remove sp
a
rc64_hpc_ace
n
onbo
n
ded kernels
commit
|
commitdiff
|
tree
2018-09-13
R
oland Sch
u
lz
Remov
e
useless c
o
mments
commit
|
commitdiff
|
tree
2018-09-12
Roland Schulz
Warn for type mismatch for g
m
x pri
n
tf like functions 2/3
commit
|
commitdiff
|
tree
2018-09-12
R
o
land Schulz
Add SSE
2
+ double con
f
ig
commit
|
commitdiff
|
tree
2018-09-12
Rol
a
nd S
c
hulz
Rem
o
v
e cplusc
p
l
u
s i
f
de
f
s
commit
|
commitdiff
|
tree
2018-09-12
Rola
n
d Sch
u
l
z
F
i
x
clang-tidy warnings for OCL
commit
|
commitdiff
|
tree
2018-09-11
R
o
land Schu
l
z
Fix SSE4
.
1 after change to
C++
commit
|
commitdiff
|
tree
2018-09-11
Roland Schul
z
C
ompile nonbo
n
ded kernels as C++
commit
|
commitdiff
|
tree
2018-09-10
Roland Sc
h
ul
z
R
eplace rounding using
int(x+0
.
5
)
with
r
oun
d
ToInt
commit
|
commitdiff
|
tree
2018-09-10
Roland Schulz
Add rou
n
dToInt
commit
|
commitdiff
|
tree
2018-09-07
Ro
l
and Schul
z
clang-
t
i
dy: over
r
i
de
commit
|
commitdiff
|
tree
2018-09-07
R
o
land Schu
l
z
Sim
p
lify Al
l
ocator
commit
|
commitdiff
|
tree
2018-09-06
Roland Sc
h
ulz
H
o
stAllocator: Remove unnece
s
s
a
r
y t
e
mplate
commit
|
commitdiff
|
tree
2018-09-06
Roland Schulz
Remove pin/unpin from
H
ostAllocator
commit
|
commitdiff
|
tree
2018-09-06
R
oland Schul
z
C
hang
e
C
a
nBePinned
to PinnedIfSup
p
orte
d
commit
|
commitdiff
|
tree
2018-09-05
Roland Schulz
Remove met
a
informa
t
i
on fr
o
m host allocator
policy
commit
|
commitdiff
|
tree
2018-09-03
Rola
n
d Schulz
R
e
duce duplic
a
tio
n
in gpu_
u
tils
commit
|
commitdiff
|
tree
2018-09-02
Ro
l
and Schulz
Turn Dlb
S
tate
i
nto
sco
p
ed enum
commit
|
commitdiff
|
tree
2018-08-29
R
ola
n
d Schulz
Doc
u
me
n
t clan
g
-t
i
d
y
l
i
bstdc++ in
c
ompa
t
i
bility
commit
|
commitdiff
|
tree
2018-08-29
Rol
a
nd Sc
h
ulz
Use more const in hardwaretopo
l
og
y
commit
|
commitdiff
|
tree
2018-08-29
R
ola
n
d
Schu
l
z
Fix clan
g
-tidy build with libstdc++ >= 7
commit
|
commitdiff
|
tree
2018-08-28
R
o
land
S
chulz
Add har
d
limit
f
or line
l
e
n
gth
commit
|
commitdiff
|
tree
2018-08-27
Roland Schulz
E
nable more cl
a
ng-
t
idy checks for new
code
commit
|
commitdiff
|
tree
2018-08-20
Rol
a
nd Sc
h
ulz
Rem
o
ve
macros in utility/t
e
sts
/
arrayref
commit
|
commitdiff
|
tree
2018-08-19
Ro
l
an
d
Schulz
Fix sim
d
-test
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd Schul
z
rea
d
ability-i
m
plicit-bool-conversion 2
/
2
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd Schulz
r
e
adability-i
m
plicit-
b
ool-co
n
versio
n
1/2
commit
|
commitdiff
|
tree
2018-08-18
R
oland Sc
h
u
l
z
c
l
ang-tidy modernize
commit
|
commitdiff
|
tree
2018-08-18
Roland
Schulz
clang-tidy: go
o
gle tests a
p
plicable
commit
|
commitdiff
|
tree
2018-08-18
R
o
la
n
d
S
chulz
En
a
ble clang tidy/warni
n
gs for tests
commit
|
commitdiff
|
tree
2018-08-14
R
o
land Schulz
F
i
x
i
nt/b
o
o
l bugs
commit
|
commitdiff
|
tree
2018-08-14
Roland Schulz
Remove BasicVector
.
as_
v
ec
commit
|
commitdiff
|
tree
2018-08-13
Roland
S
chulz
R
e
m
ove code duplication in tr
a
jana/modules
/
tr
a
jectory
commit
|
commitdiff
|
tree
2018-08-13
R
o
l
and
S
chulz
Remove cppcheck
commit
|
commitdiff
|
tree
2018-08-13
Roland S
c
h
u
lz
Fix MSD
commit
|
commitdiff
|
tree
2018-08-12
Roland Schulz
3/3
o
f o
l
d-style c
a
sting
commit
|
commitdiff
|
tree
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