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More quotes
2019-08-29
Mark Abraham
More q
u
otes
commit
|
commitdiff
|
tree
2019-08-28
Pasca
l
M
e
rz
Introduc
e
signaller
s
for
modular i
n
tegrator
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Fix return val
u
e
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
F
ix in
t
eg
r
at
i
on
i
ssues
commit
|
commitdiff
|
tree
2019-08-28
Pascal Mer
z
I
n
troduce the main
modular simulator
interfaces and
.
.
.
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
C
han
g
e tolerance for normal mode tests
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clang-ti
d
y nightly test w
i
th SIMD + OpenCL
commit
|
commitdiff
|
tree
2019-08-28
S
z
ilárd Páll
Move n
o
nbonded GPU wait timing into th
e
GPU mod
u
le
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add int
e
gration
t
ests for exact re
s
tarts
commit
|
commitdiff
|
tree
2019-08-27
Christian Bl
a
u
A
d
d den
s
i
t
y fitting pa
r
ameters
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Access to GaussTr
a
nsform3D data
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add index grou
p
option to density f
i
ttin
g
commit
|
commitdiff
|
tree
2019-08-26
P
a
ul Bauer
Remove sec
t
ion chec
k
ing api leve
l
commit
|
commitdiff
|
tree
2019-08-26
P
aul Bauer
Remove
i
nst
a
l
led h
e
aders f
r
o
m
CMake
commit
|
commitdiff
|
tree
2019-08-26
Artem Zhmur
o
v
Add temperatur
e
coupling to
CUDA Leap-Frog
i
ntegrator
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eri
c
Irrgang
M
o
v
e gmxapicompa
t
TPR t
o
ols to libg
m
xapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric
I
rrgang
Reduce artificial
header dependencies in restraint
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
Christian
B
l
au
Activa
t
i
o
n of d
e
nsity fitt
i
n
g
a
nd move of
module notificat
i
ons
commit
|
commitdiff
|
tree
2019-08-25
S
z
i
l
árd Páll
cla
n
g-t
i
dy
8
fixes for
the
G
PU host code-path
commit
|
commitdiff
|
tree
2019-08-25
S
z
ilárd Páll
Further fixes for cl
a
ng-tidy clang version
8
commit
|
commitdiff
|
tree
2019-08-23
Paul Bau
e
r
R
e
mo
v
es checke
r
for i
n
st
a
ll
e
d files
commit
|
commitdiff
|
tree
2019-08-23
Sz
i
lárd Páll
Fix clang-tidy warnings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark
A
braham
Update
c
lang-tidy to
clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Merge branch
release-20
1
9
commit
|
commitdiff
|
tree
2019-08-22
Mark Ab
r
a
ham
Improve clan
g
-anal
y
zer b
u
il
d
t
ime
commit
|
commitdiff
|
tree
2019-08-22
M
.
Er
i
c Irrgang
C
++ co
d
e and Python bindings
f
o
r T
P
R parameter read
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
Berk H
e
ss
Fix pe
r
turbed bonded bug
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eri
c
Irrgang
Enable GMXAPI by default
.
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
M
e
rge tw
o
d
i
hed
r
al f
u
nction
s
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Use shift
F
orces in ForceOu
p
ut
s
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect
_mm_pause()
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
Fix issues for
c
l
a
ng-a
n
alyzer-8
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
M
ake bonded
virial
compu
t
ation cond
i
tional
commit
|
commitdiff
|
tree
2019-08-19
Szi
l
árd Páll
Switc
h
to ARM HPC
t
o
olchai
n
v1
9
.
2
in
post-sub
m
it
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_ma
t
rix, t
_
mappin
g
,
t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Mar
k
Abraham
Mo
d
ernize t_ps
d
ata
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Work aro
u
nd
c
lang CUD
A
de
v
ice c
o
de codegen bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd P
á
ll
Fi
x
sim
_
util
.
cpp
copyright head
e
r
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update testin
g
matrice
s
and fix warnings
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop
n
b
n
xm/grid
.
h depending on SIM
D
module
commit
|
commitdiff
|
tree
2019-08-15
Szil
á
rd Páll
Fix Ope
n
CL gat
h
er redu
c
tion
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
In
f
o class
to name and ge
n
erate the densityfitting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Mark Abrah
a
m
Fi
x
vv
integrators
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric I
r
rg
a
ng
Add i
n
iti
a
l
.
clang-
f
ormat file
.
commit
|
commitdiff
|
tree
2019-08-13
M
a
rk A
b
r
a
h
am
Fi
x
i
cc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric
I
rrgang
Introduce Conte
x
t requir
e
ment
.
commit
|
commitdiff
|
tree
2019-08-12
Mark
Abraham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
M
a
r
k Abra
h
am
Fix ocl
_
kernel target
commit
|
commitdiff
|
tree
2019-08-12
Pascal M
e
rz
Use new setenv functio
n
for energyou
t
put test
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgang
Sep
a
r
a
t
e ou
t
some abstract b
a
se classes
.
commit
|
commitdiff
|
tree
2019-08-09
Artem
Z
hm
u
r
ov
Prepare U
p
d
a
te and
C
o
n
straints for
Domain D
e
compo
s
i
t
ion
commit
|
commitdiff
|
tree
2019-08-09
Art
e
m
Zhm
u
rov
R
e
factori
n
g of the
S
E
T
TL
E
tes
t
s
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD accel
e
rat
i
on for F_F
O
URDI
H
S
a
nd F_PI
D
IHS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix estimate of
the size of
a
j list
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
A
d
d gmxapi_pytest custom target to CMak
e
`che
c
k` targ
e
t
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric I
r
rga
n
g
Allow gmxapi Python package tests to be run from GROM
A
CS
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
Christi
a
n Blau
H
a
r
m
onize
mrc density form
a
t extents w
i
t
h r
e
st of code
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric
I
r
rga
n
g
Reen
a
b
l
e gte
s
t_main target
.
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop testing ICC
on Windows
commit
|
commitdiff
|
tree
2019-08-08
A
rtem Zhm
u
rov
Refactor Lea
p
-Frog test
s
and
con
n
ect them to CPU v
e
rsi
o
n
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Irrga
n
g
Use gmoc
k
and gte
s
t targ
e
ts
from go
o
gl
e
test
-
r
elease
.
.
.
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Move o
w
nership of kinetic energy
object t
o
ISimu
l
ator
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
A
dded Si
m
u
l
ator c
o
mpar
i
son
t
est
commit
|
commitdiff
|
tree
2019-08-05
Mark
Abra
h
am
Remove libgromacs_generated
c
on
t
ri
b
ution
s
from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
yongwangCP
H
Solve iss
u
e wit
h
demux
.
pl
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
R
e
m
ove
a
po
i
nter
i
n t_for
c
erec
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
F
i
x n
b
nxm GPU m
e
m
ory
re
s
e
r
vation issue
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Manage
compiler f
l
ags and some incl
u
de
o
pti
o
ns
per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abraham
I
mpro
v
e use of object l
i
bra
r
ies in
libgrom
a
cs
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
rah
a
m
Merge
"Merg
e
r
ele
a
se-2019
i
n
t
o mas
t
er"
commit
|
commitdiff
|
tree
2019-07-31
Berk H
e
s
s
Add grompp
w
arning with use of GROMOS
F
F
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmu
r
ov
Introduce functio
n
that checks
i
f the computations
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
S
z
i
lárd Páll
Fixes
fo
r
F buffer ops
change
commit
|
commitdiff
|
tree
2019-07-31
Berk H
e
ss
Remove n
e
ed for GROMOS FF
in test
commit
|
commitdiff
|
tree
2019-07-31
Pascal
M
erz
Rename Simulator to Leg
a
cySimulator
commit
|
commitdiff
|
tree
2019-07-31
Sz
i
lárd Páll
M
o
ve cycle co
u
n
t
in
g
into the GPU bonde
d
modu
l
e
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Rep
o
r
t when development
f
eatu
r
e flags are u
s
e
d
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move e
n
d of st
e
p GPU tas
k
launch
e
s to a function
commit
|
commitdiff
|
tree
2019-07-30
P
aul Bau
e
r
Ad
d
wr
a
p
per for outputada
p
t
er methods
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
Convert Ewal
d
correctio
n
tables to C++
commit
|
commitdiff
|
tree
2019-07-26
Berk
H
ess
Add d
e
fault
initializatio
n
t
o i
n
t
e
ra
c
tio
n
_co
n
st_t
commit
|
commitdiff
|
tree
2019-07-26
Chris
t
ian
Blau
Fix f
a
il
i
ng c
h
e
ck-so
u
rce targ
e
t on python
3
.
6
commit
|
commitdiff
|
tree
2019-07-25
Berk
H
ess
Split canDe
t
ec
t
Gp
u
s()
commit
|
commitdiff
|
tree
2019-07-25
Sz
i
lárd Páll
Only stop the CUDA profil
e
r if there are devices
commit
|
commitdiff
|
tree
2019-07-24
P
aul
B
auer
Fi
x
doxygen in coordianteio files
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
A
d
d outputadapter
s
(3/3)
commit
|
commitdiff
|
tree
2019-07-24
M
.
Er
i
c
I
rrga
n
g
F
ix
gmxa
p
i notebook imag
e
and sampl
e
_
r
e
straint docker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgan
g
Improve gmxapi
dock
e
r test
i
n
g
environ
m
e
nt
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Eric Irrgang
Do
n
'
t install sample rest
r
a
i
nt pa
c
k
age by d
e
f
a
u
l
t
.
commit
|
commitdiff
|
tree
2019-07-23
Ke
v
in
Boy
d
Modernize syn
t
ax of enable_if
a
nd tra
i
t
s to
use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
David van de
r
S
p
oe
l
Fixed
s
mall bu
g
in gmx anaeig
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eri
c
Irrgang
In
c
o
r
porate sa
m
ple_re
s
traint reposi
t
o
r
y
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
E
r
ic Irrgang
Begin CM
a
ke front-end for
Python
packag
i
ng machinery
.
commit
|
commitdiff
|
tree
2019-07-08
Szilárd
Páll
Elimin
a
t
e
a use
o
f
double precision in
t
he GP
U
bonde
d
.
.
.
commit
|
commitdiff
|
tree
2019-07-08
Berk H
e
ss
Store nbnxm g
r
idSe
t
data
in GridSetData
commit
|
commitdiff
|
tree
2019-07-05
Mark
A
braham
Moder
n
ize Fin
d
Hwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-05
M
.
E
ric Irrgang
Pytho
n
bin
d
i
ngs for mdrun
.
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fu
r
t
h
er
c
lang-tid
y
-7
fix
commit
|
commitdiff
|
tree
2019-07-03
A
r
tem Zhmurov
Combine
CUDA L
e
ap-Frog, LINCS and SETTLE
.
II
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Up
d
ates to math/v
e
c
.
h
commit
|
commitdiff
|
tree
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