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More quotes
2019-08-29
Mark A
b
raham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Pascal Mer
z
I
ntrodu
c
e signallers for modular integrator
commit
|
commitdiff
|
tree
2019-08-28
Paul
Bauer
Fi
x
return val
u
e
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Fix integration issues
commit
|
commitdiff
|
tree
2019-08-28
Pa
s
c
al Merz
I
ntroduce th
e
main modular
s
imulator interface
s
and
.
.
.
commit
|
commitdiff
|
tree
2019-08-28
Pa
u
l Bauer
Change
t
oler
a
nce for n
o
rmal
m
ode
tes
t
s
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Páll
Add clang-
t
idy
n
ightl
y
test with
S
IMD
+
OpenCL
commit
|
commitdiff
|
tree
2019-08-28
Szilárd Pá
l
l
Move
n
onbonded GPU wait tim
i
ng in
t
o
the GPU module
commit
|
commitdiff
|
tree
2019-08-27
Mark
A
braham
Add
integration tests for exact restart
s
commit
|
commitdiff
|
tree
2019-08-27
C
hr
i
stia
n
Blau
Ad
d
density fitting parameters
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Access to
GaussTransform3D data
commit
|
commitdiff
|
tree
2019-08-27
Chris
t
ian Blau
Add in
d
ex
gro
u
p option to d
e
nsity
f
i
ttin
g
commit
|
commitdiff
|
tree
2019-08-26
Paul B
a
uer
Remove
section check
i
ng api level
commit
|
commitdiff
|
tree
2019-08-26
Pau
l
B
auer
R
e
m
ove installed
h
ead
e
r
s
f
r
om CMa
k
e
commit
|
commitdiff
|
tree
2019-08-26
A
r
tem Zhmurov
Add tempe
r
a
ture coupling to CUDA Leap
-
Frog
i
ntegrator
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Move gmxap
i
compat
T
PR tools
t
o libgmxapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric Irrgang
Reduce art
i
ficial
h
ead
e
r dependencies in res
t
raint
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
C
h
ristian Blau
Activation of
d
ensity
fit
t
ing and move of module
n
otifications
commit
|
commitdiff
|
tree
2019-08-25
Szi
l
árd Páll
c
l
ang-ti
d
y
8 fixes for
t
he GPU
ho
s
t code-
p
ath
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
Further fixes for
c
l
a
ng-t
i
dy
clan
g
version 8
commit
|
commitdiff
|
tree
2019-08-23
Paul B
a
uer
Re
m
oves checker for inst
a
lled files
commit
|
commitdiff
|
tree
2019-08-23
Szilárd
P
ál
l
Fix clang-tidy warning
s
in
the OpenCL bui
l
d
commit
|
commitdiff
|
tree
2019-08-23
Mark Abrah
a
m
Update cl
a
ng-ti
d
y to cl
a
ng ver
s
ion 8
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k Abraham
Merge br
a
nch releas
e
-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Ab
r
aham
Improve c
l
ang
-
a
n
a
l
y
zer build time
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric
I
rrgang
C++
c
o
d
e and Python bind
i
ngs for TPR
para
m
eter read
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
B
erk Hes
s
Fix perturbed bonded bug
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Irrgang
E
n
abl
e
GMXAPI by default
.
commit
|
commitdiff
|
tree
2019-08-20
Berk Hes
s
Mer
g
e two dih
e
dral
functions
commit
|
commitdiff
|
tree
2019-08-20
B
e
rk
H
ess
Use
s
hi
f
tForces i
n
F
o
rceOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik Lindahl
A
vo
i
d
u
sing GMX_SIM
D
macros t
o
detect _
m
m_
p
a
use(
)
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraha
m
Fi
x
issues f
o
r clang-
a
n
a
lyzer-8
commit
|
commitdiff
|
tree
2019-08-20
B
e
rk Hess
Make bonded viria
l
computation conditional
commit
|
commitdiff
|
tree
2019-08-19
Szilárd P
á
ll
Sw
i
t
ch to AR
M
HPC
t
oolchain
v
19
.
2
i
n
po
s
t-submit
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k A
b
raham
Modernize t_matrix,
t
_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
ar
k
Abraha
m
Modernize t_psdat
a
commit
|
commitdiff
|
tree
2019-08-19
Szilárd Páll
Wor
k
aro
u
nd clang CUDA device code codege
n
bug
commit
|
commitdiff
|
tree
2019-08-16
Szilárd
P
áll
Fix
sim
_
u
t
il
.
c
pp
c
opyright header
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update
t
esting mat
r
i
c
e
s
a
nd f
i
x warn
i
ngs
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
braha
m
Stop nbnxm/gr
i
d
.
h
d
e
pendin
g
on SIMD modu
l
e
commit
|
commitdiff
|
tree
2019-08-15
Szilár
d
Pál
l
F
ix
Ope
n
CL gathe
r
r
educ
t
ion
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
Info class t
o
name
and generate the densityfitting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Mark
A
braham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgan
g
Add initial
.
cla
n
g
-
for
m
at
f
ile
.
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
b
raham
Fix icc 1
9
codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M
.
E
ric Irrgang
Int
r
o
d
uce Context
requirement
.
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abraha
m
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark Abra
h
a
m
Fix ocl
_
ke
r
ne
l
ta
r
get
commit
|
commitdiff
|
tree
2019-08-12
Pascal M
e
rz
Use new setenv function for energyoutput test
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgang
S
epar
a
te out som
e
abstract base cl
a
sses
.
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhm
u
r
o
v
Prepare Up
d
at
e
and Cons
t
raints
f
or
Dom
a
in Decomposition
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmurov
Refactoring of the SETT
L
E tests
commit
|
commitdiff
|
tree
2019-08-09
Ber
k
Hess
SI
M
D acce
l
eration for F_FOURDIHS and F_PID
I
HS
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abra
h
a
m
F
i
x est
i
mate of
t
he size of
a
j list
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric I
r
rgan
g
A
d
d
g
mxapi_p
y
test c
u
st
o
m target to CMake
`check
`
target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
A
ll
o
w g
m
xapi
Python package tests
t
o be ru
n
from GROMACS
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Harmonize mrc density for
m
at
e
x
t
e
nts with
re
s
t of co
d
e
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eri
c
Irrgang
R
e
ena
b
l
e
gtest_mai
n
t
arget
.
commit
|
commitdiff
|
tree
2019-08-08
M
ar
k
Abraha
m
Sto
p
testin
g
ICC
o
n Windows
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmur
o
v
Refactor Leap-
F
rog
tests and co
n
nect them
to
CPU version
commit
|
commitdiff
|
tree
2019-08-07
M
.
E
ric
I
rrgang
U
s
e
gmock and
g
t
es
t
targets from goo
g
le
t
est-r
e
lea
s
e
.
.
.
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Move ownershi
p
of kinetic en
e
rgy objec
t
to ISimulator
commit
|
commitdiff
|
tree
2019-08-05
P
asca
l
Merz
Added Simu
l
ator c
o
mpari
s
o
n test
commit
|
commitdiff
|
tree
2019-08-05
Ma
r
k Abr
a
ham
Remove libgro
m
acs_generated contributions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
y
ongw
a
n
g
CPH
Solve issue with
d
emux
.
pl
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Remove
a pointer in t_f
o
r
c
e
rec
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Fix
n
bnxm
G
P
U
m
emory reservati
o
n issue
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
M
a
nage compil
e
r
flags and
s
ome
include opti
o
ns per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k Abra
h
a
m
I
m
p
r
ove us
e
of object libr
a
ries in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
ham
Merge "Merge release-2019 in
t
o master"
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
Add
g
rompp
wa
r
ning w
i
t
h
use of GROM
O
S FF
commit
|
commitdiff
|
tree
2019-07-31
Art
e
m Zhmu
r
o
v
I
n
troduce function tha
t
checks if the comp
u
t
ations
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Pál
l
F
ixes
f
or F
b
u
f
f
e
r ops change
commit
|
commitdiff
|
tree
2019-07-31
Berk Hess
R
e
move need for GR
O
M
OS FF in test
commit
|
commitdiff
|
tree
2019-07-31
Pas
c
al Merz
Rename Simulator t
o
LegacySi
m
ulat
o
r
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Pá
l
l
Move
cycle c
o
unting into the
G
PU
bond
e
d
modul
e
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Re
p
ort when d
e
velopment feature flags are used
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Pá
l
l
Move
e
nd of step GPU task l
a
unches to
a functi
o
n
commit
|
commitdiff
|
tree
2019-07-30
P
a
ul Bauer
Add wrapper fo
r
o
u
tputada
p
ter methods
commit
|
commitdiff
|
tree
2019-07-28
Berk Hess
Conve
r
t Ewald co
r
recti
o
n tab
l
es to
C++
commit
|
commitdiff
|
tree
2019-07-26
Berk H
e
ss
Add de
f
ault initializa
t
i
o
n
to
inte
r
a
ction
_
const
_
t
commit
|
commitdiff
|
tree
2019-07-26
Christian Blau
F
i
x
f
ailing check-source ta
r
g
e
t on python3
.
6
commit
|
commitdiff
|
tree
2019-07-25
Berk Hess
S
plit canDetectGpus(
)
commit
|
commitdiff
|
tree
2019-07-25
Szilárd Páll
O
n
l
y stop th
e
CUDA pro
f
iler if there are devices
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix doxy
g
en
i
n coordianteio files
commit
|
commitdiff
|
tree
2019-07-24
Pa
u
l Bauer
Add outpu
t
adapte
r
s
(
3/3)
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eri
c
Irrga
n
g
Fix gmxapi not
e
book im
a
ge an
d
sample_restraint docker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
E
ric Ir
r
gan
g
Improve gmxapi do
c
k
er tes
t
i
ng
e
nv
i
r
onment
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Er
i
c
I
r
rg
a
ng
D
on't install samp
l
e restra
i
nt package by
default
.
commit
|
commitdiff
|
tree
2019-07-23
Kevin Bo
y
d
Modernize syntax of enable_if and trai
t
s
t
o use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
David van der Spoel
Fi
x
ed small bug in gmx anaeig
commit
|
commitdiff
|
tree
2019-07-09
M
.
E
r
i
c Irr
g
ang
Incorporate sample_restra
i
nt repository
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
E
ric Ir
r
g
a
ng
Begin CMake front-end f
o
r Pyt
h
on
p
ackaging ma
c
hine
r
y
.
commit
|
commitdiff
|
tree
2019-07-08
Szilárd Pál
l
Eliminate a use
of
double precisi
o
n in the GPU b
o
nded
.
.
.
commit
|
commitdiff
|
tree
2019-07-08
Berk Hess
Store nbnxm g
r
idSe
t
data in
G
rid
S
etData
commit
|
commitdiff
|
tree
2019-07-05
Mark
Abr
a
ham
Moder
n
ize Fi
n
dHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-05
M
.
Eri
c
Irrgang
Python bindings for mdru
n
.
commit
|
commitdiff
|
tree
2019-07-04
Ma
r
k Abra
h
am
F
urther
c
lang-tidy-7 fix
commit
|
commitdiff
|
tree
2019-07-03
Artem Zhmurov
Combine CUDA Leap-Frog,
L
INCS
and SE
T
TLE
.
I
I
.
commit
|
commitdiff
|
tree
2019-07-03
K
e
vin
B
oyd
Updates to math/vec
.
h
commit
|
commitdiff
|
tree
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