repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Add integration tests for exact restarts
2019-08-27
M
ark Abraham
A
d
d integ
r
ation
tests for exact restarts
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
A
dd density fitting par
a
meters
commit
|
commitdiff
|
tree
2019-08-27
Christ
i
a
n
Blau
Acc
e
ss to Ga
u
ssT
r
ansform3D data
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Add in
d
ex group option
to density fitting
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Remove section
c
hecki
n
g
api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bau
e
r
Remove install
e
d headers from CMa
k
e
commit
|
commitdiff
|
tree
2019-08-26
Arte
m
Z
hmurov
Ad
d
temperatu
r
e coupling to
C
UDA Leap-Fr
o
g
integrator
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric I
r
rg
a
ng
Mov
e
gmxapicom
p
a
t
TPR too
l
s to libgmxapi
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
E
r
i
c
I
rrgang
Reduce artif
i
cia
l
header
d
epend
e
ncies
i
n restrai
n
t
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
C
hristia
n
Blau
Ac
t
ivation of de
n
s
ity fitting and move o
f
module no
t
i
f
ications
commit
|
commitdiff
|
tree
2019-08-25
Szilárd P
á
ll
clang-tidy 8 fi
x
es for the G
P
U host
c
o
de-path
commit
|
commitdiff
|
tree
2019-08-25
Szilárd Páll
F
urthe
r
fixes for clang-tid
y
clang versi
o
n 8
commit
|
commitdiff
|
tree
2019-08-23
Paul
B
auer
R
emoves checker
f
or insta
l
le
d
files
commit
|
commitdiff
|
tree
2019-08-23
Szilárd
P
áll
Fix clang
-
tidy war
n
ings in the OpenCL build
commit
|
commitdiff
|
tree
2019-08-23
Mark Abraham
Update clang-tidy
to clan
g
ve
r
s
i
on
8
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abrah
a
m
Merge bra
n
ch release-
2
019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve cla
n
g-analyzer build t
i
me
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric Irrgang
C++
cod
e
and
P
ython bi
n
di
n
gs for TPR para
m
eter
r
e
ad
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
Berk Hess
Fix
p
e
r
turbe
d
bonded bug
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Ir
r
gang
Enable GMXAPI
b
y default
.
commit
|
commitdiff
|
tree
2019-08-20
Berk Hess
Mer
g
e
t
wo
d
ihedral functions
commit
|
commitdiff
|
tree
2019-08-20
B
e
rk
H
ess
Use
shift
F
orces in For
c
eOuputs
commit
|
commitdiff
|
tree
2019-08-20
Erik Lind
a
hl
A
v
o
i
d
u
si
n
g GMX_S
I
MD ma
c
ros to dete
c
t _
m
m_pause()
commit
|
commitdiff
|
tree
2019-08-20
Mark Abr
a
ha
m
Fix issues fo
r
cl
a
ng-analyzer-8
commit
|
commitdiff
|
tree
2019-08-20
B
er
k
Hess
Make b
o
n
ded virial
co
m
putation conditional
commit
|
commitdiff
|
tree
2019-08-19
Sz
i
lá
r
d Páll
S
witc
h
t
o
A
R
M
HPC toolc
h
a
i
n
v
1
9
.
2
in post-s
u
bmit
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraha
m
Modernize t_m
a
trix, t
_
m
apping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k
A
b
raham
Mod
e
r
nize t_psdata
commit
|
commitdiff
|
tree
2019-08-19
S
z
i
l
árd Páll
W
o
rk around clang CUDA device
code co
d
egen bug
commit
|
commitdiff
|
tree
2019-08-16
Szil
á
r
d
Páll
Fix si
m
_
util
.
c
p
p copy
r
ight he
a
der
commit
|
commitdiff
|
tree
2019-08-16
M
a
r
k
Abraham
Update testing matr
i
ces an
d
fi
x
w
a
rnings
commit
|
commitdiff
|
tree
2019-08-16
Mark
A
br
a
ham
St
o
p
nbnxm/
g
rid
.
h d
e
pending on
S
IMD module
commit
|
commitdiff
|
tree
2019-08-15
S
z
i
lárd
P
áll
Fix OpenCL gather r
e
duction
commit
|
commitdiff
|
tree
2019-08-14
Christian
B
lau
Inf
o
class to name and
generate the density
f
itting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Mar
k
Abraham
Fix vv
integrators
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eri
c
I
rrgang
A
dd initial
.
clang-f
o
rmat
file
.
commit
|
commitdiff
|
tree
2019-08-13
M
ark
A
braham
Fix icc 19 codegen issue
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Ir
r
gang
Intr
o
d
u
ce Context req
u
irement
.
commit
|
commitdiff
|
tree
2019-08-12
Mark Ab
r
aham
Quie
t
w
a
r
ning
commit
|
commitdiff
|
tree
2019-08-12
M
a
r
k Abraham
F
i
x o
c
l
_kernel target
commit
|
commitdiff
|
tree
2019-08-12
P
a
scal Merz
Use new setenv function for ene
r
gyout
p
ut test
commit
|
commitdiff
|
tree
2019-08-12
M
.
E
r
ic I
r
rgang
Sep
a
rate out so
m
e abstract base classes
.
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhm
u
rov
Prepare Update and Constraints fo
r
Domain De
c
o
m
position
commit
|
commitdiff
|
tree
2019-08-09
Artem Zhmur
o
v
R
efa
c
tor
i
ng
o
f t
h
e SETTLE tests
commit
|
commitdiff
|
tree
2019-08-09
Berk Hess
SIMD acceleration fo
r
F_FOURDIHS and F_P
I
D
I
HS
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix
e
stimat
e
o
f the size of a
j li
s
t
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irr
g
a
ng
Add
gmxapi_py
t
est c
u
s
tom target to CMake `c
h
eck` target
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Allow g
m
xapi Python
p
ackage tests
t
o be r
u
n
f
r
om GR
O
MACS
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
Christ
i
an B
l
au
Harmonize mr
c
d
e
n
s
ity
f
ormat extents
with re
s
t
o
f
c
o
de
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
E
r
i
c I
r
r
g
an
g
Re
e
na
b
le gtes
t
_mai
n
tar
g
et
.
commit
|
commitdiff
|
tree
2019-08-08
M
a
rk Abraha
m
S
t
o
p t
e
s
t
ing I
C
C
on Window
s
commit
|
commitdiff
|
tree
2019-08-08
Artem Zhmurov
Ref
a
c
t
or Leap-
F
rog tests and connect th
e
m to CPU ver
s
ion
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Ir
r
gang
Us
e
gmock and gtest targets from g
o
oglet
e
s
t-release
.
.
.
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Mo
v
e ownership
o
f kinetic energy object to
ISimulat
o
r
commit
|
commitdiff
|
tree
2019-08-05
Pa
s
ca
l
Me
r
z
Added S
i
m
u
lator
com
p
arison
test
commit
|
commitdiff
|
tree
2019-08-05
Mark
Abraham
Re
m
ove libgr
o
macs_g
e
ner
a
t
e
d
contribut
i
ons f
r
o
m
F
i
ndCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
yongwan
g
CPH
Solve issue with dem
u
x
.
p
l
commit
|
commitdiff
|
tree
2019-08-01
Berk H
e
s
s
Remove a
p
ointer in
t
_forcerec
commit
|
commitdiff
|
tree
2019-08-01
Berk Hess
Fix nb
n
xm
GPU
m
emo
r
y reserv
a
tion iss
u
e
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k Abraham
Man
a
g
e
com
p
iler f
l
ags and some in
c
lude opti
o
ns per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
ham
Improve use of
object libraries in li
b
gromacs
commit
|
commitdiff
|
tree
2019-08-01
Mark
A
b
r
aham
Merge
"
M
erge release-2019 in
t
o mas
t
e
r
"
commit
|
commitdiff
|
tree
2019-07-31
B
e
rk He
s
s
Add
g
ro
m
pp w
a
r
n
ing with use of GROMOS FF
commit
|
commitdiff
|
tree
2019-07-31
Artem Zhmur
o
v
Introduce function that chec
k
s if the com
p
utations
.
.
.
commit
|
commitdiff
|
tree
2019-07-31
S
zilárd Páll
Fi
x
e
s for F bu
f
fe
r
ops change
commit
|
commitdiff
|
tree
2019-07-31
B
e
rk Hess
Remove need f
o
r GROMOS
FF
i
n test
commit
|
commitdiff
|
tree
2019-07-31
Pa
s
cal M
e
r
z
Rename Si
m
ulator to LegacySimulator
commit
|
commitdiff
|
tree
2019-07-31
Szilárd Páll
Move cycle c
o
unting into the GPU
b
onded module
commit
|
commitdiff
|
tree
2019-07-31
Szi
l
ár
d
Páll
Report when d
e
v
e
lopment feature flags are used
commit
|
commitdiff
|
tree
2019-07-31
Szilárd
Pál
l
Move en
d
o
f
step GP
U
task
lau
n
ches
t
o
a
f
u
nction
commit
|
commitdiff
|
tree
2019-07-30
Pa
u
l Bauer
Add wrapper
for outpu
t
a
dapt
e
r
m
e
th
o
ds
commit
|
commitdiff
|
tree
2019-07-28
Berk H
e
s
s
Convert Ewa
l
d
correction tables to C++
commit
|
commitdiff
|
tree
2019-07-26
Ber
k
He
s
s
A
dd default initialization to interacti
o
n_const_t
commit
|
commitdiff
|
tree
2019-07-26
Christ
i
an Blau
Fix failing check-
s
o
u
rce t
a
rget on pytho
n
3
.
6
commit
|
commitdiff
|
tree
2019-07-25
Be
r
k Hes
s
S
plit
canDet
e
c
t
Gpus()
commit
|
commitdiff
|
tree
2019-07-25
Szilárd Páll
Only stop the C
U
DA profiler
if t
h
e
r
e are
devices
commit
|
commitdiff
|
tree
2019-07-24
P
aul Bauer
Fix dox
y
gen
in coordianteio files
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Ad
d
outputad
a
pte
r
s (3/3)
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrga
n
g
Fix
g
mxapi notebook image and sa
m
ple_restraint
docker
.
.
.
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Improve gmxapi docker testing e
n
vir
o
nme
n
t
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
ric Irrgang
D
o
n't install s
a
m
pl
e
restra
i
n
t package by d
e
fau
l
t
.
commit
|
commitdiff
|
tree
2019-07-23
Kevin Boyd
Mo
d
erniz
e
sy
n
t
a
x of
e
nable
_
i
f
and
trai
t
s to
u
se _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-09
Da
v
id van der Spoel
Fix
e
d small bug in gm
x
anaeig
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eric Ir
r
gan
g
Incorporate sample_rest
r
aint re
p
ository
.
commit
|
commitdiff
|
tree
2019-07-09
M
.
Eri
c
Irrgang
Begin
CMake fr
o
nt-end for Pyth
o
n
packaging ma
c
h
inery
.
commit
|
commitdiff
|
tree
2019-07-08
S
z
ilárd Páll
Eli
m
in
a
te
a
us
e
of
d
oub
l
e precision in the G
P
U bonded
.
.
.
commit
|
commitdiff
|
tree
2019-07-08
Berk Hess
S
t
ore nbnxm
g
ridSet data i
n
GridS
e
tData
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Modern
i
z
e Fi
n
d
Hwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-05
M
.
E
ric Irrgang
P
ython bin
d
ings for mdrun
.
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
F
u
r
ther clang-tid
y
-7 fix
commit
|
commitdiff
|
tree
2019-07-03
Artem Z
h
mu
r
ov
Combine
C
UDA Leap-Frog, LI
N
CS
and SETTLE
.
II
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Updates to
m
a
th/vec
.
h
commit
|
commitdiff
|
tree
2019-07-02
Mark Abraham
Cl
a
rify wo
r
din
g
of release notes
commit
|
commitdiff
|
tree
2019-07-02
B
e
rk
Hess
Re-e
n
able
a
f
finity diagonostics with MPI
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add function
f
or cal
c
ulating 3
x
3 matrix
determinant
commit
|
commitdiff
|
tree
2019-07-02
Ke
v
in Boyd
Remove references to ecutsGROUP
commit
|
commitdiff
|
tree
2019-07-01
Pascal Merz
F
i
x modul
e
d
etection
for ph
y
sical validation
commit
|
commitdiff
|
tree
2019-07-01
Szilár
d
Páll
Ref
a
ctor
tracking of GPU shor
t
-
r
ange work/skipping
commit
|
commitdiff
|
tree
2019-07-01
Berk Hess
Fix MPI dea
d
lock in af
f
ini
t
y setting
commit
|
commitdiff
|
tree
2019-07-01
M
.
Er
i
c Irrg
a
ng
gmxapi Pyt
h
on package documentation infrastructure
.
commit
|
commitdiff
|
tree
next