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Merge "Added support for dssp2.X with the -ver option" into release-4-6
2012-04-12
Christoph Junghans
Re
w
orked FindFFTW
.
cm
a
k
e
commit
|
commitdiff
|
tree
2012-03-28
Chr
i
stoph Junghans
M
e
rge "Res
o
lving clang
a
nal
y
zer warnings in a
n
alysis
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
C
h
r
i
stoph Junghans
Mer
g
e "Warnings a
g
ainst equilibrating
w
ith P-R
P
-coupling
.
.
.
commit
|
commitdiff
|
tree
2012-03-15
Christoph J
u
ng
h
ans
Me
r
ge "Clarified wor
d
i
n
g of docume
n
ta
t
ion"
into r
e
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
Christoph Junghans
Merge "
V
ibration spect
r
a from velocity A
C
F or
N
ormal
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Chris
t
op
h
Jun
g
hans
Me
r
g
e
"
M
o
re editorial f
i
xes t
o
tool d
o
c
u
m
entation"
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
C
h
r
istoph Junghans
Make finite checks rem
e
mber the
i
rs results
commit
|
commitdiff
|
tree
2012-03-08
Ch
r
istoph Jun
g
han
s
Improve FindFF
T
W
commit
|
commitdiff
|
tree
2012-02-21
Ch
r
istoph Jung
h
ans
Me
r
g
e
"c
h
a
n
ged de
f
a
u
lt e
p
s
i
lon-rf
val
u
e to 0" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-02-15
Chr
i
stoph
Junghans
Removed FF
T
w2
support
commit
|
commitdiff
|
tree
2012-02-10
Chr
i
stoph Jungh
a
ns
M
erge "Fixed
bug with COM motion removal on part of
.
.
.
commit
|
commitdiff
|
tree
2012-02-10
Ch
r
i
s
toph Junghans
Cmake:
u
nite
FindFFTW
3
*
i
nto one f
i
le
commit
|
commitdiff
|
tree
2012-02-08
Christo
p
h Jun
g
hans
Merge
"fix
e
d
c
on
f
using nonbonded k
e
rnel pointer initializati
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
C
hristop
h
Junghan
s
initialize adress_d
o
_
hybridpairs=FALSE by
defa
u
lt
commit
|
commitdiff
|
tree
2012-02-01
C
h
ristoph Jungh
a
ns
Me
r
ge "Fix signe
d
/unsig
n
ed warnings" into release-4
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Chr
i
stoph Junghans
m
a
ke
g
r
omacs
m
a
n
ual build again
commit
|
commitdiff
|
tree
2012-01-23
Christop
h
Junghans
docu
m
ent AdRes
S
mdp options
commit
|
commitdiff
|
tree
2012-01-15
Ch
r
is
t
oph Jungh
a
n
s
Merge "A
d
ded
CMak
e
Toolchain file for
Blue
G
ene/P"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-01-14
Christop
h
J
ungha
n
s
CMake impr
o
veme
n
ts
commit
|
commitdiff
|
tree
2012-01-10
Christoph
Junghans
Adds AdResS feature to gromacs
commit
|
commitdiff
|
tree
2012-01-04
Chris
t
oph
Junghans
Merg
e
"
D
ocument
e
d the f
u
n
ction
of g_cluster -
c
l -noav
.
.
.
commit
|
commitdiff
|
tree
2011-12-19
Ch
r
i
s
toph Jung
h
ans
Set
G
M
X
_*_ASM
true if GM
X
_ACCELERATION
!
= auto
commit
|
commitdiff
|
tree
2011-11-08
C
hristo
p
h Junghans
Merge "Fixed bug #830 (seg
v
in do_dssp)
"
into re
l
e
a
se
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
C
hristo
p
h Junghans
Mer
g
e
"
Changed defaul
t
value for
g
_
a
nae
i
g -l
a
st
t
o
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
Christ
o
ph Jun
g
hans
Merge "Fixes for GB kernel" into releas
e
-
4
-
5-patches
commit
|
commitdiff
|
tree
2011-10-20
C
hrist
o
ph Junghans
Merg
e
"
Add CMakeLists
.
tx
t
.
us
e
r to gitignore"
i
nto release
-
4-6
commit
|
commitdiff
|
tree
2011-10-15
Ch
r
istoph Ju
n
ghans
Merg
e
"Fix
e
s MPI_GROUP_EMPTY for tMPI" into rel
e
ase-4-6
commit
|
commitdiff
|
tree
2011-07-01
Christo
p
h Junghans
dl lib was
missing in libgmx
.
pc if GMX
_
DLOP
E
N i
s
en
a
b
l
ed
commit
|
commitdiff
|
tree
2011-06-16
Christoph Junghans
c
m
ake
:
rename LIB
t
o
GMXLIB
t
o av
o
i
d
conflict with
.
.
.
commit
|
commitdiff
|
tree
2011-06-09
Chri
s
toph Junghans
Merge bra
n
ch 're
l
e
a
se-4-5-patches'
o
f git://git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-06-09
C
h
ristoph Junghans
A
dded a comment wh
e
re b
P
hob
i
cs come
s
f
r
om
commit
|
commitdiff
|
tree
2011-06-08
Christoph Junghans
remove
d
d
u
plicat
e
d bPhobics
functio
n
(thx to Franco
i
s
.
.
.
commit
|
commitdiff
|
tree
2011-06-08
C
h
ristoph Jung
h
ans
cmake: remove select
i
on/test* from gmxlib sources
commit
|
commitdiff
|
tree
2011-03-03
Ch
r
i
stoph Jun
g
hans
fixed a typo in cmake
p
kg-c
o
nfig
f
il
e
s
commit
|
commitdiff
|
tree
2011-01-23
Christoph
J
u
ngha
n
s
cmake: added
G
MX
_
X
ML to fully
d
isable xml s
u
pport
commit
|
commitdiff
|
tree
2011-01-23
Christo
p
h Junghans
cmake:
a
d
d support for
e
xterna
l
blas/la
p
ack
commit
|
commitdiff
|
tree
2010-12-10
Christo
p
h
Jungha
n
s
Fixed wrong
path ordering in GM
X
.
bash introduced in
.
.
.
commit
|
commitdiff
|
tree
2010-11-29
Christ
o
p
h Jun
g
hans
GMXRC
.
* - fixe
d
bug #
6
14
commit
|
commitdiff
|
tree
2010-11-29
Christoph J
u
nghans
a
dded
powe
r
6 flags from
M
arkus Rampp
commit
|
commitdiff
|
tree
2010-11-24
Christop
h
Junghans
c
o
n
fi
g
ure: b
u
ild shared l
i
bs unless
m
p
i
enabled (bug
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
C
hristoph Junghans
CMa
k
e: another fortra
n
fix
commit
|
commitdiff
|
tree
2010-10-06
Chr
i
s
toph Jungha
n
s
CMake: fortran fix
commit
|
commitdiff
|
tree
2010-10-05
C
hristoph Jungha
n
s
cmake: give op
e
nmm default suffixes
commit
|
commitdiff
|
tree
2010-10-05
Chri
s
toph Junghans
cmake: in
s
t
a
ll-mdrun
shoul
d
no
t
install pkg-con
f
ig
.
.
.
commit
|
commitdiff
|
tree
2010-09-30
Chri
s
toph
J
unghans
confi
g
ure: added '--disabl
e
-la-
f
iles' o
p
tion
commit
|
commitdiff
|
tree
2010-09-17
Christ
o
ph Junghans
c
o
nfigure: power6
a
nd fortran can n
o
w be enabled at
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Christo
p
h Junghans
configure: fortr
a
n
kernels can also
be co
m
piled with
.
.
.
commit
|
commitdiff
|
tree
2010-09-15
Christ
o
ph Junghans
configure: added missing quotes
commit
|
commitdiff
|
tree
2010-09-15
C
h
r
istoph Junghan
s
Fixed synchronizati
o
n count
e
r upda
t
e for pwr6 kern
e
ls
commit
|
commitdiff
|
tree
2010-08-30
C
h
r
istoph Junghans
fi
x
ed
Template
.
mak
commit
|
commitdiff
|
tree
2010-08-30
Christ
o
ph
J
unghans
fixe
d
a typo i
n
old libxdr
f
f
ortran wrapper
commit
|
commitdiff
|
tree
2010-08-30
Christoph Junghans
forc
e
rec
.
c: added missing int
commit
|
commitdiff
|
tree
2010-08-27
Christoph Jun
g
hans
added a m
i
ssing include to sighandler
.
h
commit
|
commitdiff
|
tree
2010-08-23
Christoph Junghans
f
ixed 2 typo
s
in headers
commit
|
commitdiff
|
tree
2010-08-23
C
hris
t
oph Jun
g
hans
Fix
e
d threads flags in pc
files for a
u
totools
commit
|
commitdiff
|
tree
2010-08-18
C
h
ristoph Junghans
c
m
a
ke: do not suf
f
ix scripts
commit
|
commitdiff
|
tree
2010-08-18
Chris
t
oph J
u
nghans
cmake: add so version to libs
commit
|
commitdiff
|
tree
2010-08-18
Chris
t
oph Jungha
n
s
cmake: make demu
x
.
pl and xpl
o
r2gmx
.
pl being inst
a
lled
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Christoph Junghans
port lib suff
i
xes to cmake
commit
|
commitdiff
|
tree
2010-08-17
Christoph Junghans
s
tore custom GMX
defines in pkgc
o
nf
i
g fil
e
s for cma
k
e
commit
|
commitdiff
|
tree
2010-08-17
Ch
r
i
stoph Junghans
fixed some out of srcdir build i
s
sue
with cmake an
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-17
Christ
o
ph Jung
h
ans
store cus
t
om GM
X
defin
e
s in p
k
gconfig fil
e
s for auto
t
ools
commit
|
commitdiff
|
tree
2010-08-17
C
hrist
o
ph Junghans
split libs in
T
empl
a
te
.
mak
commit
|
commitdiff
|
tree
2010-08-17
Chr
i
s
toph Junghans
m
ake
c
make install a CMakeLists
.
txt for the template
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
Chri
s
toph Junghans
mak
e
G
MX
R
C
.
{bash,csh,
z
s
h
}
export PKG_CON
F
IG_PATH
commit
|
commitdiff
|
tree
2010-08-02
Christop
h
Junghans
f
ixed link
i
ng of inputrec
.
h
commit
|
commitdiff
|
tree
2010-07-30
Christ
o
ph J
u
ng
h
ans
cmake: m
a
ke
G
SL fu
l
ly optional
commit
|
commitdiff
|
tree
2010-07-30
C
h
r
ist
o
ph Jung
h
ans
merged p
a
rt
s
of
t
he debian patch s
e
t
commit
|
commitdiff
|
tree
2010-07-30
Chri
s
toph Junghans
r
e
m
o
ved o
l
d
mo
t
if
s
tuff fr
o
m
statutil
.
h
commit
|
commitdiff
|
tree
2010-07-30
Ch
r
i
stoph Junghans
remove some
d
eprec
a
ted
h
e
aders
,
which are not used
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Christo
p
h Ju
n
ghans
switched to the right gs
l
define
(HAVE_LIBGSL) in c
m
ak
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Christoph
J
u
nghans
added right thr
e
ads f
l
ag
i
n cmake pkg-config fi
l
es
commit
|
commitdiff
|
tree
2010-07-29
Christoph Ju
n
ghans
cmake creates pc files no
w
commit
|
commitdiff
|
tree
2010-07-29
C
hris
t
oph Junghans
tell
aclocal
ab
o
ut c
o
nfig dir
commit
|
commitdiff
|
tree
2010-07-29
Chr
i
stoph
Junghans
Me
r
g
e bran
c
h
'master' of git:/
/
git
.
g
roma
c
s
.
org/gromacs
commit
|
commitdiff
|
tree
2010-07-29
Chri
s
t
o
ph
J
ungha
n
s
added con
f
i
gure che
c
k for
'
ln -s
'
commit
|
commitdiff
|
tree
2010-07-28
Christoph
J
u
ngha
n
s
Merge
b
r
an
c
h 'master
'
o
f
git://git
.
gromacs
.
org/gromacs
commit
|
commitdiff
|
tree
2010-07-28
C
hristoph
Junghans
u
pda
t
ed
t
empl
a
te program to new header style and added
.
.
.
commit
|
commitdiff
|
tree
2010-07-28
Christ
o
ph Junghans
added small script to check fo
r
usability of
h
eader
s
commit
|
commitdiff
|
tree
2010-07-28
Christoph J
u
nghans
fixed rest of includ
e
typos in
h
eader
s
commit
|
commitdiff
|
tree
2010-07-28
Chris
t
oph Junghans
f
ixed s
o
me i
n
c
lude typos i
n
headers
commit
|
commitdiff
|
tree
2010-07-27
C
hristoph Junghans
added -no-undefined to LDF
L
AG
S
o
f
a
ll libs
commit
|
commitdiff
|
tree
2010-07-27
C
hristoph Junghans
make
-
-enable
-
power6 compile a
g
ain (bug #475)
commit
|
commitdiff
|
tree
2010-07-22
C
hri
s
top
h
Ju
n
ghans
fixe
d
s
o
m
e include
t
ypos in headers
commit
|
commitdiff
|
tree
2010-02-26
Christoph Junghans
I
n
s
tall p
k
gconfig
f
iles for li
b
rar
i
e
s (bug
#3
7
0)
.
commit
|
commitdiff
|
tree
2010-02-18
Christoph
J
ung
h
ans
Dep
issu
e
s with lib
g
mx
p
reproce
s
s (#392, #395)
.
commit
|
commitdiff
|
tree