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cmake: add missing header to legacy api
2012-09-07
Christoph Jungha
n
s
Merge "C
h
eck
t
hat gmx_detectcpu runs
correctly" into
.
.
.
commit
|
commitdiff
|
tree
2012-09-04
Chr
i
stoph Junghans
Merge "
F
ixes too man
y
backup files for
*
.
nro
f
f
f
iles
.
.
.
commit
|
commitdiff
|
tree
2012-09-04
Ch
r
istoph J
u
nghans
M
e
rge "Reorganize
Comm
a
ndL
i
ne
H
elp
W
riter implementation
.
"
commit
|
commitdiff
|
tree
2012-09-04
Chr
i
stoph
J
u
nghans
Me
r
ge "
F
ix Selectio
n
Parser
P
arameter mo
v
e
co
n
struct
o
r
.
.
.
commit
|
commitdiff
|
tree
2012-08-20
C
h
ristoph Junghans
Merge "Fixing of thi
n
g
s
a
ssociated with aminoacid
.
rtp
.
.
.
commit
|
commitdiff
|
tree
2012-08-20
Ch
r
i
s
toph Ju
n
ghans
Merge "Cle
a
n
u
p some variable naming for
e
igensolving
.
.
.
commit
|
commitdiff
|
tree
2012-08-20
Chr
i
stoph
J
u
n
ghans
M
erge
"
Fix coord
i
nat
e
is zero
check i
n
gmx
c
heck
"
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-08-20
Christoph
J
unghans
Merg
e
"Explicitly noted an issue
w
ith us
e
of ge
n
box
.
.
.
commit
|
commitdiff
|
tree
2012-08-13
C
h
ristoph Jung
h
ans
fix
A
dR
e
sS and
l
ong-range elec
t
rosta
t
ics warning
commit
|
commitdiff
|
tree
2012-08-07
Chri
s
toph Jung
h
an
s
Merge "f
i
xed incorrect TPI
r
esu
l
ts wit
h
dynamic box
.
.
.
commit
|
commitdiff
|
tree
2012-08-06
Christop
h
Junghans
M
e
r
g
e "
C
larify TestFileManag
e
r naming and
c
ommen
t
s
.
"
commit
|
commitdiff
|
tree
2012-08-06
C
h
ristoph Junghans
Merg
e
"Added comment in
get_s
t
r
ucture about which structu
r
es
.
.
.
commit
|
commitdiff
|
tree
2012-08-02
Christoph Junghans
Ad
d
note ab
o
u
t
SD integrator an
d
t
-
coup
l
ing
commit
|
commitdiff
|
tree
2012-07-31
Ch
r
istoph Junghans
Merge "Clarified rea
s
ons for termin
a
tio
n
of
E
M"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-07-28
Chr
i
stoph Jun
g
ha
n
s
Merge "
I
ncreas
e
mimi
n
um boost v
e
rsion t
o
1
.
44
"
commit
|
commitdiff
|
tree
2012-07-28
Christ
o
ph Junghans
M
e
rge "Fix a few
doxygen warnings
.
"
commit
|
commitdiff
|
tree
2012-07-26
C
h
ristoph Jun
g
hans
Merge
c
h
ang
e
s I
3
3cd5
9
e6,I
8
a2e5
3
9f
commit
|
commitdiff
|
tree
2012-07-19
Chri
s
toph Junghans
cmak
e
: allow switch betwee
n
single and dou
b
le
commit
|
commitdiff
|
tree
2012-07-16
Christoph Junghans
M
e
rge
"Removed c
o
m
mas fro
m
gmx
_
hbond OpenMP
c
o
nstructs
.
.
.
commit
|
commitdiff
|
tree
2012-07-16
Christoph J
u
nghans
Merge "Enforced r
o
tatio
n
:
PBC/rest
a
rt fix"
i
nto re
l
ease-4-6
commit
|
commitdiff
|
tree
2012-07-09
C
h
r
ist
o
ph Junghan
s
Merge "Fixed bug in sfa
c
tor
.
c that ma
k
es g_r
d
f -sq
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
Christoph Jun
g
ha
n
s
Merge "Extract doxy
g
en documenta
t
i
o
n for sta
t
ic symbols
.
"
commit
|
commitdiff
|
tree
2012-07-05
Chri
s
toph Junghans
M
e
rge "Fix mos
t
doxygen
w
arn
i
ngs
.
"
commit
|
commitdiff
|
tree
2012-07-05
Ch
r
istoph Jung
h
ans
Merge
"Do
n
't rer
u
n
checks and be quiet 2nd tim
e
cmake
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
C
hr
i
stoph
J
ung
h
ans
Merge "Allow also FindMPI for
cma
k
e<2
.
8
.
5" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-07-05
Christoph Junghans
Merge "Final
i
ze
d
and e
x
tended
S
zil
a
rd's op
e
nMP cleanup
.
.
.
commit
|
commitdiff
|
tree
2012-07-02
Christoph Jungh
a
ns
Do not print disabled pres
s
ures
a
n
d
v
i
r
ials
commit
|
commitdiff
|
tree
2012-06-29
Christoph Junghans
Add FindG
R
OMACS
.
c
m
ake to template's CMakeLists
.
txt
commit
|
commitdiff
|
tree
2012-06-28
Christo
p
h Jungha
n
s
Fixed adress kernel for
d
o
uble
p
recision
commit
|
commitdiff
|
tree
2012-06-28
Christoph Jungha
n
s
Merge "Fix
MPI bu
i
ld fo
r
MPI l
i
brary without mpi w
r
apper
.
.
.
commit
|
commitdiff
|
tree
2012-06-27
Christoph Jungha
n
s
M
erge "
M
ake C++11 t
e
st
q
u
i
et a
f
ter the first cmake
.
.
.
commit
|
commitdiff
|
tree
2012-06-27
Chris
t
o
p
h Junghans
Merge "Use VERSION_
L
ESS in
t
he
v
ersion detection co
d
e
.
"
commit
|
commitdiff
|
tree
2012-06-26
Christoph Ju
n
ghan
s
Merge "Me
r
ge remote-tracking branch 'gerrit/release
.
.
.
commit
|
commitdiff
|
tree
2012-06-24
C
hristoph Jungh
a
ns
M
e
r
ge "Remov
e
MP
I
define for FAH
"
into release-
4
-6
commit
|
commitdiff
|
tree
2012-06-22
Christoph Junghans
Merge "
S
im
p
le patch fo
r
openmm_wrapper
.
cpp"
into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-06-19
Chris
t
oph Ju
n
ghans
Mer
g
e
"Qu
i
et linker on
Blu
e
Ge
n
e
"
into release-4
-
5-pa
t
ches
commit
|
commitdiff
|
tree
2012-06-18
C
hristo
p
h Jung
h
ans
Mer
g
e "Fix g_
l
ie
coun
t
ing last frame
twice"
i
nto releas
e
.
.
.
commit
|
commitdiff
|
tree
2012-06-15
C
h
ristoph Jungh
a
ns
M
e
rge "Remo
v
e unnece
s
sary *
-
im
p
l
.
h files
.
"
commit
|
commitdiff
|
tree
2012-06-15
C
hristoph
Ju
n
ghans
Me
r
ge
"
Work
a
round fai
l
ur
e
of endianness
t
est
i
ng on
.
.
.
commit
|
commitdiff
|
tree
2012-06-13
C
hristoph
J
unghans
M
erge "Merge
branch '
r
elease-4-6'"
commit
|
commitdiff
|
tree
2012-06-08
Ch
r
i
s
toph Junghans
M
e
rge "Added mo
r
e sugges
t
ed strat
e
gies to erro
r
message
.
.
.
commit
|
commitdiff
|
tree
2012-06-01
C
hrist
o
ph Junghans
M
erge "U
s
e Exte
r
n
a
l
BLAS/LAPACK by default"
into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-06-01
Christ
o
ph
J
u
n
ghans
Merge "R
e
place our fftp
a
ck version
w
ith Numpy's v
e
rs
i
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-05-29
Christ
o
ph Jun
g
hans
Merge "Revised g_t
u
ne_
p
me" into release-4-
6
commit
|
commitdiff
|
tree
2012-05-28
Christoph Junghans
Merge
"
Continuing to fix
t
hreading o
n
Cygw
i
n" into
.
.
.
commit
|
commitdiff
|
tree
2012-05-28
Ch
r
ist
o
ph
J
un
g
h
a
n
s
Merge
"
Improve gmx:
:
test::Com
m
andL
i
ne
.
"
commit
|
commitdiff
|
tree
2012-05-28
Chr
i
stoph Junghan
s
Merg
e
"
Improve anal
y
sisdata
reference c
h
ecks
.
"
commit
|
commitdiff
|
tree
2012-05-28
Christo
p
h
J
u
n
ghans
Merge "Move common test code to testutils
.
"
commit
|
commitdiff
|
tree
2012-05-28
Christop
h
Ju
n
ghans
Merge "Simplify sel
e
c
tio
n
p
a
rsing methods sig
n
atu
r
e
.
"
commit
|
commitdiff
|
tree
2012-05-28
Christoph
Ju
n
gha
n
s
Merge "
O
ption parsing thro
u
g
h
Sele
c
tionOptionManager
.
"
commit
|
commitdiff
|
tree
2012-05-28
Christoph Jun
g
hans
Mer
g
e "Si
m
pler requ
i
red selection
i
nput fro
m
a fi
l
e
.
"
commit
|
commitdiff
|
tree
2012-05-28
Chri
s
top
h
Ju
n
ghans
Merge "Split option code away
f
rom Sele
c
tionCol
l
ecti
o
n
.
"
commit
|
commitdiff
|
tree
2012-05-28
Ch
r
is
t
o
p
h Jung
h
ans
M
e
rge "Mer
g
e
r
e
l
ease-4-6 (co
m
mit 'I
c
142a690')"
commit
|
commitdiff
|
tree
2012-05-28
Chri
s
toph Junghans
Merge "
F
ixed
'g
_
ana s
e
lect' br
o
ken by
I
8806b3e0
.
"
commit
|
commitdiff
|
tree
2012-05-25
C
h
r
i
stoph J
u
n
g
han
s
Merge "
F
ix that si
g
action ma
s
k wasn't
zeroed" into
.
.
.
commit
|
commitdiff
|
tree
2012-05-09
Chris
t
oph Junghans
Me
r
ge
"
Backporting "mov
i
ng
membed
t
o
m
d
run"
fro
m
m
a
ster
.
.
.
commit
|
commitdiff
|
tree
2012-05-09
Chri
s
toph Jung
h
a
n
s
Merge "Detect modul
e
name from symli
n
ks
.
"
commit
|
commitdiff
|
tree
2012-05-08
C
h
ris
t
oph Ju
n
ghans
Merge
"
P
r
i
nt
list of mod
u
l
e
s with 'g_ana h
e
lp'
.
"
commit
|
commitdiff
|
tree
2012-05-03
Chr
i
stoph Jungh
a
n
s
Merge "Add sha
r
ed te
s
t fi
x
ture for string tests
.
"
commit
|
commitdiff
|
tree
2012-05-03
Chris
t
o
ph Ju
n
ghans
Merge "In
i
tial implementation
of selection file inp
u
t
.
"
commit
|
commitdiff
|
tree
2012-05-03
Christoph Junghans
Merge "M
o
ve Optio
n
In
f
o
t
o abstracto
p
tion
.
cpp
.
"
commit
|
commitdiff
|
tree
2012-05-03
Chris
t
oph
Junghans
Merge "Impleme
n
t markup substitution i
n
command-line
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
C
h
r
i
st
o
ph J
u
nghans
Merg
e
"Re
w
ro
t
e command line help
w
rite
r
.
"
commit
|
commitdiff
|
tree
2012-05-02
Christo
p
h Junghans
M
erge "Remo
v
e
u
nnece
s
sary
uses o
f
gmx_header_config
.
h
.
"
commit
|
commitdiff
|
tree
2012-05-02
Chris
t
o
p
h
J
un
g
hans
Merge "Add
tests for PDB-
s
pecif
i
c sele
c
t
i
on me
t
hods
.
"
commit
|
commitdiff
|
tree
2012-04-23
Ch
r
istoph Junghans
Merge
"
compiler flag f
i
xe
s
" in
t
o re
l
e
as
e
-4-
6
commit
|
commitdiff
|
tree
2012-04-12
Christoph
Junghans
Reworked FindFFTW
.
cmake
commit
|
commitdiff
|
tree
2012-04-09
C
hri
s
t
oph
J
unghans
Merge "Documenta
t
ion and er
r
or message enha
n
cements
.
.
.
commit
|
commitdiff
|
tree
2012-04-09
C
hri
s
toph Junghans
Mer
g
e
"
Con
s
olidate
d
docu
m
entation
o
f
.
mdp restraint
.
.
.
commit
|
commitdiff
|
tree
2012-04-06
Chris
t
oph Junghans
Merge "Replace
d
a
d
efault parame
t
er
w
ith separate met
h
od
.
"
commit
|
commitdiff
|
tree
2012-04-06
Christoph Junghans
Mer
g
e "Impro
v
e selection
interface (remove
some pointers)
.
"
commit
|
commitdiff
|
tree
2012-03-28
Christ
o
p
h Junghan
s
Merg
e
"R
e
s
olving clan
g
a
naly
z
er warnings in analysis
.
.
.
commit
|
commitdiff
|
tree
2012-03-27
Christoph Junghans
Fix
e
d rest of doxygen warnings
commit
|
commitdiff
|
tree
2012-03-26
C
h
rist
o
ph Junghans
Fixed more dox
y
gen wa
r
n
i
ngs in gmxli
b
commit
|
commitdiff
|
tree
2012-03-26
Christoph Ju
n
ghan
s
Fi
x
ed do
x
ygen warni
n
g in mdlib/ad
r
ess
.
h
commit
|
commitdiff
|
tree
2012-03-20
Christoph Junghan
s
Merge "Remove obso
l
ete po
i
nters in
options ha
n
d
ling
.
"
commit
|
commitdiff
|
tree
2012-03-18
Christoph Junghans
M
erge "
R
emoved
assert
.
h
.
"
commit
|
commitdiff
|
tree
2012-03-18
Christ
o
ph Junghans
Merge "F
i
xing some Doxyge
n
w
a
rnin
g
s"
commit
|
commitdiff
|
tree
2012-03-18
Christoph Ju
n
ghans
M
e
rge "Warnings against
e
quilibr
a
ting with P-R P-co
u
pling
.
.
.
commit
|
commitdiff
|
tree
2012-03-15
Chris
t
oph
J
u
nghans
Merge "Cl
a
ri
f
ied wording of docum
e
n
tation" into releas
e
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
Christoph
Junghans
Merge
"
Vibration spectra
f
rom velocity ACF or Norm
a
l
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Christoph
J
unghans
Merge "More edito
r
ial fi
x
es to tool docu
m
entation"
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
Chri
s
toph Junghan
s
M
a
ke
finite
checks remember
t
heir
s
r
e
sults
commit
|
commitdiff
|
tree
2012-03-08
Chris
t
o
p
h
Junghans
Im
p
ro
v
e Find
F
F
T
W
commit
|
commitdiff
|
tree
2012-02-21
Christop
h
Junghans
Merge "ch
a
nged default
e
psilon
-
rf
v
alue t
o
0" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-02-15
C
h
risto
p
h Junghans
Removed FFTw2 sup
p
ort
commit
|
commitdiff
|
tree
2012-02-15
Christoph Junghans
Merge "Val
g
rind suppressi
o
n
rules for MacOS"
commit
|
commitdiff
|
tree
2012-02-10
Ch
r
istoph
Junghan
s
Mer
g
e
"F
i
x
ed bug with COM motion removal on part of
.
.
.
commit
|
commitdiff
|
tree
2012-02-10
C
hristoph Junghan
s
Cmake: unite Fi
n
dFFTW3*
i
nto
o
n
e
file
commit
|
commitdiff
|
tree
2012-02-08
C
h
ristoph
Jung
h
ans
M
e
r
g
e
"fixed con
f
using nonbonded kernel pointer initializati
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Christoph Junghans
ini
t
ialize adres
s
_do
_
hybridpairs=
F
ALSE by defaul
t
commit
|
commitdiff
|
tree
2012-02-01
Ch
r
istoph Jungha
n
s
Mer
g
e
"
Fix signed/unsigned warnings" into release
-
4
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Christoph Junghans
make gro
m
acs
m
anual build ag
a
in
commit
|
commitdiff
|
tree
2012-01-23
Chr
i
stoph Junghans
document AdResS mdp
o
ptions
commit
|
commitdiff
|
tree
2012-01-15
Christoph
J
unghans
Merge "Add
e
d CMake Toolchain file for BlueGene/P"
into
.
.
.
commit
|
commitdiff
|
tree
2012-01-14
C
hristoph Junghans
CMake improvem
e
nt
s
commit
|
commitdiff
|
tree
2012-01-13
Christoph Junghans
Mer
g
e b
r
anch 'release-4-6' (inc
l
.
AdResS Pat
c
h)
commit
|
commitdiff
|
tree
2012-01-04
Chri
s
toph Junghans
Me
r
ge "Document
e
d the f
u
nction of g_cluster -c
l
-noav
.
.
.
commit
|
commitdiff
|
tree
2011-12-19
Christoph J
u
nghan
s
Set GMX
_
*
_ASM tru
e
if GMX_AC
C
ELERATI
O
N
!=
auto
commit
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2011-11-08
Christoph Junghans
M
erg
e
"Fixed b
u
g #830 (s
e
gv
i
n do_dssp)
"
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