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Fix warnings with clang 9
2020-04-10
Christoph Junghans
cmake: fix exp
o
rted
t
arget
commit
|
commitdiff
|
tree
2020-04-08
Ch
r
istoph Junghans
c
m
ake: add s
u
pport of
O
SX in GMX
R
C
.
*
commit
|
commitdiff
|
tree
2020-01-15
C
h
r
istoph Jungha
n
s
c
make: install pbc
.
h
for GMX_IN
S
T
A
LL_LE
G
A
C
Y_AP
I
commit
|
commitdiff
|
tree
2020-01-13
C
h
ris
t
oph Junghans
gmxMa
n
ageMPI
.
cmake: c
o
nv
e
rt M
P
I FLAGS to
l
ists
commit
|
commitdiff
|
tree
2019-12-24
Christop
h
Jun
g
hans
cm
a
ke: fix missing head
e
r for legacy api
commit
|
commitdiff
|
tree
2019-10-01
Chr
i
stoph Junghans
cmake: add missing header
t
o legacy api
commit
|
commitdiff
|
tree
2019-09-22
C
h
r
istoph Jungha
n
s
w
o
rkaround f
o
r rh
e
l bug #1749463, cmake bug
#18349
commit
|
commitdiff
|
tree
2019-09-13
Christoph Jun
g
hans
cmake: add option to insta
l
l
legacy headers
commit
|
commitdiff
|
tree
2019-01-22
Ch
r
i
stoph
J
ungh
a
ns
gmxManageLmfit
.
c
make: enforce
u
sage of
7
.
0
commit
|
commitdiff
|
tree
2019-01-04
C
h
r
i
stoph Jun
g
hans
g
mxMan
a
geLmfit
.
cm
a
ke: enforce
u
sage
o
f 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
C
h
ristoph Junghans
Support
e
d quiet trajectory
-
h
a
ndling I/O
commit
|
commitdiff
|
tree
2016-11-10
Chri
s
toph
J
ungha
n
s
cmake: fix build with
GMX_EXTERNAL_
T
NG=ON
commit
|
commitdiff
|
tree
2015-12-12
Chri
s
toph Jungha
n
s
AdResS
:
lost perfo
r
mance twe
a
k
commit
|
commitdiff
|
tree
2014-11-26
C
h
ristoph Jung
h
a
ns
Me
r
ge release-5-0
i
nto
master
commit
|
commitdiff
|
tree
2014-11-21
C
h
ristoph Junghans
Ad
d
ed
.
t
r
avis
.
yml
commit
|
commitdiff
|
tree
2014-09-04
Chr
i
stop
h
Junghans
c
m
ake:
m
i
ssi
n
g quo
t
e
commit
|
commitdiff
|
tree
2014-03-11
Christoph Jungha
n
s
Install enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
Christoph Junghan
s
switc
h
ld_seed from int to
gmx_
i
n
t
64_t
commit
|
commitdiff
|
tree
2014-02-20
Christoph Junghans
add
e
d g
m
x_is_{si
n
gle,
d
ouble}_precision
commit
|
commitdiff
|
tree
2014-02-03
Christoph
J
u
ngh
a
ns
cm
a
k
e eat
s
slashes
commit
|
commitdiff
|
tree
2014-01-28
Christoph Jun
g
h
a
ns
cmake: added FF
T
W_URL
t
o allo
w
easy offline build
commit
|
commitdiff
|
tree
2013-12-29
Christoph Jun
g
h
ans
c
make: make GMX_B
U
ILD_OWN_FFT
W
work w
i
tho
u
t fort
r
an
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Chr
i
s
t
o
ph Junghans
r
e
-
add Carsten &
me to
t
h
e copyrite
commit
|
commitdiff
|
tree
2013-10-03
Chri
s
toph J
u
ngha
n
s
Fix parallel build for GMX_BUILD_OWN_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Christoph Junghans
Drop md5sum check for GMX_BUI
L
D_OWN_FFT
W
commit
|
commitdiff
|
tree
2013-07-30
C
h
ristoph
J
unghan
s
cmake: Impr
o
ve s
o
me
e
rr
o
r
message
s
commit
|
commitdiff
|
tree
2013-07-06
Christoph
J
unghans
more pkg-con
f
ig f
i
xes
commit
|
commitdiff
|
tree
2013-07-04
Christoph Junghans
Fixed some inco
n
sistencies in pkg-c
o
nfig file
s
commit
|
commitdiff
|
tree
2013-05-15
Christoph Jungha
n
s
Merge
"fixed
i
ncorrec
t
s
c
aling
o
f c
o
s-a
c
cele
r
ation
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christoph
J
un
g
ha
n
s
improve
b
u
i
l
d with OpenMM, still not 100%
f
ixed
commit
|
commitdiff
|
tree
2013-04-29
Christoph Jungh
a
n
s
Me
r
g
e
"Fix
a
nother
bug i
n
sel
e
ction subexpressio
n
handling
.
"
commit
|
commitdiff
|
tree
2013-04-29
Christoph Jun
g
hans
Merge "Fix
bug in sele
c
tion subexpressio
n
handl
i
ng
.
"
commit
|
commitdiff
|
tree
2013-04-26
Christoph Jung
h
ans
Merge "v-rescale works with tau-t >= 0"
into re
l
e
ase-4-6
commit
|
commitdiff
|
tree
2013-04-16
Christoph Ju
n
ghans
Use git snapshots of the tests if are o
n
git
commit
|
commitdiff
|
tree
2013-03-29
C
h
ris
t
o
p
h Jun
g
ha
n
s
M
e
rge "Added
i
n
s
t
a
ll guide s
e
ction f
o
r BL
A
S/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christoph Jung
h
ans
Merge "Essentia
l
dynamics:
f
ixed legen
d
in ED
.
x
v
g
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Christoph Junghans
Merg
e
"Uncru
s
tif
i
ed c
o
de change
s
si
n
ce 4
.
6" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Junghan
s
Mer
g
e "Merge release-4-6 into master"
commit
|
commitdiff
|
tree
2013-02-20
Christ
o
ph Junghan
s
Bump shared object
v
ersion to 8
commit
|
commitdiff
|
tree
2013-02-12
Christop
h
J
u
n
ghan
s
Up
d
a
t
ed FindG
S
L
.
cmake
to ve
r
sio
n
written by me
.
commit
|
commitdiff
|
tree
2013-02-05
Chris
t
oph Junghans
Mer
g
e "Do
c
umente
d
what GMX_
C
PU_ACCELERATIO
N
really
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
improve s
e
t
up of mu
l
tiple tf t
a
bles
commit
|
commitdiff
|
tree
2013-02-02
C
hristoph Junghans
Fix
e
d
flop
c
ounting f
o
r
g
eneric
cg/adre
s
s kernel
s
commit
|
commitdiff
|
tree
2013-02-02
Christoph Junghans
cmake: fixed t
y
p
o
in
t
e
mplate
C
MakeLists
.
txt
commit
|
commitdiff
|
tree
2013-01-25
Christoph Jun
g
han
s
fixed
c
opyrig
h
t of adres
s
kernel
commit
|
commitdiff
|
tree
2013-01-25
Christoph
Junghans
Merge "Moved a few comments ba
c
k into position" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
C
hr
i
sto
p
h J
u
ngh
a
ns
Me
r
ge "S
e
t version info for 4
.
6
.
x rele
a
se series" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
Christoph Jun
g
hans
Re-licenced FindGROMACS
.
c
make
(
was written by me)
commit
|
commitdiff
|
tree
2013-01-17
Christoph
J
u
n
g
h
ans
Merge "Added
note about ma
k
e
_ed
i
and flooding in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chri
s
t
oph
Junghans
Merge
"
u
s
e t
h
e co
m
p
i
ler versi
o
n
p
rovided by C
M
ake
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Chris
t
oph
J
unghans
M
erge "note th
e
reason for auto
-
disabling GPU s
u
p
port
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph
Jungha
n
s
clean up fo
r
tran name m
a
n
g
ling
commit
|
commitdiff
|
tree
2013-01-16
Christoph Junghans
R
e
move debug statment
commit
|
commitdiff
|
tree
2013-01-15
Chri
s
toph Ju
n
gh
a
ns
M
e
rge "Added fat
a
l
e
rror for constraint
s
+ L-BFGS
min
i
mize
r
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph Jungh
a
ns
M
erge "disable OpenMP with all
OS X
g
c
c
4
.
2-based com
p
ilers
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jung
h
a
ns
M
e
r
ge "Remo
v
e unused bfun
c
.
h
.
"
into
release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Chri
s
toph
J
u
n
g
h
ans
Merge "Clarified some comments & wa
r
ni
n
gs
about
thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph J
u
nghans
Merge "M
a
nage Blu
e
Gene/Q configuratio
n
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Chr
i
st
o
ph
Junghans
Merge "Re-org
a
ni
z
e BlueGene too
l
chain files" into r
e
l
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merge
"C
h
anged d
e
faults
for b
u
ild
i
ng shared libraries
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Christ
o
ph Junghans
Merge "Ad
d
ed
m
issing export" into re
l
ease-4-6
commit
|
commitdiff
|
tree
2013-01-11
Chri
s
to
p
h
J
u
n
gh
a
ns
Merge "console and log outpu
t
improvements"
i
nt
o
re
l
e
a
s
e-4
-
6
commit
|
commitdiff
|
tree
2013-01-11
C
hristoph Junghans
M
e
rge "Fix CUDA being qu
i
et and
m
ark
all CUDA_* as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Chr
i
stoph
J
ungha
n
s
Merge "
R
emove incorrect
a
ss
e
rt a
d
ded
b
y 05f9a740
"
i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Christop
h
Jun
g
hans
cmake: remove double-negat
i
ve quot
e
s l
o
gic
commit
|
commitdiff
|
tree
2013-01-07
Christoph
Junghans
Merge "M
a
ke gmx_cp
u
id
.
h self-stan
d
i
n
g
.
" into
release-4-6
commit
|
commitdiff
|
tree
2013-01-03
C
h
ristoph Junghan
s
a
d
d an option to not
b
uild
the template
commit
|
commitdiff
|
tree
2013-01-03
Christoph
J
un
g
h
a
ns
Add missing defin
e
s to
P
KG_CFLA
G
S
commit
|
commitdiff
|
tree
2013-01-03
Christ
o
ph Ju
n
ghans
Merge "Remove n
o
n-f
u
n
ctional Power
P
C invsqrt
.
" int
o
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Chri
s
t
oph Junghans
cmake: a
d
d opti
o
n to insta
l
l libmd as libgmxmd
commit
|
commitdiff
|
tree
2012-12-22
Christo
p
h Junghans
cmake:
m
ark
FFTW
_
HAVE_{SIMD,AVX} as advanced
commit
|
commitdiff
|
tree
2012-12-21
Ch
r
istoph Jungh
a
n
s
Merge "
R
emove n
o
n-functional c
o
mpil
e
r override f
o
r
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Christoph Junghans
Merge "
F
ixed
AVX256 double-
p
re
c
isio
n
kern
e
ls for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Christoph Junghans
cmake: added
o
ption to disable
q
u
o
tes
commit
|
commitdiff
|
tree
2012-12-18
Christoph Junghans
M
e
rge "Fixes re
d
mine issue #10
7
1" into
release-4-6
commit
|
commitdiff
|
tree
2012-12-17
Christo
p
h Junghans
Remove the rest of
t
he
for
t
ran/power
6
acceleration
commit
|
commitdiff
|
tree
2012-12-13
C
hristoph Jung
h
ans
Merge "Extended
g
enbox to
insert molecule
s
at given
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
Christoph Junghan
s
Al
w
ays
build templ
a
te program
commit
|
commitdiff
|
tree
2012-12-11
C
h
rist
o
ph Junghans
Merge "Fix compila
t
ion wi
t
h PGI" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-12-10
Christoph Junghans
Merge "force C++ link
i
ng of the gpu_ut
i
l
s"
i
nto rel
e
a
se-4-
6
commit
|
commitdiff
|
tree
2012-12-05
Chr
i
stoph Junghans
fixed
obsolete gmx_fatal in
O
penMM
buil
d
commit
|
commitdiff
|
tree
2012-11-29
Chris
t
oph Jung
h
ans
Merge "Print error if no t
h
read
s
upport
is available
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Christoph Ju
n
ghans
Merge "Fix cpack
s
rc ignor
e
rule" into r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-11-28
Christoph Jung
h
ans
Add option to inte
r
nally build FFTW if selected
commit
|
commitdiff
|
tree
2012-11-22
Christoph Ju
n
gha
n
s
improve FindGROMA
C
S
.
cmake
commit
|
commitdiff
|
tree
2012-11-20
C
h
ri
s
to
p
h
J
un
g
hans
M
e
rg
e
"Fix
g_msd -
m
ol" into rele
a
se-
4
-6
commit
|
commitdiff
|
tree
2012-11-20
C
hristoph Jung
h
ans
Merge "Fixes
b
ug in g_
h
bond that make
s
it
p
roduce fatal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Christo
p
h
Junghans
Remove
rest of
the xml
support
commit
|
commitdiff
|
tree
2012-11-15
C
hristoph J
u
ngha
n
s
Merge
"Tes
t
that c
o
mpiling and lin
k
ing
o
f AVX works
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Chris
t
o
p
h Junghans
Merge "Opt
i
on t
o
cr
e
ate symlinks
t
o g_
a
na
.
"
commit
|
commitdiff
|
tree
2012-11-12
C
h
ristoph Jungha
n
s
Merge "Always use
relativ
e
install p
a
ths
.
"
commit
|
commitdiff
|
tree
2012-11-08
Christoph
J
u
n
gha
n
s
Merge "auto-set nvcc host compiler with
F
i
ndM
P
I de
t
ecti
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Christoph J
u
n
ghans
Merge "Rel
o
c
a
ted
l
ogic of simple-vs-G
P
U Ewald tab
l
e
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
Christoph Junghans
Obey DSO stand
a
rd
commit
|
commitdiff
|
tree
2012-11-03
Christoph Jungh
a
ns
R
eworked
version of cma
k
e F
F
TW d
e
tec
t
ion
commit
|
commitdiff
|
tree
2012-11-01
Christ
o
p
h
Ju
n
ghans
A
c
tually
d
isable GPU when c
o
mpiling in doubl
e
commit
|
commitdiff
|
tree
2012-10-27
Christo
p
h J
u
ng
h
ans
M
e
rge "Fix
l
arge file su
p
port"
into release-4-5-patche
s
commit
|
commitdiff
|
tree
2012-10-26
C
h
ristoph Jun
g
hans
Merge "enable GMX_PREFER_STAT
I
C_LIBS CM
a
ke option on
.
.
.
commit
|
commitdiff
|
tree
2012-10-26
Ch
r
istoph Junghans
Merge
"
f
ix
f
a
lse po
s
i
t
ive
g
cc
4
.
7 warning in
l
i
b
x
drf
.
.
.
commit
|
commitdiff
|
tree
2012-10-10
Christoph
J
u
nghan
s
f
ixed header for 3rd party apps
commit
|
commitdiff
|
tree
next