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Separate job script files for gmxapi package versions.
2020-11-22
Christoph Jung
h
a
n
s
cma
k
e: add t
r
xio
.
h to legacy api
i
nt
e
rface
commit
|
commitdiff
|
tree
2020-07-12
Christoph Jun
g
ha
n
s
CMa
k
e:
add Ope
n
MP det
e
ction t
o
exporte
d
tar
g
et
commit
|
commitdiff
|
tree
2020-07-11
C
hr
i
sto
p
h Junghans
c
m
a
k
e: export cxx standard
commit
|
commitdiff
|
tree
2020-06-18
Christoph Jungha
n
s
cmake: export gmx ta
r
get
commit
|
commitdiff
|
tree
2020-04-10
Chri
s
t
o
ph Jun
g
h
an
s
cmake: fix exporte
d
t
a
rget
commit
|
commitdiff
|
tree
2020-04-08
Christoph
Jung
h
ans
cmake
:
add suppor
t
of
O
SX
in GMXRC
.
*
commit
|
commitdiff
|
tree
2020-03-07
Christoph J
u
n
ghans
c
m
ake: use libsuf
f
i
x
o
n
gmxapi as well
commit
|
commitdiff
|
tree
2020-01-15
Christoph Ju
n
ghans
cmak
e
: install pbc
.
h
f
or GMX
_
INS
T
A
L
L_LE
G
ACY_API
commit
|
commitdiff
|
tree
2020-01-13
Chr
i
st
o
ph
J
u
nghans
gmxManageM
P
I
.
cma
k
e
: conver
t
MP
I
F
L
A
G
S
to lists
commit
|
commitdiff
|
tree
2019-12-24
Christ
o
ph Jung
h
ans
cmake: fix mis
s
ing he
a
d
e
r for legacy api
commit
|
commitdiff
|
tree
2019-10-01
Christoph Junghans
cmake
:
add missi
n
g head
e
r t
o
legacy api
commit
|
commitdiff
|
tree
2019-09-22
Chris
t
o
p
h Jungh
a
ns
workaro
u
nd f
o
r r
h
el bug #1749463, cmake bug #18
3
49
commit
|
commitdiff
|
tree
2019-09-13
Christo
p
h Jun
g
hans
cmake: add option
t
o install legacy headers
commit
|
commitdiff
|
tree
2019-01-22
Chris
t
o
p
h Junghan
s
gmxMana
g
e
L
mf
i
t
.
cmake: enforce
usage
of 7
.
0
commit
|
commitdiff
|
tree
2019-01-04
Christoph Junghans
gm
x
ManageL
m
f
i
t
.
cmake: en
f
or
c
e
usage
of 7
.
0
commit
|
commitdiff
|
tree
2017-09-05
Christoph Ju
n
ghans
Su
p
por
t
ed quiet trajectory-ha
n
dling I/
O
commit
|
commitdiff
|
tree
2016-11-10
C
h
ristoph Junghans
c
m
a
ke: fi
x
bu
i
ld with
G
M
X_EXTE
R
N
AL_TNG=ON
commit
|
commitdiff
|
tree
2015-12-12
Christo
p
h
Junghans
AdResS
:
l
o
st
p
erfo
r
m
a
nce tw
e
ak
commit
|
commitdiff
|
tree
2014-11-26
Christoph Junghans
M
erge
r
elease-5-0
i
nto ma
s
t
e
r
commit
|
commitdiff
|
tree
2014-11-21
Chr
i
stoph Junghan
s
Added
.
t
r
avis
.
yml
commit
|
commitdiff
|
tree
2014-09-04
Ch
r
istop
h
Jungh
a
ns
cmak
e
: missing
q
uote
commit
|
commitdiff
|
tree
2014-03-11
Christ
o
ph Junghans
Install enums
.
h
commit
|
commitdiff
|
tree
2014-03-01
Christoph Junghans
switch l
d
_seed from i
n
t
to gmx_int64_t
commit
|
commitdiff
|
tree
2014-02-20
Christ
o
ph
J
unghans
a
d
ded gmx_is_{single,dou
b
le}_precis
i
on
commit
|
commitdiff
|
tree
2014-02-03
Christoph Junghans
cmake eats s
l
ashes
commit
|
commitdiff
|
tree
2014-01-28
C
h
ristoph
Junghans
c
m
a
ke: adde
d
FFTW_U
R
L
to
allow easy offline
build
commit
|
commitdiff
|
tree
2013-12-29
C
hri
s
to
p
h
Jung
h
ans
cma
k
e:
m
ake G
M
X_BUIL
D
_
O
WN_
F
FTW work
with
o
ut fortran
.
.
.
commit
|
commitdiff
|
tree
2013-12-20
Christoph Junghans
re-add
C
arsten & me to the
c
opyrite
commit
|
commitdiff
|
tree
2013-10-03
Christoph Jung
h
ans
Fi
x
parallel build for
G
MX_B
U
ILD_OWN_FFTW
commit
|
commitdiff
|
tree
2013-09-26
Christoph Jun
g
hans
Dro
p
m
d5su
m
c
h
eck fo
r
G
M
X
_
B
U
ILD_
O
WN_FFTW
commit
|
commitdiff
|
tree
2013-07-30
Christoph Junghan
s
cmake: Impro
v
e some
error messages
commit
|
commitdiff
|
tree
2013-07-06
Chr
i
stoph Jun
g
hans
more
pkg-config
fix
e
s
commit
|
commitdiff
|
tree
2013-07-04
Christoph
J
unghans
Fixed
s
ome
inconsistencies in pkg-con
f
i
g files
commit
|
commitdiff
|
tree
2013-05-15
Ch
r
istoph Jun
g
hans
Mer
g
e
"fixed
incorrect s
c
aling
of cos-acceleration
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Christoph Junghans
improve build
w
i
th Ope
n
MM, still not 10
0
% fixed
commit
|
commitdiff
|
tree
2013-04-29
C
h
r
istoph
J
unghans
Merge
"Fix anoth
e
r bug in selectio
n
su
b
expression handling
.
"
commit
|
commitdiff
|
tree
2013-04-29
C
hristoph Ju
n
ghans
Merge "Fi
x
bug in selectio
n
subexpre
s
sion h
a
ndli
n
g
.
"
commit
|
commitdiff
|
tree
2013-04-26
Ch
r
istoph Junghans
Merge "v-resc
a
le wor
k
s w
i
th
ta
u
-t >= 0" into rel
e
ase-
4
-
6
commit
|
commitdiff
|
tree
2013-04-16
Christoph Junghans
Us
e
git
s
n
a
p
shots
of the
tests
if a
r
e on
g
it
commit
|
commitdiff
|
tree
2013-03-29
Chri
s
top
h
J
unghans
Me
r
ge "Added insta
l
l
g
uide section
f
o
r
BLAS/L
A
PACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-19
Christoph Junghans
Mer
g
e
"
Essential
dyn
a
m
i
c
s
:
f
i
xed le
g
end in ED
.
xvg
.
.
.
commit
|
commitdiff
|
tree
2013-03-02
Christoph Junghans
Me
r
ge "Uncrustified
c
ode changes s
i
nce 4
.
6
"
into release-4-6
commit
|
commitdiff
|
tree
2013-02-26
Christoph Jungh
a
ns
Merge
"
M
e
r
ge release
-
4
-6 into ma
s
ter
"
commit
|
commitdiff
|
tree
2013-02-20
C
h
ristoph Jungha
n
s
Bu
m
p shared object ve
r
sion
t
o
8
commit
|
commitdiff
|
tree
2013-02-12
C
hr
i
stoph Junghans
U
p
dated
F
i
ndGSL
.
cmake to version wr
i
tt
e
n by me
.
commit
|
commitdiff
|
tree
2013-02-05
Christoph Junghans
Merg
e
"Documen
t
e
d
w
h
at G
M
X_
C
PU_ACCELERATION really
.
.
.
commit
|
commitdiff
|
tree
2013-02-05
Christop
h
Junghans
impro
v
e setup of multipl
e
tf tables
commit
|
commitdiff
|
tree
2013-02-02
Christop
h
Jun
g
hans
Fixed flop
c
o
u
n
t
ing for ge
n
eric cg/adress k
e
rnels
commit
|
commitdiff
|
tree
2013-02-02
Christoph
Ju
n
g
h
a
ns
cmake: fixed typo i
n
tem
p
late
CMake
L
ists
.
txt
commit
|
commitdiff
|
tree
2013-01-25
Ch
r
istoph
Jun
g
hans
fixe
d
copyright of adress kern
e
l
commit
|
commitdiff
|
tree
2013-01-25
Chr
i
stoph Junghans
Merge "Moved a few comments b
a
ck in
t
o positi
o
n" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-21
Christoph Junghans
M
e
rge "Set version in
f
o for 4
.
6
.
x relea
s
e series" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-19
C
h
ristoph J
u
nghans
Re-licenced FindGROMACS
.
cmake (was written by me)
commit
|
commitdiff
|
tree
2013-01-17
C
hristoph Junghans
M
e
rge "Adde
d
n
o
te about
make_edi and flood
i
ng in ED
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Jung
h
ans
Merge "u
s
e the com
p
iler
v
ers
i
on provided by CMake
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
C
h
ristoph Junghans
Merge "
n
ote the reason for auto-
d
isabl
i
ng GPU supp
o
rt
.
.
.
commit
|
commitdiff
|
tree
2013-01-17
Christoph Jun
g
hans
c
l
ean up fortran name mangling
commit
|
commitdiff
|
tree
2013-01-16
C
hristoph Jungh
a
ns
R
emove d
e
bug s
t
atmen
t
commit
|
commitdiff
|
tree
2013-01-15
Christop
h
J
ung
h
ans
Me
r
ge "Added fatal error for con
s
tra
i
nts + L-BFGS
m
inimizer
.
.
.
commit
|
commitdiff
|
tree
2013-01-15
Christoph Junghans
Merge "dis
a
ble Ope
n
M
P
with all OS X gcc 4
.
2-bas
e
d comp
i
lers
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Ju
n
gha
n
s
Merge "Remo
v
e unus
e
d bfun
c
.
h
.
" into release-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph J
u
nghans
Merge "Clarified some comme
n
ts & warnings abo
u
t thread
.
.
.
commit
|
commitdiff
|
tree
2013-01-13
Christoph Junghans
Merge "
M
ana
g
e Blu
e
Gene/Q conf
i
guratio
n
" int
o
releas
e
-4-
6
commit
|
commitdiff
|
tree
2013-01-13
Chr
i
stop
h
Junghans
M
e
rge "
R
e-organize BlueGene toolchain fil
e
s" int
o
re
l
e
ase-4-6
commit
|
commitdiff
|
tree
2013-01-13
Christoph Jungha
n
s
M
e
r
ge
"Chang
e
d defaults for buil
d
ing shared
libraries
.
.
.
commit
|
commitdiff
|
tree
2013-01-12
Christoph Junghans
Merge "Added missing export" into rel
e
ase
-
4-6
commit
|
commitdiff
|
tree
2013-01-11
Christo
p
h
J
u
nghans
Merge "c
o
nsole
a
nd log o
u
tput im
p
rov
e
ments" into
release-4-6
commit
|
commitdiff
|
tree
2013-01-11
Christoph Junghan
s
M
e
r
ge "F
i
x CUDA
b
eing quiet and
mark a
l
l CUDA_
*
as
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
C
hri
s
toph J
u
nghans
Merge "Remo
v
e inc
o
rrect
assert added by 05f9a740" into
.
.
.
commit
|
commitdiff
|
tree
2013-01-07
Chr
i
stoph Junghans
c
m
ake: remove d
o
uble-negative quotes lo
g
i
c
commit
|
commitdiff
|
tree
2013-01-07
Christoph Junghans
M
erg
e
"
M
ake g
m
x
_
cpuid
.
h
s
e
lf
-
standing
.
" in
t
o release-4-
6
commit
|
commitdiff
|
tree
2013-01-03
Christoph Jung
h
an
s
ad
d
an option to not build
the t
e
mplate
commit
|
commitdiff
|
tree
2013-01-03
C
hris
t
oph Jungh
a
ns
Add missing defines to PKG_CFLAGS
commit
|
commitdiff
|
tree
2013-01-03
Chr
i
s
toph Jung
h
ans
Merge "Remove no
n
-f
u
nctional PowerPC invsq
r
t
.
" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-12-30
Chris
t
o
ph
Jun
g
hans
cmake: add option t
o
in
s
tall libmd as libgmxm
d
commit
|
commitdiff
|
tree
2012-12-22
Christoph Junghans
cma
k
e:
mark FFTW_HAVE_{SIMD,A
V
X
}
as
a
d
v
a
n
ced
commit
|
commitdiff
|
tree
2012-12-21
Christ
o
p
h
Junghans
Mer
g
e "Remove non-functiona
l
compiler override
for
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
Christoph Junghans
Merge "Fixed AVX
2
56 doub
l
e-
p
r
ecision
k
ernels for gcc
.
.
.
commit
|
commitdiff
|
tree
2012-12-20
C
h
ristoph Junghans
cmake: added
o
ption to
disable qu
o
tes
commit
|
commitdiff
|
tree
2012-12-18
Christo
p
h Jungha
n
s
Merge "Fixes redm
i
ne issue #
1
071"
i
nto relea
s
e-4-6
commit
|
commitdiff
|
tree
2012-12-17
Ch
r
i
s
t
o
ph Ju
n
gh
a
n
s
Remove the r
e
st of the fortran/
p
ower
6
accel
e
r
a
tion
commit
|
commitdiff
|
tree
2012-12-13
Christoph Junghans
Merge "Extended g
e
nbox to i
n
sert molecul
e
s at give
n
.
.
.
commit
|
commitdiff
|
tree
2012-12-13
Christo
p
h Jungha
n
s
Always b
u
i
l
d templat
e
program
commit
|
commitdiff
|
tree
2012-12-11
Christoph Junghans
Me
r
ge "Fix c
o
mpilation w
i
th
P
GI" into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-12-10
Christo
p
h Jung
h
a
ns
M
e
rge "f
o
rce C++ linki
n
g of the gpu_ut
i
ls
"
int
o
releas
e
-
4
-6
commit
|
commitdiff
|
tree
2012-12-05
Christoph J
u
nghans
fixed
o
b
sole
t
e gmx_fatal in
O
penM
M
build
commit
|
commitdiff
|
tree
2012-11-29
C
h
ristoph Junghans
Mer
g
e "Print error i
f
no t
h
rea
d
supp
o
rt is available
.
.
.
commit
|
commitdiff
|
tree
2012-11-28
Chri
s
top
h
Junghans
Merg
e
"Fix
c
pack src ignore rule" into release-4-
6
commit
|
commitdiff
|
tree
2012-11-28
Ch
r
istoph Junghans
Ad
d
option to internally build FFTW if selected
commit
|
commitdiff
|
tree
2012-11-22
C
hrist
o
ph Jungh
a
ns
impr
o
ve FindGROMACS
.
cm
a
ke
commit
|
commitdiff
|
tree
2012-11-20
Christoph Junghans
M
erge
"Fix g
_
msd
-
m
ol" int
o
rel
e
ase-4
-
6
commit
|
commitdiff
|
tree
2012-11-20
Christ
o
ph Junghan
s
Merge "F
i
x
e
s bug in g_hbond that mak
e
s it
produce fatal
.
.
.
commit
|
commitdiff
|
tree
2012-11-16
Chri
s
t
oph Junghans
Remove rest of t
h
e
xml suppor
t
commit
|
commitdiff
|
tree
2012-11-15
C
hr
i
s
t
oph J
u
n
g
hans
Merge "T
e
st that compiling a
n
d l
i
nking of A
V
X
works
.
.
.
commit
|
commitdiff
|
tree
2012-11-12
Christ
o
ph Junghans
Merge
"
O
p
t
i
o
n to create symlinks to g_an
a
.
"
commit
|
commitdiff
|
tree
2012-11-12
Christop
h
Junghans
Merg
e
"Alway
s
use relat
i
ve
i
nstall p
a
ths
.
"
commit
|
commitdiff
|
tree
2012-11-08
Christoph Junghan
s
Merg
e
"aut
o
-se
t
nvcc host com
p
iler with Find
M
PI detection
.
.
.
commit
|
commitdiff
|
tree
2012-11-08
Christoph
J
u
n
gha
n
s
Merge
"
Relocat
e
d logic
of sim
p
le
-
vs-GPU Ewald table
.
.
.
commit
|
commitdiff
|
tree
2012-11-07
Chr
i
s
toph Junghan
s
Obey
D
SO standard
commit
|
commitdiff
|
tree
2012-11-03
Christ
o
ph Jun
g
h
ans
Rework
e
d version of cmake FFTW detection
commit
|
commitdiff
|
tree
next