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Basic support for transforming KeyValueTrees
2016-08-30
Teemu Murt
o
l
a
B
a
sic
sup
p
or
t
for tr
a
nsfo
r
m
in
g
KeyV
a
lu
e
T
rees
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Check for unused r
e
fdata values
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu
M
urtola
Generic st
r
u
ctured key-va
l
ue tree for options
commit
|
commitdiff
|
tree
2016-08-18
T
eemu
Murtola
Suppo
r
t for non-string
option value assignm
e
n
t
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
tola
Basic support for array-of-
s
tructs
in options
commit
|
commitdiff
|
tree
2016-08-17
T
e
emu
M
urtola
Generalize and simpli
f
y o
p
tion val
u
e
s
torage
commit
|
commitdiff
|
tree
2016-08-17
Te
e
mu
M
u
rtola
Gen
e
ralize option section inter
n
als
commit
|
commitdiff
|
tree
2016-08-17
Tee
m
u Murtola
Reimplemen
t
subsections in Options
commit
|
commitdiff
|
tree
2016-08-15
Mark Abra
h
am
Merge b
r
anch r
e
lease-2016
commit
|
commitdiff
|
tree
2016-08-15
Mar
k
Abrah
a
m
Fixe
s
for BG
/
Q platform fil
e
s and install guide
commit
|
commitdiff
|
tree
2016-08-15
Berk Hess
Reduce F
E
pair-lis
t
memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark A
b
raham
Bump number to pre
p
are for fi
r
st patch re
l
ease
commit
|
commitdiff
|
tree
2016-08-04
M
a
r
k
Abraham
Ve
r
sio
n
2016
commit
|
commitdiff
|
tree
2016-08-03
David van
d
er
Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-08-03
Vedran Miletić
Us
e
on
l
y
leg
a
l
c
haracters
in OpenCL cache file
n
ame
commit
|
commitdiff
|
tree
2016-07-29
Mark Abra
h
am
Im
p
r
o
ve h
a
ndli
n
g of gmo
c
k and gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mar
k
Abraham
Merg
e
b
r
a
nch releas
e
-5-1
i
n
to
release-20
1
6
commit
|
commitdiff
|
tree
2016-07-29
D
a
vid van d
e
r Spoel
Fixes i
n
correct char
g
es
i
n OPLS/AA-L for
H
ISD and HISE
commit
|
commitdiff
|
tree
2016-07-28
Ma
r
k Abraham
Add to
o
lcha
i
n
flag
s
for S
S
E2 compilat
i
on
commit
|
commitdiff
|
tree
2016-07-21
Mark Abraham
B
u
mped patch number to
prepar
e
for future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
Fix issues with usin
g
int
for number of steps
commit
|
commitdiff
|
tree
2016-07-13
Mark Abraham
Ve
r
sion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
Ma
r
k Abraham
Merge b
r
anc
h
release-
2
016
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
Fix trr magic
number re
a
ding
commit
|
commitdiff
|
tree
2016-07-11
Mark A
b
raham
Fix gmx mdrun -membed -ntmpi -1
commit
|
commitdiff
|
tree
2016-07-11
E
r
ik Lindahl
Fix membed w
i
th partial rever
t
o
f 29943f
commit
|
commitdiff
|
tree
2016-07-11
Michael Shirts
F
i
x for incor
r
ectly se
t
tin
g
expanded ens
e
mb
l
e
when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
Mark Abraham
Fi
x
regressiontest download md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark
A
braham
Firs
t
2
016 release
c
andidate
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Hardware detect
i
on clean
-
up and pre
/
p
o
st-processing
commit
|
commitdiff
|
tree
2016-07-08
Jochen Hub
Updated g_wham for the new pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
M
erge branc
h
release-5-1
into release-2016
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Introduce fatal error for t
o
o few
fra
m
es in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
Simp
l
ify SIMD
compi
l
er fl
a
g co
n
struction
commit
|
commitdiff
|
tree
2016-07-08
Erik L
i
ndahl
Add detec
t
ion
f
or ARMv7 c
y
cle counter suppo
r
t
commit
|
commitdiff
|
tree
2016-07-07
Mark Abraham
Move co
n
sis
t
e
n
cy check for n
u
m
ber of threa
d
s
commit
|
commitdiff
|
tree
2016-07-04
Ma
r
k Abraham
Fixes for Power7
b
ig-endi
a
n
commit
|
commitdiff
|
tree
2016-07-04
Szilárd P
á
ll
Disable NVIDIA JIT
c
ac
h
e with
O
p
enC
L
commit
|
commitdiff
|
tree
2016-06-30
M
a
rk Abraha
m
M
e
rge
b
ranc
h
rele
a
se-5-1
i
n
t
o rele
a
se-
2
016
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
Abraham
Refactor sy
s
co
n
f checking
commit
|
commitdiff
|
tree
2016-06-29
M
ark Abra
h
am
Wo
r
k ar
o
u
n
d glibc 2
.
23
with
C
UDA
commit
|
commitdiff
|
tree
2016-06-28
Berk Hess
Properly reset CUDA applicat
i
on clocks
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abraham
Update to inc
l
ude
a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
M
a
rk Abra
h
am
F
ix SI
M
D
c
onfigur
a
t
i
o
n
management
commit
|
commitdiff
|
tree
2016-06-27
Mark Ab
r
ah
a
m
Removed
unne
c
essary in
t
er
-
simulation signalling
commit
|
commitdiff
|
tree
2016-06-27
Berk
Hess
Use sysc
o
nf(_SC_NPROCESSORS_ONL
N
)
commit
|
commitdiff
|
tree
2016-06-27
Mark
A
braham
Merge branch r
e
lease-5-
1
i
nt
o
release-2016
commit
|
commitdiff
|
tree
2016-06-24
Berk Hess
Fix Verlet buffer ca
l
culation with nstl
i
st=1
commit
|
commitdiff
|
tree
2016-06-23
Mark A
b
ra
h
am
Mer
g
e branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-06-23
B
erk
Hess
More accurate GPU li
s
t
s
pl
i
tting
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
A
llow use
o
f ex
t
ernal lm
f
it package
commit
|
commitdiff
|
tree
2016-06-23
Mark Abr
a
ham
Prevent u
s
e of mdrun -maxh -mult
i
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
U
p
dated OpenCLTODOList
.
t
xt
commit
|
commitdiff
|
tree
2016-06-22
Mark Ab
r
aham
Fix con
f
iguration-
t
ime cpuin
f
o code
commit
|
commitdiff
|
tree
2016-06-22
Dav
i
d v
a
n
d
er Spoel
Removed spurio
u
s
r
_
i
j
in force for M
o
r
se poten
t
ial
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
M
ar
k
Abraham
Mer
g
e b
r
anch release-5-1
i
nto
r
elease-2016
commit
|
commitdiff
|
tree
2016-06-22
Berk
Hess
Add nb
n
xn pair-list rebalanc
i
ng
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remov
e
Open
M
P
o
ver
h
ead at high parallelization
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Correct GPU pai
r
e
stimate for li
s
t
s
plitting
commit
|
commitdiff
|
tree
2016-06-22
M
ark Abraham
Adjust and doc
u
ment C++11
c
ompil
e
r t
e
sts
commit
|
commitdiff
|
tree
2016-06-20
M
a
rk Ab
r
aham
Update pre-s
u
bmit
m
at
r
ix c
o
ntents
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
Remo
v
e w
a
r
n
ings on
checkpoint mis
m
atch
commit
|
commitdiff
|
tree
2016-06-19
Mark
Abra
h
am
Improve
docs for linking s
t
d
l
ibc+
+
nee
d
e
d
b
y
icc
commit
|
commitdiff
|
tree
2016-06-17
Berk H
e
s
s
Remove std::thread::har
d
ware_
c
oncurr
e
ncy()
commit
|
commitdiff
|
tree
2016-06-17
Vedra
n
Mileti
ć
Rep
o
rt the filename an
d
the line numb
e
r
o
n
failure
commit
|
commitdiff
|
tree
2016-06-17
M
ark A
b
raham
Merge b
r
anch release-5-1 into
r
elease-20
1
6
commit
|
commitdiff
|
tree
2016-06-17
Mark
A
b
raham
Fix
multi-sim
+
DD + simple d
i
s
tanc
e
restraints
commit
|
commitdiff
|
tree
2016-06-13
Berk
Hes
s
Handle cons
t
raint error
s
with EM
commit
|
commitdiff
|
tree
2016-06-10
Mark Abraham
Find pyt
h
on for docs build quietly
commit
|
commitdiff
|
tree
2016-06-08
E
r
ik Lindah
l
Dis
a
b
le static
l
ibcudart on OS X
commit
|
commitdiff
|
tree
2016-06-07
Mar
k
Abraham
Re-add sup
p
ort fo
r
l
i
nki
n
g
against exter
n
al T
i
nyXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Abr
a
ham
U
pdates to docum
e
ntation
commit
|
commitdiff
|
tree
2016-06-07
B
e
r
k Hess
Fix
d
a
t
a race i
n
hwinfo
wit
h
t
h
r
ead
-
MPI
commit
|
commitdiff
|
tree
2016-06-02
Mark Abr
a
h
a
m
Fix co
m
pa
t
ibility with o
l
d
e
r CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make more CMake va
r
i
a
bles advan
c
ed
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Ignore stderr
w
h
en d
e
tecti
n
g S
I
MD
a
nd bu
i
ld info
commit
|
commitdiff
|
tree
2016-05-31
Mark
A
bra
h
am
Fix r
e
ference to vmdio
.
c
t
o be
v
mdio
.
c
p
p
commit
|
commitdiff
|
tree
2016-05-31
Mark
Abr
a
ham
Second 2016 beta release
commit
|
commitdiff
|
tree
2016-05-31
B
erk Hess
Reposit
i
on nbnxn
filler
p
ar
t
icles
commit
|
commitdiff
|
tree
2016-05-31
Berk
Hess
Av
o
id numeri
c
al
o
verflow with overlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add check
f
o
r
finite energies
commit
|
commitdiff
|
tree
2016-05-28
Ro
l
and
Schulz
F
ix build wi
t
h clang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-27
Mark
Abraha
m
Fix reading
o
f bonded tables
commit
|
commitdiff
|
tree
2016-05-26
Mark A
b
raham
N
e
w quote
commit
|
commitdiff
|
tree
2016-05-26
Mark Abr
a
ham
Merg
e
b
r
anch re
l
ea
s
e-2016
commit
|
commitdiff
|
tree
2016-05-25
Teem
u
M
u
rt
o
la
Sup
p
o
r
t for re
a
l MPI unit tests
commit
|
commitdiff
|
tree
2016-05-21
Er
i
k Lindahl
D
i
s
able auto
m
ated
FFTW3 builds on Win
d
ows
commit
|
commitdiff
|
tree
2016-05-17
Roland Schul
z
Add
r
eference to TopoTools 1
.
6
commit
|
commitdiff
|
tree
2016-05-17
T
eemu M
u
rtola
Fix s
o
me t
h
read
a
ffinity cases
commit
|
commitdiff
|
tree
2016-05-13
Roland
S
chulz
Do
n
't use abort for fata
l
erro
r
s
commit
|
commitdiff
|
tree
2016-05-12
Ma
r
k
Ab
r
aha
m
Merge bra
n
ch re
l
eas
e
-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-05-12
M
ark
A
braham
GROMACS 2016
b
eta1 release
commit
|
commitdiff
|
tree
2016-05-12
Vedran Mileti
ć
R
e
move stati
c
function
q
ualif
i
er in
O
penC
L
kernel
util
s
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Add
i
tional Jenki
n
s docum
e
ntation
commit
|
commitdiff
|
tree
2016-05-10
Mark Abr
a
ham
B
ump
c
lang
static analyzer t
o
version 3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Minor updat
e
t
o
sp
h
inx dependency
commit
|
commitdiff
|
tree
2016-05-10
Teemu M
u
rtola
Inclu
d
e
releng documentati
o
n to deve
l
o
p
er gui
d
e
commit
|
commitdiff
|
tree
2016-05-10
E
rik
L
indahl
Fix pr
e
cisi
o
n
loss in tabulated
n
ormal distribution
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Facilitate
l
inking with libcxx
commit
|
commitdiff
|
tree
2016-05-10
E
r
ik Linda
h
l
Flush streams when
n
ot
w
ritin
g
n
ewline
c
h
a
r
acte
r
commit
|
commitdiff
|
tree
next