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Extend serialization to gmx_int64_t
2017-02-08
Mark
Abraham
Extend
s
erialization to gmx_int64_t
commit
|
commitdiff
|
tree
2017-02-08
Teem
u
M
urtola
Generic
KeyValueTree
b
ro
a
dcast
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu Murtol
a
Generic
gmx
c
h
e
c
k implementation
with
KeyValue
T
ree
commit
|
commitdiff
|
tree
2017-02-08
Tee
m
u
M
urtola
G
ener
i
c gmx du
m
p imp
l
ementati
o
n for KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic tpr
h
andli
n
g for el
e
ctric fiel
d
commit
|
commitdiff
|
tree
2017-02-08
Aleksei
Iupinov
PME f
o
rc
e
gathering tests
commit
|
commitdiff
|
tree
2017-02-08
Aleksei Iup
i
nov
Fix inval
i
d
triclinic b
o
x
in the
P
M
E
test d
a
t
a
commit
|
commitdiff
|
tree
2017-02-08
Mark Abraham
Give
M
DMo
d
ules resp
o
ns
i
bil
i
t
y for option
h
andlin
g
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Merge branch
r
ele
a
s
e-2016
commit
|
commitdiff
|
tree
2017-02-07
Mark Abraham
Bumped version to prepare
fo
r
next patch
release
commit
|
commitdiff
|
tree
2017-02-07
M
ark
Abraham
Versi
o
n 2016
.
2
commit
|
commitdiff
|
tree
2017-02-07
Ber
k
Hess
A
dd
m
d
p op
t
ion
c
hec
k
with decoupl
e
d modes
commit
|
commitdiff
|
tree
2017-02-05
Mark
A
braham
Merge branch release-5-
1
into
r
elease-2016
commit
|
commitdiff
|
tree
2017-02-03
Mark
Abraham
R
e
m
o
ve typede
f
st
r
u
c
t in some md
t
ypes files
commit
|
commitdiff
|
tree
2017-01-31
M
ark Abrah
a
m
Merge bra
n
ch
r
elease-5-1 into release-2016
commit
|
commitdiff
|
tree
2017-01-24
Aleksei
Iupi
n
ov
PME spline computation and char
g
e spreading tests
commit
|
commitdiff
|
tree
2017-01-24
S
z
ilá
r
d Páll
Remove unuse
d
argument in
G
PU kernels
commit
|
commitdiff
|
tree
2017-01-24
Aleksei Iupi
n
ov
Add const
qualifier to some
P
ME spread arguments
commit
|
commitdiff
|
tree
2017-01-23
M
ark
Abraham
St
o
p
p
ed head
e
r files including
state
.
h
commit
|
commitdiff
|
tree
2017-01-23
D
avid
v
an der Sp
o
el
Added refer
e
nce f
o
r dihedral
function
i
n
O
PL
S
.
commit
|
commitdiff
|
tree
2017-01-22
Mark Abraha
m
Fi
x
e
d
g
mx rmsf
-
q
-oq
.
commit
|
commitdiff
|
tree
2017-01-21
M
ark Abraham
Removed init_sta
t
e
commit
|
commitdiff
|
tree
2017-01-20
Berk Hess
D
i
sallow
o
ver
w
r
i
ting of di
h
edral
type
9
commit
|
commitdiff
|
tree
2017-01-19
A
l
eksei
I
upinov
P
M
E
B
-
Spline moduli computation unit test
commit
|
commitdiff
|
tree
2017-01-19
Be
r
k Hess
F
i
x PME orde
r
a
n
d
g
r
id size checks
commit
|
commitdiff
|
tree
2017-01-18
Ro
l
a
n
d Schulz
A
d
d
A
l
i
gnedArr
a
y
commit
|
commitdiff
|
tree
2017-01-14
Mark Abraham
Merge bra
n
ch release-2016
commit
|
commitdiff
|
tree
2017-01-06
Mark Abraha
m
Document ISerializer clas
s
commit
|
commitdiff
|
tree
2017-01-05
Roland
Schulz
Fi
x
unitial
i
ze
d
memory
a
ccess
commit
|
commitdiff
|
tree
2017-01-04
Mark Abr
a
ham
Stop trying to
u
s
e objdump --r
e
l
oc on Mac
commit
|
commitdiff
|
tree
2017-01-04
Mark Abraham
Fix documen
t
ation
o
f OptionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mar
k
Abrah
a
m
Merge branch rel
e
ase-5-1
in
t
o
release-2016
commit
|
commitdiff
|
tree
2016-12-20
Mark
A
braham
C
o
rrected docu
m
e
n
tation abou
t
eigenvalue handling
commit
|
commitdiff
|
tree
2016-12-20
Mark
Abraham
Sanitize
s
ome include headers
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Merge b
r
anch
r
elease-201
6
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
B
u
ild scrip
t
s for improved rele
a
se workflow
commit
|
commitdiff
|
tree
2016-12-09
Mark Abraham
Remove nxframe from t_trxstatus
commit
|
commitdiff
|
tree
2016-12-09
Sz
i
lárd Páll
Tur
n
off
hwl
o
c support when stat
i
c
l
ib found
commit
|
commitdiff
|
tree
2016-12-08
Berk
Hess
M
a
de mdrun -pforce
t
erminate with non-finite
f
orc
e
s
commit
|
commitdiff
|
tree
2016-12-08
Teem
u
Murtol
a
Fix possible memo
r
y error
w
i
t
h long
selections
commit
|
commitdiff
|
tree
2016-12-08
Ma
r
k
A
b
raham
Consolidate fil
e
s s
u
pporting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
M
a
r
k Ab
r
aham
Merge branch r
e
l
e
ase
-
2016
commit
|
commitdiff
|
tree
2016-12-07
Dav
i
d van der Spoe
l
Couple of new quotes
commit
|
commitdiff
|
tree
2016-12-07
Tee
m
u Murtola
Fix use
of posit
i
on v
a
r
iables with p
l
u
s
/
merge
commit
|
commitdiff
|
tree
2016-12-07
M
ark
A
braham
F
i
x mem
o
ry
h
a
ndling i
n
g
m
x dump
o
f TNG
files
commit
|
commitdiff
|
tree
2016-12-05
Mark Ab
r
aha
m
Rem
o
ve undue narrowing
o
f
integer
in TNG r
e
ad
i
ng
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
Fix minor trjconv bug
commit
|
commitdiff
|
tree
2016-11-24
Be
r
k He
s
s
Chan
g
e splin
e
moduli calculat
i
on t
o
double
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
Increased the de
f
ault rese
t
ste
p
to
1500
i
n gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Remove unimple
m
ented
gmx trjca
t
-ve
l
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
Fi
x
x
8
6
co
n
d
i
tio
n
al
commit
|
commitdiff
|
tree
2016-11-01
Aleksei Iupinov
Remove ima
t
rix
t
ype and related u
n
used/err
o
neous code
commit
|
commitdiff
|
tree
2016-10-31
Mark A
b
r
aham
M
erge branch releas
e
-2016
commit
|
commitdiff
|
tree
2016-10-31
Mark Ab
r
aham
Me
r
g
e branch release-2
0
16
commit
|
commitdiff
|
tree
2016-10-28
Mark Abr
a
ham
Bum
p
e
d v
e
rsion to
p
repare for next patc
h
release
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk
Abraham
Version
2
0
16
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk
Hess
D
LB can now turn off, when slower
commit
|
commitdiff
|
tree
2016-10-28
Sz
i
lárd Páll
GPU-related addit
i
ons to the install/user guide
commit
|
commitdiff
|
tree
2016-10-28
Berk
Hes
s
Fix DLB
t
imi
n
g with CUDA
and Ope
n
CL
commit
|
commitdiff
|
tree
2016-10-27
Sz
i
lá
r
d P
á
ll
M
ake -
c
l-fa
s
t-relaxed-math d
e
fa
u
l
t
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abraham
U
p
date
i
nstal
l
g
uide
commit
|
commitdiff
|
tree
2016-10-21
Mark
Abraha
m
U
p
date cpp
c
heck support t
o
1
.
76
.
1
commit
|
commitdiff
|
tree
2016-10-19
T
e
em
u
Murt
o
la
Serializa
t
i
o
n suppo
r
t
fo
r
KeyValueTr
e
e
commit
|
commitdiff
|
tree
2016-10-19
Ma
r
k
Abra
h
am
U
pg
r
ad
e
coverage
m
atrix
.
commit
|
commitdiff
|
tree
2016-10-18
Mark Abraham
Fix SIMD suggestion for VM
X
commit
|
commitdiff
|
tree
2016-10-17
E
r
ik Linda
h
l
New classes for
spline interpolation tabl
e
s
commit
|
commitdiff
|
tree
2016-10-16
T
e
emu Murto
l
a
Im
p
rov
e
d error handling for KeyValue
T
ree
o
pera
t
ions
commit
|
commitdiff
|
tree
2016-10-14
T
eemu Murtola
Use gmx_mtop_t in sel
e
c
t
i
ons, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Murtol
a
Add b
a
ck-mapping
t
o KeyValueTreeTransf
o
rm
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murt
o
la
Upd
a
te bundle
d
TNG
commit
|
commitdiff
|
tree
2016-10-12
Teemu
M
urtola
Use gmx_mtop_t in selections, part
1
commit
|
commitdiff
|
tree
2016-10-12
T
e
emu Murtola
Wrap sel
.
method evaluation parameters to
struct
commit
|
commitdiff
|
tree
2016-10-12
Berk He
s
s
Fixed prin
t
bug in
gmx wh
a
m
commit
|
commitdiff
|
tree
2016-10-11
Jam
e
s W
.
Barnett
f
i
x typo
commit
|
commitdiff
|
tree
2016-10-11
Teemu Mu
r
tola
Check at
o
m m
a
ss availability in selection
s
commit
|
commitdiff
|
tree
2016-10-10
M
a
rk Abraha
m
Merge
"
Merge br
a
nc
h
relea
s
e
-
2
0
1
6"
commit
|
commitdiff
|
tree
2016-10-09
M
ark A
b
raham
Me
r
ge branch relea
s
e-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark
Abraham
Add
script for Jenkin
s
regressiontest update job
commit
|
commitdiff
|
tree
2016-10-06
Carlo Camilloni
Always up
d
a
te mdato
m
s
when doing energy min
i
misation
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Merge branch release-5-1 into release-2
0
1
6
commit
|
commitdiff
|
tree
2016-10-03
Mark Abraham
Replace use of deprecated readdir_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
Fixed bug in gmx wham
for reading pullx
f
iles
.
commit
|
commitdiff
|
tree
2016-09-27
David van der Spoel
Fixed
scri
p
t xplor2gmx
.
pl to work with
G
MXDATA
commit
|
commitdiff
|
tree
2016-09-08
Mark Abraha
m
Merge br
a
nch release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk
Abraham
Bumpe
d
patch n
u
mber to prepare for
f
ut
u
r
e
5
.
1
.
5 release
commit
|
commitdiff
|
tree
2016-09-07
Mark Abr
a
ham
Version
5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Removed HI
S
1 fr
o
m
o
p
lsaa and charmm d
e
finitions
commit
|
commitdiff
|
tree
2016-09-07
Erik Lind
a
hl
Bump oldest cmak
e
, com
p
i
l
er and CUDA versions re
q
uired
commit
|
commitdiff
|
tree
2016-09-06
Mark Abraham
Work around
glibc
2
.
23 w
i
t
h
CUDA
commit
|
commitdiff
|
tree
2016-09-06
Berk
H
es
s
Conso
l
idate MD algo
r
ithm
atom setup
commit
|
commitdiff
|
tree
2016-09-02
B
e
rk H
e
ss
Fix Parrinello-Rahman with
n
stpco
u
ple>1
commit
|
commitdiff
|
tree
2016-08-30
Teem
u
Mu
r
t
o
la
Basic support for trans
f
orming KeyValueTrees
commit
|
commitdiff
|
tree
2016-08-30
Berk Hess
Ma
k
e vir
i
a
l
reproducibl
e
commit
|
commitdiff
|
tree
2016-08-18
Teemu
M
urtola
Che
c
k
f
or
u
n
used refdata values
commit
|
commitdiff
|
tree
2016-08-18
Teemu
M
u
rtol
a
G
e
n
e
ric structured ke
y
-va
l
u
e
t
r
ee
for
o
p
tion
s
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Support for
n
on-string option value assignment
commit
|
commitdiff
|
tree
2016-08-17
Teem
u
Murtola
Basic support for array-of-structs in options
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Generalize
and
s
i
m
pli
f
y op
t
ion value storage
commit
|
commitdiff
|
tree
2016-08-17
T
e
em
u
M
u
r
tola
Ge
n
era
l
ize option section internals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murt
o
la
Reimplement
s
u
bsections in Op
t
i
ons
commit
|
commitdiff
|
tree
next