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Removed unnecessary static declarations for command-line parsing
2017-01-06
Mark Abraham
Docu
m
ent ISerial
i
zer class
commit
|
commitdiff
|
tree
2017-01-05
Roland Sch
u
lz
Fix
un
i
t
ial
i
z
e
d memor
y
a
ccess
commit
|
commitdiff
|
tree
2017-01-04
M
a
rk Ab
r
aham
Stop tryin
g
to use objdump
-
-reloc on Mac
commit
|
commitdiff
|
tree
2017-01-04
M
ar
k
A
b
raham
Fi
x
d
o
c
umentati
o
n of
O
ptionsVisitor
commit
|
commitdiff
|
tree
2017-01-03
Mark Abraham
Merge branch release-5-1
into rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-12-20
M
a
rk Abr
a
ham
Correcte
d
documentation abou
t
e
i
ge
n
valu
e
han
d
ling
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Sanitize some include head
e
rs
commit
|
commitdiff
|
tree
2016-12-20
Mark Abraham
Me
r
ge
b
ra
n
ch releas
e
-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu
Murtola
Build
s
cript
s
for improved
releas
e
workf
l
o
w
commit
|
commitdiff
|
tree
2016-12-09
Mar
k
Abraham
Remove nx
f
rame fr
o
m t_trxs
t
atus
commit
|
commitdiff
|
tree
2016-12-09
Szilárd
P
áll
Turn off hwl
o
c su
p
port when static
lib found
commit
|
commitdiff
|
tree
2016-12-08
Be
r
k H
e
ss
Made mdrun -p
f
o
r
ce terminate
with non-finite forces
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
F
i
x poss
i
ble me
m
ory
e
rror wi
t
h
long
s
e
lections
commit
|
commitdiff
|
tree
2016-12-08
Mark Abraham
C
o
ns
o
lidate fi
l
e
s supporting TNG file I/O
commit
|
commitdiff
|
tree
2016-12-07
Mark Abr
a
ham
Merge
br
a
nch release-2016
commit
|
commitdiff
|
tree
2016-12-07
Dav
i
d van de
r
S
p
oel
Couple of new quotes
commit
|
commitdiff
|
tree
2016-12-07
Teemu
M
ur
t
o
l
a
Fix use of position variabl
e
s with plus/merge
commit
|
commitdiff
|
tree
2016-12-07
Mark Abraham
Fix memory h
a
ndlin
g
in gmx dum
p
of TNG
fi
l
es
commit
|
commitdiff
|
tree
2016-12-05
M
a
rk
A
braham
Remove un
d
ue narrowing of
i
n
teger in TNG readin
g
commit
|
commitdiff
|
tree
2016-12-01
Mark Abraham
F
ix
minor
tr
j
c
onv b
u
g
commit
|
commitdiff
|
tree
2016-11-24
Berk
H
ess
C
hange
s
p
li
n
e moduli cal
c
ulat
i
on to double
commit
|
commitdiff
|
tree
2016-11-16
C
a
rsten Ku
t
zner
I
ncreased t
h
e
default reset step
t
o 1500
in gmx t
u
ne_pme
commit
|
commitdiff
|
tree
2016-11-16
M
a
r
k
Abr
a
ham
Remove
uni
m
plemented
gmx trjcat -vel
commit
|
commitdiff
|
tree
2016-11-08
Dan Horák
F
ix x86
c
onditional
commit
|
commitdiff
|
tree
2016-11-01
Aleksei I
u
p
inov
Remove imatrix type and related unused/erroneous c
o
de
commit
|
commitdiff
|
tree
2016-10-31
Mark Abraha
m
Merge
branch r
e
l
e
ase-
2
0
16
commit
|
commitdiff
|
tree
2016-10-31
M
a
r
k
Abr
a
ham
Merge b
r
anch release-2016
commit
|
commitdiff
|
tree
2016-10-28
M
a
rk Abraham
B
u
mped versi
o
n to pr
e
pare for next
p
a
t
c
h
release
commit
|
commitdiff
|
tree
2016-10-28
Mark Abraham
Ve
r
sion 2016
.
1
commit
|
commitdiff
|
tree
2016-10-28
Berk Hess
DLB can
n
ow tur
n
off,
w
h
en slower
commit
|
commitdiff
|
tree
2016-10-28
Szilárd Páll
G
P
U-related additions to the install/user guide
commit
|
commitdiff
|
tree
2016-10-28
Ber
k
Hess
Fi
x
DLB timing with CUDA and OpenCL
commit
|
commitdiff
|
tree
2016-10-27
Sz
i
lárd Páll
Make -cl
-
fast-r
e
laxed-math defaul
t
commit
|
commitdiff
|
tree
2016-10-21
M
a
rk Abraham
U
pdate
i
nsta
l
l guide
commit
|
commitdiff
|
tree
2016-10-21
Mark Abraham
Update cppcheck support to 1
.
7
6
.
1
commit
|
commitdiff
|
tree
2016-10-19
Teemu Mur
t
ola
Serializat
i
on support fo
r
K
e
y
V
alueTree
commit
|
commitdiff
|
tree
2016-10-19
Mark Abraham
Upgr
a
de cove
r
age ma
t
rix
.
commit
|
commitdiff
|
tree
2016-10-18
M
a
rk Abr
a
ham
F
i
x SIMD
s
ug
g
est
i
o
n
for VMX
commit
|
commitdiff
|
tree
2016-10-17
Erik Lindahl
New classes f
o
r spline interpo
l
at
i
on tables
commit
|
commitdiff
|
tree
2016-10-16
Teemu
M
urt
o
la
Improved e
r
ror
h
andling for KeyValu
e
Tree
o
peration
s
commit
|
commitdiff
|
tree
2016-10-14
Tee
m
u
Murtola
Us
e
gmx_mtop_t i
n
s
elections
,
p
a
r
t
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu M
u
rtola
Add back-mapp
i
ng to Ke
y
ValueTreeTran
s
form
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtol
a
U
p
date bu
n
dled TNG
commit
|
commitdiff
|
tree
2016-10-12
Te
e
mu Murtola
Use gmx_mto
p
_t in selections, part 1
commit
|
commitdiff
|
tree
2016-10-12
Teemu Mu
r
tola
W
r
ap sel
.
me
t
hod evaluation parameter
s
to struct
commit
|
commitdiff
|
tree
2016-10-12
B
e
rk Hess
Fixed print bu
g
i
n
gmx wham
commit
|
commitdiff
|
tree
2016-10-11
James W
.
Barnett
fix typo
commit
|
commitdiff
|
tree
2016-10-11
T
eemu Murtola
Check atom mass
a
vailability in
selections
commit
|
commitdiff
|
tree
2016-10-10
Mark Abrah
a
m
Merge "Merge branch release-201
6
"
commit
|
commitdiff
|
tree
2016-10-09
Mark
Abraham
Mer
g
e branch release-2016
commit
|
commitdiff
|
tree
2016-10-07
Mark Abr
a
ham
A
dd script for Jenkins r
e
gressio
n
tes
t
upda
t
e
job
commit
|
commitdiff
|
tree
2016-10-06
C
arlo Camilloni
Always
u
pd
a
te mdatoms when doing ener
g
y minim
i
satio
n
commit
|
commitdiff
|
tree
2016-10-03
Ma
r
k Ab
r
a
h
am
Merg
e
branch relea
s
e-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-10-03
Mark
A
braham
Replace
u
se of deprecat
e
d re
a
ddir_r
commit
|
commitdiff
|
tree
2016-09-28
Jochen Hub
F
i
x
ed bu
g
in
g
mx wham fo
r
reading p
u
l
l
x files
.
commit
|
commitdiff
|
tree
2016-09-27
D
av
i
d van de
r
Spoel
Fixed script xplor2gmx
.
pl
t
o w
o
rk with GMXDAT
A
commit
|
commitdiff
|
tree
2016-09-08
Mar
k
Abr
a
h
a
m
Merge branch r
e
l
ea
s
e-5-1 into release-2
0
1
6
commit
|
commitdiff
|
tree
2016-09-08
M
a
rk Abraham
Bu
m
ped patch
n
umb
e
r to prepare for futu
r
e
5
.
1
.
5
r
e
lease
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Version 5
.
1
.
4
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
R
emo
v
ed HIS1 from oplsaa and charmm defi
n
itio
n
s
commit
|
commitdiff
|
tree
2016-09-07
Eri
k
Lindahl
Bump oldest cmake, compiler and C
U
DA vers
i
ons
r
eq
u
ired
commit
|
commitdiff
|
tree
2016-09-06
Mark Abr
a
ham
Work around glibc 2
.
2
3 with CUDA
commit
|
commitdiff
|
tree
2016-09-06
Berk Hess
Con
s
olidate MD a
l
gorith
m
atom setup
commit
|
commitdiff
|
tree
2016-09-02
Berk Hess
Fix Parrinel
l
o
-
Rahman with n
s
tpcouple>1
commit
|
commitdiff
|
tree
2016-08-30
Teemu Murtol
a
B
a
s
i
c support for t
r
ansformin
g
KeyValu
e
Trees
commit
|
commitdiff
|
tree
2016-08-30
Berk He
s
s
Make v
i
rial re
p
roducibl
e
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu Murtola
C
h
eck
f
or un
u
sed refda
t
a values
commit
|
commitdiff
|
tree
2016-08-18
Teemu M
u
rtola
Gener
i
c structured key-value t
r
e
e
for opt
i
ons
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murt
o
la
Sup
p
o
r
t for non-s
t
ri
n
g
o
ption
v
a
lue as
s
ignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mur
t
o
la
Ba
s
ic
support for a
r
ray-
o
f
-
st
r
ucts in o
p
t
i
ons
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtol
a
G
ene
r
ali
z
e and s
i
m
p
li
f
y option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu M
u
r
t
ola
Generalize o
p
ti
o
n
section in
t
ernals
commit
|
commitdiff
|
tree
2016-08-17
Teemu
Murto
l
a
Reimplement subsections in Options
commit
|
commitdiff
|
tree
2016-08-15
Mark Abraham
M
e
rge branch release-20
1
6
commit
|
commitdiff
|
tree
2016-08-15
Mark Abra
h
am
Fixes for BG/Q pl
a
t
f
orm
files a
n
d
in
s
tall guide
commit
|
commitdiff
|
tree
2016-08-15
B
e
rk Hess
Reduce FE pair-list memory usage
commit
|
commitdiff
|
tree
2016-08-12
Mark Abraham
Bump number
t
o
pr
e
par
e
for firs
t
patch r
e
lease
commit
|
commitdiff
|
tree
2016-08-04
Mark
A
braham
Vers
i
on
2
0
16
commit
|
commitdiff
|
tree
2016-08-03
David van der Spoel
T
h
ree
n
ew quote
s
.
commit
|
commitdiff
|
tree
2016-08-03
V
e
dran Miletić
U
s
e only
l
e
g
al
characters in
Op
e
n
CL ca
c
he file
n
ame
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraham
Impr
o
v
e handl
i
n
g of gmo
c
k a
n
d gcc6
commit
|
commitdiff
|
tree
2016-07-29
Mark Abraha
m
Merge branch release-5-1 into rel
e
as
e
-2
0
16
commit
|
commitdiff
|
tree
2016-07-29
D
avid van der Spo
e
l
Fixes in
c
orrect charg
e
s
in OPLS/AA-L for HISD an
d
HIS
E
commit
|
commitdiff
|
tree
2016-07-28
Mark
Abra
h
am
Add too
l
c
h
ain flags for SSE2 compilat
i
on
commit
|
commitdiff
|
tree
2016-07-21
Ma
r
k Abraham
Bumped patch
n
umb
e
r to prepare f
o
r future 5
.
1
.
4 release
commit
|
commitdiff
|
tree
2016-07-14
Mark Abraham
F
i
x
i
ss
u
e
s wi
t
h using i
n
t fo
r
n
u
mbe
r
of step
s
commit
|
commitdiff
|
tree
2016-07-13
Mark Abr
a
h
am
Ver
s
ion 5
.
1
.
3
commit
|
commitdiff
|
tree
2016-07-12
M
ark Ab
r
aham
Merge bran
c
h re
l
ease-2016
commit
|
commitdiff
|
tree
2016-07-12
Mark Abraham
F
ix
t
rr magic nu
m
ber
reading
commit
|
commitdiff
|
tree
2016-07-11
Mark
A
braham
Fi
x
gmx mdrun -me
m
bed -n
t
mpi -1
commit
|
commitdiff
|
tree
2016-07-11
Erik Lindahl
F
i
x
membed with part
i
al
r
ev
e
rt
of 29943
f
commit
|
commitdiff
|
tree
2016-07-11
Michael Shirts
Fix fo
r
inc
o
rrectly se
t
t
ing expanded
ensemb
l
e when
.
.
.
commit
|
commitdiff
|
tree
2016-07-11
M
a
rk Abra
h
am
Fix regressiontest downlo
a
d
md5sum
commit
|
commitdiff
|
tree
2016-07-09
Mark Abraham
First 2016
r
elease
candi
d
ate
commit
|
commitdiff
|
tree
2016-07-09
Erik
L
i
ndahl
Hardware detect
i
o
n
clean-up and pre/pos
t
-processing
commit
|
commitdiff
|
tree
2016-07-08
Joche
n
Hu
b
Updated g_
w
ham for the new
pull setup
commit
|
commitdiff
|
tree
2016-07-08
Mark Abraham
M
e
r
g
e branch release-5-1 into rele
a
se-2016
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
I
ntroduce fatal
e
rror for too fe
w
frames
i
n gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k Abraham
Simplify SIMD compiler flag
construction
commit
|
commitdiff
|
tree
2016-07-08
Erik
L
indahl
Add detecti
o
n for A
R
M
v
7
cycle
co
u
nt
e
r support
commit
|
commitdiff
|
tree
next