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Work around memory leak in t_state
2016-10-15
Teemu
Mur
t
o
l
a
Work a
r
ound memo
r
y leak
in t
_
state
commit
|
commitdiff
|
tree
2016-10-15
T
e
emu Murtol
a
Fix most memory le
a
ks rece
n
tly int
r
oduce
d
commit
|
commitdiff
|
tree
2016-10-14
Dav
i
d
van der
Spoel
Fixes some memory
leaks associ
a
ted w
i
th testing applie
d
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Teem
u
Murtola
Suppor
t
concurrent t_topology and gmx_mtop_
t
use
commit
|
commitdiff
|
tree
2016-10-05
Teem
u
M
u
rtola
S
u
ppor
t
d
iffe
r
ent key matching in KeyValueTreeTran
s
form
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Merge "M
e
rge bran
c
h rele
a
se-5-1 into release-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Tee
m
u Murtola
Fix default nice level in mdr
u
n-only build
commit
|
commitdiff
|
tree
2016-09-16
B
e
rk Hess
Fixed
u
n
used variables in
d
o
mde
c
.
cpp
commit
|
commitdiff
|
tree
2016-09-07
T
eemu Murtola
Clean up CTest test
management
commit
|
commitdiff
|
tree
2016-08-05
Erik
L
i
nd
a
hl
Fix
p
roper relative tole
r
ance
c
he
c
ki
n
g in t
e
stutil
s
commit
|
commitdiff
|
tree
2016-08-04
Teemu Mu
r
tola
Fix/impr
o
ve d
o
c links
i
n
template/README
commit
|
commitdiff
|
tree
2016-08-01
Teemu Murtola
Fu
n
ction to split delimited strin
g
s
commit
|
commitdiff
|
tree
2016-07-14
Tee
m
u M
u
rtola
Us
e
newer gcc
f
or cover
a
ge
commit
|
commitdiff
|
tree
2016-07-01
Mark A
b
raham
Fix
u
se of _POSIX_T
H
READ*
commit
|
commitdiff
|
tree
2016-06-30
Te
e
mu Murt
o
la
E
xtract st
r
ing
p
ars
i
ng routin
e
s to utility
commit
|
commitdiff
|
tree
2016-06-28
Teem
u
Mur
t
ola
Spl
i
t up
compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Te
e
m
u
Murtola
Factory for cre
a
ting
t
_inputrec
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindah
l
C
h
eck number of item
s
read
i
n mdp s
t
atem
e
n
t
s
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
Use C+
+
replac
e
ment for m
d
_logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
Basic
C++ lo
g
g
ing interf
a
ce
commit
|
commitdiff
|
tree
2016-05-31
T
e
emu Murtola
Improv
e
make_ndx help text
commit
|
commitdiff
|
tree
2016-05-24
Teemu
M
u
rtola
Test
s
for single-
r
ank thread affinity
s
etting
commit
|
commitdiff
|
tree
2016-05-21
Tee
m
u Murt
o
l
a
Pass number
o
f lo
c
al thr
e
ads t
o
th
r
ead affinit
y
commit
|
commitdiff
|
tree
2016-05-21
T
e
e
m
u
Murto
l
a
Allow cr
e
a
t
ing mock Har
d
w
ar
e
Topology objects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
U
s
e
onl
y
Ha
r
dware
T
opology for thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Merge branch
release-2016
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu Murto
l
a
B
ump version numbers for
2
0
17 d
e
velop
m
e
n
t
commit
|
commitdiff
|
tree
2016-05-08
Teemu Mur
t
ola
Support for
O
p
e
n
CL
CI builds
commit
|
commitdiff
|
tree
2016-05-05
T
eemu Murto
l
a
M
erge br
a
nch release-5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Make
Sphinx
b
ui
l
d silent for ver
s
ion 1
.
3
+
commit
|
commitdiff
|
tree
2016-05-05
Szilárd
P
á
l
l
Remove CUDA host compiler consistency check
s
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fi
x
S
IMD detection on AMD A
V
X CPUs w/o f
m
a (master)
commit
|
commitdiff
|
tree
2016-05-05
E
r
ik
L
ind
a
hl
Avo
i
d alloca
t
ing heap memory f
o
r t
a
bula
t
e
d dist
r
i
b
u
tion
commit
|
commitdiff
|
tree
2016-05-03
Teemu M
u
rtola
Mark optional in
p
ut/output files
i
n gmx o
r
der
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u
Mur
t
ola
Merge
"Merge branch re
l
ease-5-1"
commit
|
commitdiff
|
tree
2016-04-26
Roland Schulz
F
i
x nu
m
ericall
y
un
s
t
a
b
l
e Gau
s
sia
n
test
commit
|
commitdiff
|
tree
2016-04-15
Roland
Sch
u
lz
Remove id
i
oms deprecat
e
d in
C++11
commit
|
commitdiff
|
tree
2016-03-31
Mark Abra
h
am
A
d
d test and
i
m
p
roved docs for cu
s
to
m
ch
e
ck
S
equence
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murtola
M
o
re supp
o
rt
for release wor
k
flow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murto
l
a
Igno
r
e empty
GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Szilárd Páll
F
i
x
ed
OpenC
L
e/fshift c
l
ea
r
ke
r
n
e
l first invocation
commit
|
commitdiff
|
tree
2016-03-14
Tee
m
u Murt
o
la
A
d
d tes
t
s f
o
r
empty str
i
ngs
i
n refdata
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtol
a
Su
p
port r
e
placi
n
g solv
e
nt in insert-molecules
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u M
u
rtola
Mo
v
e fl
a
gs out of t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u
M
u
r
tola
Rem
o
v
e historica
l
t
i
mes from t_
t
rx
f
r
a
me
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Mu
r
tola
S
up
p
ort trajecto
r
y analysis
w
i
th a
n
y a
t
o
m subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support frames with atom subsets in selections
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
D
o not war
n
about missing
O
penMP with GMX_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtola
Report
used de
f
ines in check
-
source
commit
|
commitdiff
|
tree
2015-12-17
B
e
rk Hes
s
Removed topology pointers
fro
m
D
D
stru
c
t
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install basever
s
ion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mur
t
ola
Move if
u
nc
.
* t
o
topology/
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split txtd
u
m
p
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-03
Tee
m
u
Murtola
M
o
ve filenm
.
* to
commandl
i
ne
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murto
l
a
R
e
m
ove t
o
polo
g
y -> mdty
p
es depe
n
d
ency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Re
m
ove obsolete referenc
e
s
t
o legacyhea
d
ers/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Merge remaining
l
egac
y
headers/types/ to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Move ifunc
.
h
to g
m
xl
i
b
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
u
rt
o
la
Move force_flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Murtola
libgromac
s
CMake source file management cleanu
p
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
o
la
Move
har
d
ware info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-22
Teemu Murtola
Rem
o
ve
c
orrelati
o
nfunctions
-
> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-21
Teemu
Murtola
Use
v
.
data() i
n
st
e
ad o
f
&v[0] for C i
n
terop
commit
|
commitdiff
|
tree
2015-11-15
Mar
k
Abrah
a
m
Move re
s
ponsibil
i
ty for FF
T
descri
p
tion string
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraham
Mo
v
ed all cool stuff to its
ow
n
fi
l
e
commit
|
commitdiff
|
tree
2015-11-13
T
e
em
u
Murtola
Mo
v
e gm
x
_d
e
tect_h
a
rdwa
r
e
.
h to g
m
xlib/
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murto
l
a
Su
p
p
o
rt ins
p
ecting exp
e
cted error messages
i
n tests
commit
|
commitdiff
|
tree
2015-11-07
Teem
u
Mur
t
ola
Remove misc
.
copyri
t
e
.
h
f
unctions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murto
l
a
Move gm
x
_omp_n
t
hread
s
.
h and gmx_thread
_
affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtol
a
Move ns
.
h
a
n
d
n
s
grid
.
h
to
m
dlib/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Move DD
hashing to domdec mo
d
u
l
e
commit
|
commitdiff
|
tree
2015-11-03
Berk H
e
s
s
Removed nbnxn
kernel blendv optimization
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
u
rt
o
la
Remov
e
remaining scoped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teem
u
Mu
r
tola
Remove mor
e
scop
e
d_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
Teemu Mu
r
tola
A
dditional
checks
f
or selectio
n
i
n
p
u
t
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Remov
e
some boost:
:
s
c
oped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
Teemu
M
urto
l
a
Change some s
h
ared_ptr
s
back
t
o
un
i
que
_
ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu
M
u
rtola
Make
b
ash c
o
mpletion
s
work with bash
--po
s
ix
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
Silence
P
ython detection
on
CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
Me
r
ge branch relea
s
e
-5-1 into ma
s
ter
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
t
o
l
a
Minor cleanup in gmx
inser
t
-
molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use AtomsBuilder in gm
x
inse
r
t-mol
e
cules
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
Murt
o
la
Use mo
r
e std:
:
vecto
r
for solvat
e
/ins
e
rt-molec
u
les
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Murtol
a
Use std::vector for ma
k
eEx
c
lusionDista
n
c
es()
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
Remo
v
e
S
electionOpti
o
n
Beha
v
ior::useD
e
faultGro
u
ps
commit
|
commitdiff
|
tree
2015-10-02
David van d
e
r Spoel
Remo
v
e
d output_env_t, now us
i
ng
g
m
x_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teem
u
M
u
rtola
Move mdoutf and tr
a
jectory_writin
g
to mdlib
commit
|
commitdiff
|
tree
2015-09-27
David van der Spoe
l
Removed types/fo
r
cerec
.
h from t
y
p
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
urt
o
la
More
legacyh
e
ade
r
s to gm
x
lib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murto
l
a
Move some
h
eaders from legacyhea
d
ers to mdlib
/
gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu M
u
r
tola
Remove types/s
h
e
llfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Murtola
C
onv
e
rt cal
c
_verletbu
f
.
c to C++
commit
|
commitdiff
|
tree
2015-09-18
T
e
emu Mu
r
tola
Remove unused macros
.
h includes (fix bui
l
d)
commit
|
commitdiff
|
tree
2015-09-09
Rossen A
p
ostolov
Conve
r
t
e
d topology to C++
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
Barnett
Valida
t
e strings converted to nu
m
b
e
r
s
i
n mdp file
s
commit
|
commitdiff
|
tree
2015-07-25
Teemu
M
u
rtola
R
emove Options:
:
isSe
t
()
commit
|
commitdiff
|
tree
2015-07-25
T
eemu Murtola
Add
b
asic
g
r
o
uping
to Options
commit
|
commitdiff
|
tree
2015-07-23
Tee
m
u
Murto
l
a
Sp
l
it es
p
resso I/O
r
o
u
tines fr
o
m
confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Tee
m
u M
u
rtola
S
p
l
i
t g
r
o I/O routines from
c
onfio
.
c
pp
commit
|
commitdiff
|
tree
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