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Remove state duplication in serial runs
2016-09-12
Tee
m
u Murt
o
la
Fix
va
r
ious memo
r
y
leaks
commit
|
commitdiff
|
tree
2016-09-07
Tee
m
u Mur
t
ola
C
le
a
n up CTest te
s
t
m
a
n
a
gement
commit
|
commitdiff
|
tree
2016-08-30
Te
e
mu Murt
o
la
Basic suppor
t
fo
r
transf
o
rm
i
ng Ke
y
Value
T
rees
commit
|
commitdiff
|
tree
2016-08-27
Tee
m
u Murtola
Sup
p
or
t
KeyV
a
lueTree objects in
r
e
f
data
commit
|
commitdiff
|
tree
2016-08-18
Teem
u
Mur
t
ola
Che
c
k for unuse
d
refd
a
ta
va
l
ues
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Generic structured key-value tree for op
t
ion
s
commit
|
commitdiff
|
tree
2016-08-18
Te
e
mu Murtola
Sup
p
ort for n
o
n-str
i
ng
o
p
t
ion value a
s
signment
commit
|
commitdiff
|
tree
2016-08-17
Teemu
M
urtola
Basic support for ar
r
ay-of-structs in
options
commit
|
commitdiff
|
tree
2016-08-17
T
e
emu Murtol
a
Generalize
and simpl
i
f
y
option
v
alue
s
t
o
r
age
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Gener
a
lize option se
c
tion internals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtol
a
Re
i
mpleme
n
t sub
s
ections
i
n
Opt
i
ons
commit
|
commitdiff
|
tree
2016-08-04
Teemu Murtola
Fix/imp
r
ove doc link
s
in templat
e
/README
commit
|
commitdiff
|
tree
2016-08-01
T
e
e
mu Murtola
F
u
n
ction to spl
i
t delimited strings
commit
|
commitdiff
|
tree
2016-07-14
T
eemu M
u
rtola
Use
ne
w
er
g
cc
f
or coverage
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Ch
a
nge han
d
lin
g
for missing releng docs
commit
|
commitdiff
|
tree
2016-06-30
T
eemu Mu
r
tola
Extr
a
c
t
string parsin
g
routines to u
t
i
l
ity
commit
|
commitdiff
|
tree
2016-06-28
Teemu M
u
rtola
Split
u
p c
o
mpare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
F
a
ctory
for creating
t_inputre
c
commit
|
commitdiff
|
tree
2016-06-01
T
e
e
mu Murtol
a
Use
C+
+
replacement for md_logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
B
a
sic C++ logging inter
f
ace
commit
|
commitdiff
|
tree
2016-05-31
Teemu Murtol
a
I
mprove make_n
d
x help
t
ext
commit
|
commitdiff
|
tree
2016-05-25
T
eem
u
Murtola
Suppor
t
for
r
eal MPI unit t
e
sts
commit
|
commitdiff
|
tree
2016-05-24
Te
e
mu Murtola
Test
s
f
o
r
single
-
rank
thread aff
i
ni
t
y setting
commit
|
commitdiff
|
tree
2016-05-21
Teemu
Murtola
Pass numbe
r
of local thre
a
ds to thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Allow
creat
i
n
g mock
HardwareTopology objects
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Murtola
Use
o
nly H
a
rdwareTopology for thre
a
d
a
ffinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rt
o
l
a
Me
r
g
e bran
c
h
r
elease
-
2016
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu Murtola
B
ump
ve
r
sion numbers for 201
7
development
commit
|
commitdiff
|
tree
2016-05-17
Teemu
M
urtola
Fix s
o
me t
h
read affinity cases
commit
|
commitdiff
|
tree
2016-05-10
Teemu Mu
r
tola
Addi
t
i
o
nal Jenkins do
c
umen
t
ation
commit
|
commitdiff
|
tree
2016-05-10
Teem
u
Murtola
Inc
l
ude re
l
eng documen
t
ation
to developer guid
e
commit
|
commitdiff
|
tree
2016-05-08
T
e
em
u
Murto
l
a
Support
for O
p
e
n
C
L CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Merge
branch release
-
5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu
M
u
rtola
Make Sphinx
b
uild silent for ver
s
io
n
1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu
M
urtola
Ma
r
k optional input/o
u
tput files in gmx order
commit
|
commitdiff
|
tree
2016-04-28
Teem
u
Murtol
a
Use HardwareTo
p
ology
t
o
s
et
n
t
hre
a
ds_hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Teemu
Murtola
Remove
gmx_hw_info_t
:
:nc
o
re
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
rtola
Improve rele
a
se workf
l
ow test
i
ng
commit
|
commitdiff
|
tree
2016-04-27
T
eemu
M
urtola
D
i
sable multiple ranks for non-M
P
I unit tests
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
rtola
Fix iss
u
es with failing
t
hread affinity sett
i
ng
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Murtola
Merge "Merge br
a
nch release
-
5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu Murtola
M
ake thre
a
d affinity failu
r
es a
l
ways e
n
d up in
log
commit
|
commitdiff
|
tree
2016-03-30
Teemu M
u
rtola
Make includesorter
.
py wo
r
k with D
o
xy
g
en
1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Fix
error r
e
port
i
ng for
do
c
u
men
t
a
t
ion
b
uild
commit
|
commitdiff
|
tree
2016-03-28
Teem
u
M
u
rtol
a
M
o
re support for relea
s
e workflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murtola
I
g
nore emp
t
y GMXL
I
B
commit
|
commitdiff
|
tree
2016-03-14
Teemu Mur
t
ola
Add
tes
t
s for empty
s
t
rings in refdata
commit
|
commitdiff
|
tree
2016-03-13
Te
e
mu Murtola
Suppo
r
t replacing s
o
lvent
i
n
insert-molecu
l
es
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murtola
Ha
n
dle pdbi
n
fo in AtomsBuilder
commit
|
commitdiff
|
tree
2016-01-28
Teemu Mur
t
ol
a
Update bui
l
d scripts to rel
e
ng c
h
anges
commit
|
commitdiff
|
tree
2016-01-24
Teem
u
Murtola
Docu
m
ent limitatio
n
s on 32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu Murtola
Make G
M
X_MPI
a
lway
s
defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teem
u
Murtola
M
o
ve
f
lags o
u
t of
t
_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remov
e
hi
s
torical times from t_trxf
r
ame
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murt
o
la
Support pas
s
ing tarball MD5
fo
r
w
e
bpage build
commit
|
commitdiff
|
tree
2016-01-12
Teemu
Murtola
Remove vmdplugin
from t_trxf
r
ame
commit
|
commitdiff
|
tree
2016-01-11
Teem
u
Murtola
Convert
m
ore config
.
h
defines
t
o
0/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
u
pport
trajectory ana
l
ysis
w
ith any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
u
pp
o
rt fram
e
s with atom subs
e
ts
in selec
t
ion
s
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support arb
i
trary subset trajectories in
p
oscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ola
Make file names in fatal error me
s
sages
m
ore robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu
Mur
t
o
la
D
o no
t
warn a
b
out
missing Op
e
nMP wi
t
h GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murtola
More conf
i
g
.
h macros
to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
Co
n
vert so
m
e co
n
fig
.
h macros t
o
use
0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu
Murtola
Upd
a
te
pa
c
k
aging build
commit
|
commitdiff
|
tree
2015-12-31
Te
e
mu Murtola
Re
p
ort used defines in
check-so
u
rce
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Packaging build scri
p
t for web site
commit
|
commitdiff
|
tree
2015-12-29
Teem
u
Mu
r
tola
Reduce
i
nputrec
.
h
d
ependencies
commit
|
commitdiff
|
tree
2015-12-27
T
e
emu Murtol
a
Im
p
rove
text wri
t
i
n
g
in help ou
t
put
commit
|
commitdiff
|
tree
2015-12-27
Teemu
M
urtola
S
ource packaging wi
t
h ne
w
releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu
M
ur
t
ola
Further vec
.
h cl
e
anup
commit
|
commitdiff
|
tree
2015-12-26
T
e
e
mu
M
urtola
Cl
e
an up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
T
e
e
mu Mur
t
o
la
Add
functio
n
a
l
ity to
T
e
xt
W
riter
commit
|
commitdiff
|
tree
2015-12-20
T
eemu Murtola
Fix most warni
n
gs
w
ith Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murto
l
a
Upd
a
te versi
o
ni
n
g for new s
c
heme
commit
|
commitdiff
|
tree
2015-12-16
Teemu Murtola
Move cal
c
grid
.
* to f
f
t/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move main
.
*, splitter
.
*, gmx_omp_n
t
hreads
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tola
Move readinp
.
*
a
nd
w
arninp
.
* to
f
ilei
o
/
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u Murt
o
la
Move ha
r
dware de
t
ect
i
on to h
a
rdw
a
r
e/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu
Mu
r
tola
M
o
v
e
some mdrun
c
ode out of gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
Mu
r
tola
Move gp
u
_ut
i
ls et
c
.
ou
t
of g
m
xlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Inst
a
ll
basevers
i
on
.
h
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u Murtola
Creat
e
se
p
arate
m
odule
f
o
r tra
j
ectory data
commit
|
commitdiff
|
tree
2015-12-12
T
eemu
M
urtola
M
o
ve di
s
re
.
* and
orires
.
* to listed-force
s
/
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u
Murtola
Mo
v
e
ifunc
.
* to t
o
pology
/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move put_atoms_in
_
box_omp() to sim
_
u
t
il
.
*
commit
|
commitdiff
|
tree
2015-12-12
T
eemu
M
u
rt
o
la
Re
m
ove t
o
polo
g
y
-
> f
i
leio d
e
pen
d
en
c
y
commit
|
commitdiff
|
tree
2015-12-11
Teem
u
M
u
r
t
ol
a
Merge "Me
r
ge branch
'
origin/releas
e
-5-
1
'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
S
pl
i
t
txtdump
.
*,
part
2
commit
|
commitdiff
|
tree
2015-12-09
Teemu Mur
t
ola
Split txtdump
.
*, pa
r
t 1
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move strdb
.
*
t
o utility/
commit
|
commitdiff
|
tree
2015-12-03
Te
e
mu
M
urtol
a
M
o
v
e fil
e
nm
.
* to
commandline
commit
|
commitdiff
|
tree
2015-12-02
Teemu M
u
rtola
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Mur
t
ola
Remo
v
e topology -> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
ur
t
ola
R
e
move obsolete references to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
M
urtola
Me
r
ge r
e
maining legacy
h
ead
e
rs/types/ to mdt
y
pe
s
/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u
Murtola
Move
i
func
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
l
a
M
o
ve
fo
r
ce_flag
s
.
h to
md
l
i
b
/
commit
|
commitdiff
|
tree
2015-11-30
T
e
e
m
u Murtola
libgromacs CMake source fi
l
e management clean
u
p
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu
Murto
l
a
Move hardw
a
re in
f
o str
u
cts to
h
a
rdwa
r
e/
commit
|
commitdiff
|
tree
next