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Fixed bug in gmx disres indexing arrays.
2017-07-19
T
e
e
m
u
Murtola
Pr
u
n
e
u
n
ne
c
essary cells in analysi
s
nbsearch
commit
|
commitdiff
|
tree
2017-07-17
Te
e
mu Murtola
F
ix
h
w
loc detection
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murto
l
a
Sup
p
ort scop
e
d ke
y
-value tree transfo
r
m rules
commit
|
commitdiff
|
tree
2017-07-06
Teemu Murtola
Det
e
ct unknown mdp options in
g
mx d
u
mp/check
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murto
l
a
Fi
x
bo
o
lean
serializa
t
ion
commit
|
commitdiff
|
tree
2017-06-30
Teem
u
Murtola
Extend
key-val
u
e
t
ree c
o
mparison a
n
d te
s
ts
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
G
ene
r
alize
IFo
r
ce
P
rovi
d
er
commit
|
commitdiff
|
tree
2017-06-28
Teemu Mu
r
tola
E
xt
e
nd key-value
t
ree seriali
z
a
tion and tests
commit
|
commitdiff
|
tree
2017-06-27
T
eemu Murt
o
la
Do not use
conf
-
ma
n
.
py for non-manpage d
o
c buil
d
s
commit
|
commitdiff
|
tree
2017-05-29
Teemu M
u
rtola
A
void some
incor
r
ect
be
h
avior with gmx s
o
lvat
e
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Remove
p
bcutil <-> mdtypes cyclic d
e
pe
n
dency
commit
|
commitdiff
|
tree
2017-05-11
Teemu Murtola
Gene
r
a
li
z
e command-line
t
est o
u
t
p
ut f
i
le c
h
ecking
commit
|
commitdiff
|
tree
2017-04-17
Tee
m
u
M
u
r
tola
Consistent
a
pproa
c
h
f
or wh
o
le-pr
o
gram
t
est
s
commit
|
commitdiff
|
tree
2017-04-11
T
e
emu Murt
o
la
Improve key-value tree gmx dump support
commit
|
commitdiff
|
tree
2017-04-06
Teemu M
u
r
to
l
a
Fix m
e
mory access issues in gmx
solvate
commit
|
commitdiff
|
tree
2017-04-06
Teemu Murtola
Consistent naming for gmxana tests
commit
|
commitdiff
|
tree
2017-04-04
Teem
u
Murtola
Utility functions for formatting str
i
n
g values
commit
|
commitdiff
|
tree
2017-03-13
Teemu
Murtola
Improve o
p
t
i
on s
u
pport & tests for
k
ey-value trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu Mu
r
tola
Remove manu
a
l a
l
ignm
e
nt
f
rom
I
nMemorySerializer
commit
|
commitdiff
|
tree
2017-03-12
Tee
m
u Mur
t
ola
C
onsistent TextWriter trailing white
s
pace handling
commit
|
commitdiff
|
tree
2017-03-11
T
eem
u
Mur
t
ol
a
Upd
a
te cop
y
right year for gmx -versio
n
commit
|
commitdiff
|
tree
2017-03-04
Te
e
mu
Murtola
R
e
move
M
DMod
u
les use fr
o
m
m
d
l
i
b
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Split
m
d
modu
l
e
f
a
cets
to d
i
fferent i
n
terfaces
commit
|
commitdiff
|
tree
2017-02-28
Teem
u
M
urto
l
a
More documentation
for k
e
y-v
a
lue trees
commit
|
commitdiff
|
tree
2017-02-27
Teemu Murtola
Decouple t_inputr
e
c from
M
DMod
u
les
commit
|
commitdiff
|
tree
2017-02-27
Teemu Murto
l
a
Remo
v
e modu
l
e
ref
e
re
n
ces from
t
_input
r
ec
commit
|
commitdiff
|
tree
2017-02-10
T
e
e
m
u Murtola
Check l
o
g output in th
r
e
a
d affinity
test
s
commit
|
commitdiff
|
tree
2017-02-09
Teemu
Murtola
Multi
-
ra
n
k thread aff
i
nity test
s
commit
|
commitdiff
|
tree
2017-02-09
Teemu
Murt
o
l
a
Document key-
v
alue tree transforms and improve checks
commit
|
commitdiff
|
tree
2017-02-09
Teemu Mur
t
o
la
O
v
ervi
e
w
documentation f
o
r new mdp
input scheme
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic KeyValueTr
e
e broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
eneric gmx check implementation wi
t
h KeyValueTr
e
e
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu M
u
rtola
Generic gmx du
m
p
implement
a
t
i
on
f
or Key
V
alueTree
commit
|
commitdiff
|
tree
2017-02-08
T
ee
m
u
M
urtola
Generic tpr handling for electric field
commit
|
commitdiff
|
tree
2016-12-12
Teemu Mur
t
ola
Merge bra
n
ch
rele
a
se-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Minor CMake cleanup & mo
d
ernization
commit
|
commitdiff
|
tree
2016-12-10
Tee
m
u Murtola
Build
s
c
r
i
pts fo
r
improved release workfl
o
w
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
F
ix and clean up
ha
n
dling of some linking
commit
|
commitdiff
|
tree
2016-12-08
Teem
u
Murtola
Fi
x
possible memory er
r
or with long sel
e
ctions
commit
|
commitdiff
|
tree
2016-12-07
Teemu
Mu
r
tola
F
i
x us
e
of position variable
s
w
i
th plu
s
/me
r
ge
commit
|
commitdiff
|
tree
2016-11-29
Teemu Murtola
A
d
ditio
n
al
s
electi
o
n hel
p
commit
|
commitdiff
|
tree
2016-11-06
Teemu Murtola
A
d
d selection-e
n
abled gmx traj
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Suppo
r
t
n
ormaliz
i
ng v
a
lues in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murt
o
la
Elect
r
ic field mdp parsing using options
commit
|
commitdiff
|
tree
2016-10-24
Tee
m
u
Mu
r
tola
S
u
pport for default
v
alues from Op
t
ions
to KeyValueTree
commit
|
commitdiff
|
tree
2016-10-21
Te
e
mu Murtola
Clean up optio
n
(default) value
a
cc
e
s
s
commit
|
commitdiff
|
tree
2016-10-19
Teemu
Murtol
a
Serializa
t
ion sup
p
ort for
KeyValu
e
Tr
e
e
commit
|
commitdiff
|
tree
2016-10-17
Tee
m
u Murtola
Suppo
r
t op
t
ion ass
i
gnment from different preci
s
ion
commit
|
commitdiff
|
tree
2016-10-17
T
e
emu M
u
rtola
Add
s
uppo
r
t for reading values
from re
f
data
commit
|
commitdiff
|
tree
2016-10-16
Teemu Mur
t
ola
I
mproved error handling for
Key
V
alueTree op
e
r
ations
commit
|
commitdiff
|
tree
2016-10-15
T
e
emu Murt
o
la
Improved address s
a
nitizer supp
o
rt
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
W
o
rk arou
n
d memo
r
y leak in
t
_state
commit
|
commitdiff
|
tree
2016-10-15
T
e
emu
Murtola
Fix
m
ost
m
emo
r
y
leaks recent
l
y in
t
r
o
duce
d
commit
|
commitdiff
|
tree
2016-10-14
T
eemu Murtola
Use
g
mx
_
mtop_t
in selections, part 3
commit
|
commitdiff
|
tree
2016-10-14
Teemu Murtola
Use
g
mx_mtop_t in sele
c
t
io
n
s, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Murtola
U
s
e
g
m
x_mto
p
_t in s
e
lec
t
ions, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Add back-m
a
p
p
i
n
g t
o
KeyValueTr
e
eTrans
f
o
r
m
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Upda
t
e
b
u
n
dled TNG
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Murtola
Get
t
er for mapped
paths from
K
eyVal
u
eTreeTr
a
nsform
commit
|
commitdiff
|
tree
2016-10-12
Teem
u
Mu
r
tola
Us
e
gmx_mto
p
_t in selec
t
ions, part 1
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murto
l
a
Wrap sel
.
method ev
a
luatio
n
para
m
ete
r
s to struct
commit
|
commitdiff
|
tree
2016-10-11
T
ee
m
u Mur
t
ol
a
S
upport concurren
t
t_top
o
logy and gmx_mtop
_
t use
commit
|
commitdiff
|
tree
2016-10-11
Teemu Mu
r
t
ola
Check atom ma
s
s
availability
in sele
c
tions
commit
|
commitdiff
|
tree
2016-10-05
T
eemu
Murtola
S
upport diffe
r
ent key match
i
ng
i
n KeyValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Merge
"
Merge bra
n
c
h release-5-1 int
o
re
l
ease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murtola
Fix default
n
ice
l
evel in mdrun-only build
commit
|
commitdiff
|
tree
2016-09-12
Te
e
mu Murt
o
la
Fix va
r
ious m
e
m
o
r
y le
a
ks
commit
|
commitdiff
|
tree
2016-09-07
Teem
u
M
u
r
t
ola
Clean up CTest test m
a
nagement
commit
|
commitdiff
|
tree
2016-08-30
Teemu Murtola
Ba
s
ic support for tr
a
nsforming KeyValueTrees
commit
|
commitdiff
|
tree
2016-08-27
Te
e
m
u Murtola
Suppo
r
t
KeyV
a
l
u
eTree objects in
refdata
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Che
c
k for unuse
d
refda
t
a value
s
commit
|
commitdiff
|
tree
2016-08-18
Tee
m
u M
u
rtola
Gener
i
c structur
e
d ke
y
-value tree for
o
ptions
commit
|
commitdiff
|
tree
2016-08-18
Te
e
mu Murtola
Support for no
n
-str
i
ng option value assignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu M
u
rtol
a
Basic s
u
ppo
r
t for array-of-struc
t
s in op
t
ions
commit
|
commitdiff
|
tree
2016-08-17
Tee
m
u Murtola
G
e
neralize and
simplify optio
n
value sto
r
age
commit
|
commitdiff
|
tree
2016-08-17
Teem
u
Murt
o
l
a
Generalize
option section int
e
rnals
commit
|
commitdiff
|
tree
2016-08-17
Teemu
Murto
l
a
Reimplement
subsections
i
n Options
commit
|
commitdiff
|
tree
2016-08-04
Teemu Mur
t
o
la
Fix/improve doc lin
k
s in t
e
m
p
late/README
commit
|
commitdiff
|
tree
2016-08-01
Te
e
mu
Murtola
F
unct
i
on to
split d
e
li
m
ited
s
tring
s
commit
|
commitdiff
|
tree
2016-07-14
T
e
em
u
Murtola
U
se n
e
wer gcc f
o
r
c
o
verage
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Ch
a
nge
h
a
n
dling
f
o
r missing releng
d
oc
s
commit
|
commitdiff
|
tree
2016-06-30
Tee
m
u Mu
r
tola
Extract string pa
r
s
i
n
g routine
s
t
o
utility
commit
|
commitdiff
|
tree
2016-06-28
Teemu Murtola
Split up compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Te
e
mu Murtola
Factory fo
r
c
reating t_inputrec
commit
|
commitdiff
|
tree
2016-06-01
Teemu M
u
rtola
Use C++ repla
c
eme
n
t
for md_
l
og
g
ing
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teem
u
Murtola
Basic C++ logg
i
ng interfac
e
commit
|
commitdiff
|
tree
2016-05-31
Tee
m
u Murtol
a
Improve
make_ndx help
t
ext
commit
|
commitdiff
|
tree
2016-05-25
Teemu
Mu
r
t
ola
S
upport for real MPI unit tes
t
s
commit
|
commitdiff
|
tree
2016-05-24
T
eemu Murtola
Tests for single-ra
n
k th
r
e
ad
affinity setting
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mu
r
t
ol
a
Pass number of lo
c
al threads to thr
e
ad affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rt
o
l
a
A
l
l
ow
c
r
eating mock
Hard
w
are
T
o
p
o
logy objects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mur
t
ola
U
s
e
o
n
ly
H
ar
d
w
ar
e
Topology for thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Merge bran
c
h
r
elease-2016
commit
|
commitdiff
|
tree
2016-05-21
Teemu
M
urtola
Bump v
e
rsio
n
numbe
r
s for 2017
d
e
velopment
commit
|
commitdiff
|
tree
2016-05-17
Teemu
M
urtola
Fix some t
h
read af
f
inity cases
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Additi
o
nal Jenkins docum
e
ntation
commit
|
commitdiff
|
tree
2016-05-10
Teem
u
M
u
rtola
Include re
l
eng
d
ocu
m
entati
o
n to developer guide
commit
|
commitdiff
|
tree
2016-05-08
T
eemu Murtola
Sup
p
o
r
t for OpenC
L
CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murto
l
a
Merge br
a
nch release-5
-
1
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murt
o
la
Make Sphi
n
x
build si
l
ent
f
or
v
ersion
1
.
3+
commit
|
commitdiff
|
tree
next