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Fix gmx h2order -d option
2019-11-04
Teemu Murtola
Update c
l
ang-format config
commit
|
commitdiff
|
tree
2019-01-29
Te
e
mu Murtola
Avoid w
a
rnings wit
h
App
l
e Clang
commit
|
commitdiff
|
tree
2019-01-13
T
eemu Murt
o
la
Use
label
t
o
select do
x
ygen versi
o
n
commit
|
commitdiff
|
tree
2018-12-24
Teemu Murtola
U
se label to
select do
x
ygen version
commit
|
commitdiff
|
tree
2017-09-04
Tee
m
u Murtola
Introd
u
ce self-pairs search
i
n nbsearc
h
commit
|
commitdiff
|
tree
2017-09-04
Teemu Murto
l
a
Re
f
a
ctor
an
a
lys
i
s nbsearch
tests
commit
|
commitdiff
|
tree
2017-08-21
Te
e
mu Murtola
Sim
p
le union-find
s
t
ructure
commit
|
commitdiff
|
tree
2017-07-19
Teemu M
u
rtola
Prune unnecessary
c
e
lls in analysis nbsea
r
ch
commit
|
commitdiff
|
tree
2017-07-17
Te
e
mu M
u
rtola
Fix h
w
loc detecti
o
n
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murtola
Suppo
r
t scoped key-value t
r
ee
t
r
ansform rules
commit
|
commitdiff
|
tree
2017-07-06
Teemu Murtola
Detect
unkn
o
wn
mdp o
p
tion
s
in
g
mx
dump/check
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murt
o
la
Fi
x
boolean serialization
commit
|
commitdiff
|
tree
2017-06-30
Teemu
M
ur
t
ola
Ext
e
nd
k
ey-value tree comp
a
rison
and
t
e
sts
commit
|
commitdiff
|
tree
2017-06-29
T
e
emu Murtola
Gen
e
ralize
I
ForceProvider
commit
|
commitdiff
|
tree
2017-06-28
Teemu Murtola
Exte
n
d
key-va
l
ue tree serialization and test
s
commit
|
commitdiff
|
tree
2017-06-27
T
eemu Murto
l
a
Do
n
o
t use conf-man
.
py for non
-
man
p
age doc buil
d
s
commit
|
commitdiff
|
tree
2017-05-29
Te
e
mu
M
ur
t
ola
Avoid some
i
ncorrect behavior with gmx solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Mur
t
o
la
Remov
e
pb
c
util <->
md
t
y
p
es c
y
clic depend
e
n
cy
commit
|
commitdiff
|
tree
2017-05-11
Teemu Murto
l
a
G
ene
r
a
li
z
e
com
m
and-line
t
est outpu
t
file che
c
king
commit
|
commitdiff
|
tree
2017-04-17
Tee
m
u Mur
t
ol
a
Consiste
n
t approach for
whole-program tests
commit
|
commitdiff
|
tree
2017-04-11
Teem
u
Murtola
Impr
o
ve
key-value tre
e
gmx dum
p
support
commit
|
commitdiff
|
tree
2017-04-06
T
eemu
Mur
t
o
l
a
F
i
x
me
m
ory acces
s
issues in g
m
x solvate
commit
|
commitdiff
|
tree
2017-04-06
T
e
emu Murtol
a
C
onsi
s
t
e
n
t
n
aming for gmxana tests
commit
|
commitdiff
|
tree
2017-04-04
Teemu Murtola
U
t
ility fun
c
t
ions for forma
t
tin
g
string values
commit
|
commitdiff
|
tree
2017-03-13
Tee
m
u Murtol
a
Improve o
p
tio
n
su
p
port & te
s
ts for key-val
u
e trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Remo
v
e manual alignm
e
nt from InMemorySe
r
ial
i
zer
commit
|
commitdiff
|
tree
2017-03-12
T
e
e
m
u
Murtola
Con
s
i
sten
t
TextWr
i
ter trailing whitespace han
d
ling
commit
|
commitdiff
|
tree
2017-03-11
Teemu Murt
o
la
Up
d
ate c
o
pyright
y
ear fo
r
gmx
-
ver
s
io
n
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtol
a
Remove MD
M
odules
use fr
o
m mdlib
commit
|
commitdiff
|
tree
2017-03-04
Teemu Murtola
Split md m
o
dule facets to d
i
ffer
e
nt int
e
rfaces
commit
|
commitdiff
|
tree
2017-02-28
T
eemu Murtola
M
ore documentation
for key
-
value trees
commit
|
commitdiff
|
tree
2017-02-27
Teemu M
u
rtola
D
e
couple t_input
r
e
c from
MD
M
odules
commit
|
commitdiff
|
tree
2017-02-27
Teem
u
Murtola
Remove module references from t_i
n
putrec
commit
|
commitdiff
|
tree
2017-02-10
Teemu Murtol
a
Check
l
og
output in thread
a
ffinity tests
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Multi-rank thread affinity
t
ests
commit
|
commitdiff
|
tree
2017-02-09
T
e
emu Mu
r
tola
Document
k
ey-value
tr
e
e
t
r
ansform
s
and improv
e
chec
k
s
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtol
a
Overview d
o
c
u
mentatio
n
for new
mdp input scheme
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
G
en
e
ric K
e
yVa
l
u
e
T
ree broadcast
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generi
c
gmx check impleme
n
tation wit
h
K
e
yValueTree
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu
Mur
t
ola
Generic
g
mx du
m
p implementation fo
r
K
eyValueTree
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murto
l
a
Ge
n
eric
t
pr
h
andling f
o
r
e
l
ectric fie
l
d
commit
|
commitdiff
|
tree
2016-12-12
Teemu Murt
o
la
Merge b
r
anch rel
e
ase-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Minor CMake cleanup & moderniza
t
ion
commit
|
commitdiff
|
tree
2016-12-10
T
eem
u
Murtola
Build
scripts for i
m
proved release workf
l
ow
commit
|
commitdiff
|
tree
2016-12-08
T
e
e
mu Murtol
a
Fix and clean up handl
i
ng of some linking
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murto
l
a
Fix p
o
ss
i
ble memory error with
l
ong
s
elec
t
ions
commit
|
commitdiff
|
tree
2016-12-07
Teemu M
u
rtola
F
ix
u
se of po
s
ition
vari
a
bles with plus/merge
commit
|
commitdiff
|
tree
2016-11-29
Te
e
mu Murtola
Addi
t
ional selection hel
p
commit
|
commitdiff
|
tree
2016-11-06
Teemu Murtola
A
dd selection-enabled gmx traj
commit
|
commitdiff
|
tree
2016-10-30
T
eemu M
u
rtola
Supp
o
rt
normalizing values in KeyValueTree
commit
|
commitdiff
|
tree
2016-10-24
Teemu
Murtola
E
l
ec
t
ric field mdp parsing using
options
commit
|
commitdiff
|
tree
2016-10-24
T
eem
u
Murtola
Suppo
r
t for
d
e
f
a
u
l
t values from Optio
n
s to KeyValueTree
commit
|
commitdiff
|
tree
2016-10-21
Teemu Murtola
C
l
e
an up option (default) value access
commit
|
commitdiff
|
tree
2016-10-19
T
e
e
mu Murtola
Serialization su
p
port for
K
eyValueTree
commit
|
commitdiff
|
tree
2016-10-17
Teemu
Murt
o
la
Support opti
o
n
assignment
from different precision
commit
|
commitdiff
|
tree
2016-10-17
T
eemu Murtola
A
d
d su
p
po
r
t for re
a
ding v
a
l
u
e
s
fro
m
r
e
fdata
commit
|
commitdiff
|
tree
2016-10-16
T
eemu Murtola
Improved err
o
r
h
a
ndling f
o
r
KeyV
a
l
ueTree
o
peration
s
commit
|
commitdiff
|
tree
2016-10-15
Teemu
Murtola
Improv
e
d
a
d
dress sani
t
izer s
u
p
p
o
rt
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
Work
a
round memory
l
eak in t_state
commit
|
commitdiff
|
tree
2016-10-15
Tee
m
u Murtola
F
ix most me
m
ory leaks
recently introduced
commit
|
commitdiff
|
tree
2016-10-14
Teemu Murtola
Use gmx_mtop
_
t in
selections, p
a
rt 3
commit
|
commitdiff
|
tree
2016-10-14
Teemu Mur
t
ola
U
s
e
gmx_mtop_t i
n
selections, pa
r
t 2
commit
|
commitdiff
|
tree
2016-10-13
Tee
m
u
Murtol
a
Use gmx_mtop_t
i
n selectio
n
s, p
a
rt 2
commit
|
commitdiff
|
tree
2016-10-13
T
e
emu Murtol
a
Add
b
ack-
m
appin
g
to K
e
y
Value
T
r
eeTransform
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Update bund
l
ed
T
N
G
commit
|
commitdiff
|
tree
2016-10-13
Teem
u
Murto
l
a
Gette
r
for
mapped
p
at
h
s
from
K
eyVal
u
eTreeTr
a
nsform
commit
|
commitdiff
|
tree
2016-10-12
Teemu Mur
t
ola
Use
g
mx_
m
t
o
p_t in selec
t
ions, part 1
commit
|
commitdiff
|
tree
2016-10-12
Teem
u
M
u
rtola
Wrap sel
.
method evaluatio
n
paramete
r
s t
o
struct
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Support
c
o
ncurren
t
t_topology and gmx_mtop_t use
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Check atom mass a
v
ailabilit
y
in selections
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murto
l
a
Support different key matching in KeyValueTreeT
r
ansform
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Merge "Merge branch release
-
5-1 into rel
e
a
s
e
-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murtola
Fix
default nice level
i
n md
r
un
-
only build
commit
|
commitdiff
|
tree
2016-09-12
Tee
m
u Murtola
Fix
v
arious memory leaks
commit
|
commitdiff
|
tree
2016-09-07
Teemu Murtola
Clea
n
up CT
e
st test m
a
nagement
commit
|
commitdiff
|
tree
2016-08-30
Te
e
mu Murt
o
la
Basic support for tran
s
f
orming
KeyValueTrees
commit
|
commitdiff
|
tree
2016-08-27
Teemu
Murtola
Su
p
por
t
KeyVa
l
ueTree objects in refdata
commit
|
commitdiff
|
tree
2016-08-18
T
e
emu Murtola
Check f
o
r
unused refdata
v
alues
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Gener
i
c st
r
uctured key-value tree
f
or options
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
S
u
pport for no
n
-string option value assignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Basic s
u
pport for ar
r
ay-of-structs in options
commit
|
commitdiff
|
tree
2016-08-17
T
eemu Murtol
a
Gener
a
liz
e
and simplify
option value st
o
ra
g
e
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtol
a
Ge
n
eralize
o
ption section in
t
e
rnal
s
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
R
eimplement
s
u
b
s
e
c
tions in Op
t
i
ons
commit
|
commitdiff
|
tree
2016-08-04
T
e
emu
M
urtola
Fix/
i
mprove d
o
c links in template
/
REA
D
ME
commit
|
commitdiff
|
tree
2016-08-01
Teemu M
u
r
t
ola
F
unc
t
ion
to sp
l
it delimited strings
commit
|
commitdiff
|
tree
2016-07-14
T
eemu
M
urtola
Use ne
w
er gcc
f
or co
v
e
r
age
commit
|
commitdiff
|
tree
2016-07-07
Teem
u
M
urtola
Ch
a
nge handl
i
ng for missin
g
releng docs
commit
|
commitdiff
|
tree
2016-06-30
Tee
m
u Mu
r
tola
Extra
c
t string
p
a
rsing routin
e
s to utility
commit
|
commitdiff
|
tree
2016-06-28
Teemu Murtola
Split up compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
F
actor
y
f
o
r creating t_inputrec
commit
|
commitdiff
|
tree
2016-06-01
Teemu
M
u
r
tola
Use C++ replacement for
m
d_lo
g
ging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Te
e
m
u
Mu
r
tola
Basic C++ logging interfa
c
e
commit
|
commitdiff
|
tree
2016-05-31
Teemu Murt
o
la
I
mprove m
a
ke_n
d
x help text
commit
|
commitdiff
|
tree
2016-05-25
Teemu Murtola
Support for real
MP
I
unit test
s
commit
|
commitdiff
|
tree
2016-05-24
Teemu Murtola
Tes
t
s
f
or single-rank
thread affinit
y
setting
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu Murtola
Pass number
o
f
local th
r
eads to thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Tee
m
u Murto
l
a
Allow creat
i
n
g mo
c
k Ha
r
dw
a
reTopology o
b
je
c
t
s
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
r
t
o
l
a
Use onl
y
HardwareTopo
l
og
y
for thread a
f
fi
n
ity
commit
|
commitdiff
|
tree
2016-05-21
Teemu
M
urtola
Merge branch re
l
ea
s
e-2
0
1
6
commit
|
commitdiff
|
tree
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