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Update instructions in containers.rst
2019-11-04
T
eem
u
Murt
o
la
Upd
a
te clang
-
f
or
m
at config
commit
|
commitdiff
|
tree
2019-01-29
Tee
m
u Murtola
Avo
i
d warnings wi
t
h A
p
ple
C
l
ang
commit
|
commitdiff
|
tree
2019-01-13
Teem
u
Mu
r
tola
Use lab
e
l to sele
c
t doxy
g
en ver
s
i
o
n
commit
|
commitdiff
|
tree
2018-12-24
Teemu Murtola
Use labe
l
t
o
se
l
ect dox
y
gen version
commit
|
commitdiff
|
tree
2017-09-04
Teemu Murtola
Introd
u
ce self-pair
s
search in nbsearch
commit
|
commitdiff
|
tree
2017-09-04
Teemu
M
urto
l
a
Ref
a
ctor anal
y
sis nbsearch tests
commit
|
commitdiff
|
tree
2017-08-21
Teemu
M
u
rto
l
a
S
i
mple union-find str
u
cture
commit
|
commitdiff
|
tree
2017-07-19
Teem
u
Murtol
a
Prune unneces
s
a
r
y cells in anal
y
sis nbsearch
commit
|
commitdiff
|
tree
2017-07-17
Teemu
Mu
r
tola
Fix hwloc dete
c
t
ion
commit
|
commitdiff
|
tree
2017-07-11
Te
e
mu Murtola
Support s
c
ope
d
key-
v
alue tree transform rules
commit
|
commitdiff
|
tree
2017-07-06
Teemu Murtola
Det
e
ct unknown md
p
op
t
ions in
g
mx
d
u
mp/check
commit
|
commitdiff
|
tree
2017-06-30
Teemu Murtola
Fix boolean seria
l
ization
commit
|
commitdiff
|
tree
2017-06-30
Teem
u
M
urtola
Extend key-value
t
r
e
e
c
omparison and tests
commit
|
commitdiff
|
tree
2017-06-29
Teem
u
M
urtola
Generalize IFor
c
eProvider
commit
|
commitdiff
|
tree
2017-06-28
Teemu
M
urto
l
a
E
xten
d
key-val
u
e tree seri
a
li
z
a
tion and
t
ests
commit
|
commitdiff
|
tree
2017-06-27
T
e
e
mu Murtola
Do
not
u
se conf-
m
an
.
py
for non-
m
anpage doc builds
commit
|
commitdiff
|
tree
2017-05-29
Teemu Mu
r
t
ola
Avoid
s
ome incorrect be
h
avior with g
m
x solvate
commit
|
commitdiff
|
tree
2017-05-29
Teemu Murtola
Remove pbcutil <-
>
mdtypes cyclic dependency
commit
|
commitdiff
|
tree
2017-05-11
Teemu
M
urto
l
a
Generaliz
e
c
om
m
and-line
test outp
u
t
fil
e
che
c
k
i
ng
commit
|
commitdiff
|
tree
2017-04-17
Tee
m
u
M
u
rtola
Consistent approach for whole-prog
r
am tests
commit
|
commitdiff
|
tree
2017-04-11
Tee
m
u Mu
r
tol
a
Im
p
r
o
v
e key-val
u
e t
r
ee gm
x
du
m
p supp
o
rt
commit
|
commitdiff
|
tree
2017-04-06
T
e
emu M
u
rtola
Fix memory ac
c
ess issues
i
n
gmx
s
olva
t
e
commit
|
commitdiff
|
tree
2017-04-06
Teemu
M
ur
t
ola
Consi
s
tent naming for g
m
x
a
na t
e
sts
commit
|
commitdiff
|
tree
2017-04-04
Teemu Murto
l
a
Utili
t
y
functions f
o
r for
m
atti
n
g s
t
ring values
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Improve option s
u
ppo
r
t & tests for key-value
t
rees
commit
|
commitdiff
|
tree
2017-03-13
Teemu
Murtola
Remove manua
l
alignment from I
n
MemorySerializer
commit
|
commitdiff
|
tree
2017-03-12
T
e
emu Murto
l
a
Consist
e
nt TextWr
i
ter
t
r
a
iling whitesp
a
ce handling
commit
|
commitdiff
|
tree
2017-03-11
Teemu Mu
r
t
o
l
a
Update copy
r
ight ye
a
r for g
m
x -version
commit
|
commitdiff
|
tree
2017-03-04
T
eemu Murtol
a
Remove MDModules use
f
r
om mdlib
commit
|
commitdiff
|
tree
2017-03-04
Teemu Mur
t
o
l
a
Split md module fa
c
et
s
to diff
e
rent
in
t
erfaces
commit
|
commitdiff
|
tree
2017-02-28
Teemu Murto
l
a
More
docu
m
entation for key-valu
e
tre
e
s
commit
|
commitdiff
|
tree
2017-02-27
Teemu M
u
rtola
Decouple t_input
r
e
c
f
rom MD
M
od
u
les
commit
|
commitdiff
|
tree
2017-02-27
Tee
m
u Murto
l
a
R
e
mo
v
e module references f
r
om
t
_inputre
c
commit
|
commitdiff
|
tree
2017-02-10
Teemu Murtola
Check
log
o
u
t
pu
t
in thre
a
d aff
i
nity tests
commit
|
commitdiff
|
tree
2017-02-09
Teemu
M
urtola
Multi-rank
t
hread affi
n
ity tests
commit
|
commitdiff
|
tree
2017-02-09
Teemu M
u
rtola
Document
key-value tree transforms and
i
mprov
e
checks
commit
|
commitdiff
|
tree
2017-02-09
Tee
m
u
Murtola
Overview
documentation
for new m
d
p input sc
h
eme
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generic KeyValueTree bro
a
dcast
commit
|
commitdiff
|
tree
2017-02-08
T
ee
m
u
M
urtola
Generic gmx check
i
mpl
e
mentation wi
t
h KeyValueTree
commit
|
commitdiff
|
tree
2017-02-08
T
ee
m
u
Murtola
Ge
n
er
i
c gmx dump
imple
m
e
n
tation for Key
V
a
lueTree
commit
|
commitdiff
|
tree
2017-02-08
Te
e
mu M
u
rto
l
a
Generi
c
tpr handling for electric field
commit
|
commitdiff
|
tree
2016-12-12
Teemu M
u
rtola
Merge branch release
-
2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu
M
urtol
a
Mino
r
CM
a
ke cle
a
n
u
p &
m
odernization
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
Bu
i
l
d scrip
t
s f
o
r
improved
r
e
l
ease w
o
rk
f
l
ow
commit
|
commitdiff
|
tree
2016-12-08
T
e
emu Murtola
Fix and clea
n
u
p
h
andling of some linking
commit
|
commitdiff
|
tree
2016-12-08
Teemu
Mur
t
ola
Fix poss
i
ble memory erro
r
w
ith
l
on
g
sele
c
ti
o
n
s
commit
|
commitdiff
|
tree
2016-12-07
Teemu Murtol
a
Fix use of p
o
sition variab
l
e
s
with plus/merge
commit
|
commitdiff
|
tree
2016-11-29
Te
e
mu Mu
r
tola
Additio
n
al selectio
n
help
commit
|
commitdiff
|
tree
2016-11-06
Teemu Murtola
Add se
l
ection-enab
l
ed
gmx
traj
commit
|
commitdiff
|
tree
2016-10-30
Teemu Murtola
Su
p
port normalizing values
i
n
KeyValueTre
e
commit
|
commitdiff
|
tree
2016-10-24
T
e
emu Mu
r
tola
Elect
r
ic field mdp pars
i
ng using options
commit
|
commitdiff
|
tree
2016-10-24
T
e
e
m
u Murtola
Support f
o
r default values fr
o
m O
p
tion
s
to
KeyVal
u
eTree
commit
|
commitdiff
|
tree
2016-10-21
Teemu Murtola
Clean up option (d
e
f
aul
t
) v
a
lue ac
c
ess
commit
|
commitdiff
|
tree
2016-10-19
Teemu Murtola
S
e
r
i
alizat
i
on
s
upport for KeyValu
e
Tree
commit
|
commitdiff
|
tree
2016-10-17
Teem
u
Mur
t
ola
Support option assignmen
t
f
rom differe
n
t pre
c
ision
commit
|
commitdiff
|
tree
2016-10-17
Teemu Murtola
Add s
u
pport for reading va
l
u
e
s from refdata
commit
|
commitdiff
|
tree
2016-10-16
T
eem
u
Murtol
a
Impr
o
ved error handling f
o
r KeyValu
e
Tree operations
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
I
m
pro
v
ed address
s
anitizer
s
u
pport
commit
|
commitdiff
|
tree
2016-10-15
Teem
u
Murtola
Wor
k
around m
e
mory leak
i
n t_state
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
Fix most
memory leaks rece
n
tly intr
o
duced
commit
|
commitdiff
|
tree
2016-10-14
T
e
emu
Murtola
Use gmx_m
t
op_t in sele
c
tions, par
t
3
commit
|
commitdiff
|
tree
2016-10-14
Teemu
Mu
r
tola
Use gmx_
m
top_t
in
s
elections, part
2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Use gmx
_
mtop_
t
in selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
A
d
d bac
k
-map
p
ing to KeyValueTre
e
Transform
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Update
b
undled
T
NG
commit
|
commitdiff
|
tree
2016-10-13
Teemu
Mur
t
ola
Getter
for mapped paths f
r
om KeyValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-12
Teemu
Murtola
Use gmx_mto
p
_t
i
n
s
elect
i
ons, p
a
rt 1
commit
|
commitdiff
|
tree
2016-10-12
T
e
emu
Murtola
Wr
a
p sel
.
method
e
valuation param
e
ters to struct
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murt
o
l
a
Su
p
por
t
concurre
n
t t_topology and gmx_mtop_t use
commit
|
commitdiff
|
tree
2016-10-11
Tee
m
u Murtola
Check atom
m
ass availability in selecti
o
ns
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtol
a
S
u
p
port different key matching in KeyValu
e
TreeTran
s
form
commit
|
commitdiff
|
tree
2016-10-05
Teemu M
u
rtola
Merge "
M
erge
b
r
a
nch
r
e
lease-5-1 into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Tee
m
u Murtola
Fix defau
l
t nic
e
leve
l
in mdrun-only build
commit
|
commitdiff
|
tree
2016-09-12
Teemu
M
urtola
Fix variou
s
memor
y
leaks
commit
|
commitdiff
|
tree
2016-09-07
Teemu
Murto
l
a
Clean up CTest test ma
n
agement
commit
|
commitdiff
|
tree
2016-08-30
Teemu Murtola
Ba
s
ic
s
up
p
o
r
t for transforming Key
V
alueTrees
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murtola
Suppor
t
KeyValueTree
objects
i
n refdata
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Ch
e
ck for un
u
sed r
e
fdata values
commit
|
commitdiff
|
tree
2016-08-18
T
eemu Murtola
Generic structur
e
d ke
y
-value tree
for options
commit
|
commitdiff
|
tree
2016-08-18
Teemu
M
u
rtola
Support for non
-
string
option
v
alue ass
i
gnment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murt
o
la
B
a
s
i
c sup
p
ort f
o
r
a
rray-of-structs
i
n options
commit
|
commitdiff
|
tree
2016-08-17
Teemu
Murto
l
a
Generalize and simplify option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teem
u
Murtola
Generalize option section int
e
rnals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Reimpleme
n
t s
u
bsections
in Options
commit
|
commitdiff
|
tree
2016-08-04
Teemu Murtola
Fix/improve
doc links i
n
temp
l
ate/README
commit
|
commitdiff
|
tree
2016-08-01
Teemu Murtola
Func
t
ion t
o
split del
i
m
ited st
r
ings
commit
|
commitdiff
|
tree
2016-07-14
T
e
e
mu
M
urtola
Use newer gcc for cov
e
r
age
commit
|
commitdiff
|
tree
2016-07-07
Te
e
mu M
u
rt
o
la
Ch
a
n
g
e
handling
f
or m
i
ssing relen
g
docs
commit
|
commitdiff
|
tree
2016-06-30
Te
e
mu
Murtol
a
Ext
r
act string p
a
rs
i
n
g
routines to
uti
l
ity
commit
|
commitdiff
|
tree
2016-06-28
Teem
u
M
u
rtola
S
p
lit up co
m
pare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
Factor
y
for
creating t_inputrec
commit
|
commitdiff
|
tree
2016-06-01
T
eemu
M
urtola
Us
e
C
+
+ rep
l
ace
m
ent for
md_loggin
g
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Mu
r
tola
Basic C++ log
g
ing i
n
terface
commit
|
commitdiff
|
tree
2016-05-31
Teem
u
Murtola
I
m
p
rove make_nd
x
help text
commit
|
commitdiff
|
tree
2016-05-25
Teemu Murtola
Support
f
or rea
l
MPI unit tests
commit
|
commitdiff
|
tree
2016-05-24
Teemu
Mu
r
tola
Tests for single-ran
k
thread
a
ffinity se
t
ting
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murto
l
a
Pas
s
numbe
r
of local threads to th
r
ead
a
f
f
i
n
it
y
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Al
l
ow cr
e
ating mock HardwareTopo
l
ogy o
b
jec
t
s
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mur
t
ola
Use only Ha
r
dwareTopolo
g
y for threa
d
affinity
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu Murtola
Merge branch release-2016
commit
|
commitdiff
|
tree
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