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Fixed bug in orires code that was checking too strict.
2019-11-04
Teemu Murtola
U
pdate cl
a
ng
-
forma
t
config
commit
|
commitdiff
|
tree
2019-01-29
T
e
emu Murtola
Avoid wa
r
nings wi
t
h Apple Clang
commit
|
commitdiff
|
tree
2019-01-13
Teemu Murtola
U
s
e
l
a
bel to select
d
oxygen version
commit
|
commitdiff
|
tree
2018-12-24
Teemu
Murtola
U
s
e label to select doxyg
e
n
v
ersion
commit
|
commitdiff
|
tree
2017-09-04
Tee
m
u
M
urtola
Intr
o
duc
e
s
elf-p
a
irs sear
c
h in nbsearch
commit
|
commitdiff
|
tree
2017-09-04
Tee
m
u Murt
o
la
R
efac
t
or
analy
s
is
n
b
s
earc
h
tests
commit
|
commitdiff
|
tree
2017-08-21
Teemu Murtola
Simple union-fi
n
d st
r
uct
u
re
commit
|
commitdiff
|
tree
2017-07-19
Teemu
Murtola
Prune unnecessary ce
l
ls i
n
analysis nbsearch
commit
|
commitdiff
|
tree
2017-07-17
Teemu Murtola
Fix hwloc det
e
ctio
n
commit
|
commitdiff
|
tree
2017-07-11
Teemu Murtola
Support sc
o
ped
key-valu
e
tree trans
f
orm
rules
commit
|
commitdiff
|
tree
2017-07-06
T
eemu Murtola
Det
e
ct un
k
nown m
d
p optio
n
s in gmx
dump/check
commit
|
commitdiff
|
tree
2017-06-30
Teem
u
Murtola
F
i
x boo
l
ea
n
serializatio
n
commit
|
commitdiff
|
tree
2017-06-30
Teem
u
M
urtola
Exten
d
key-value tree comparison and tes
t
s
commit
|
commitdiff
|
tree
2017-06-29
Teemu Murtola
Gener
a
l
ize IForceP
r
ovider
commit
|
commitdiff
|
tree
2017-06-28
Teemu Murtol
a
E
xtend key-value
t
r
ee ser
i
alization and test
s
commit
|
commitdiff
|
tree
2017-06-27
Te
e
mu Murtola
Do n
o
t use co
n
f-man
.
p
y for non-manpage do
c
builds
commit
|
commitdiff
|
tree
2017-05-29
Teemu
Mur
t
ol
a
Avoid some incor
r
ect behavior with gmx solv
a
t
e
commit
|
commitdiff
|
tree
2017-05-29
Teemu Mur
t
o
l
a
Remove pbcutil <-> md
t
y
p
es cyclic dep
e
nd
e
ncy
commit
|
commitdiff
|
tree
2017-05-11
T
ee
m
u
Murtola
Genera
l
ize comm
a
nd-li
n
e tes
t
output fi
l
e
c
hecking
commit
|
commitdiff
|
tree
2017-04-17
Teemu Murtola
Cons
i
stent approach for who
l
e
-
p
r
o
gram tests
commit
|
commitdiff
|
tree
2017-04-11
Teemu Murto
l
a
Improve k
e
y
-
v
a
lue tr
e
e gmx du
m
p support
commit
|
commitdiff
|
tree
2017-04-06
T
eemu Murto
l
a
Fi
x
memory acce
s
s issues in
g
m
x
solvate
commit
|
commitdiff
|
tree
2017-04-06
T
e
emu Murtola
Consistent naming
for gmxan
a
tests
commit
|
commitdiff
|
tree
2017-04-04
Teemu
Murt
o
la
Utility functions for for
m
att
i
ng string values
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Improv
e
opt
i
on su
p
port & te
s
ts
for
k
ey-val
u
e t
r
e
es
commit
|
commitdiff
|
tree
2017-03-13
Teemu Murtola
Remove m
a
nual alignme
n
t from
I
n
M
e
morySerializer
commit
|
commitdiff
|
tree
2017-03-12
Tee
m
u
M
u
r
tola
C
onsistent TextWriter trailin
g
whitespace handling
commit
|
commitdiff
|
tree
2017-03-11
Tee
m
u
Murtola
Upda
t
e copyri
g
ht year for gmx -version
commit
|
commitdiff
|
tree
2017-03-04
Teemu
M
urtola
Re
m
ove MDMod
u
les u
s
e f
r
om mdlib
commit
|
commitdiff
|
tree
2017-03-04
Teem
u
Murtola
Spli
t
md
m
odule face
t
s
to
d
ifferent interfaces
commit
|
commitdiff
|
tree
2017-02-28
T
eemu Murtol
a
M
ore docu
m
entation
f
or key-valu
e
trees
commit
|
commitdiff
|
tree
2017-02-27
Teemu Murt
o
la
Decou
p
le t_inp
u
trec
f
rom
MDModules
commit
|
commitdiff
|
tree
2017-02-27
Teemu Murtola
Remove module references fr
o
m t
_
inputrec
commit
|
commitdiff
|
tree
2017-02-10
Teem
u
Mu
r
tola
C
heck log output
i
n
thread affinity
t
ests
commit
|
commitdiff
|
tree
2017-02-09
Tee
m
u Murtol
a
Multi-ra
n
k th
r
ead aff
i
nity tests
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murtola
Document k
e
y-value t
r
ee tra
n
sforms and im
p
r
ove checks
commit
|
commitdiff
|
tree
2017-02-09
T
e
e
m
u
Murtola
O
verview documentati
o
n for new mdp
input
s
che
m
e
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtol
a
Generic
KeyVa
l
u
eTree broad
c
a
s
t
commit
|
commitdiff
|
tree
2017-02-08
Teemu
Murtola
Generic gmx check i
m
plementation with
KeyValu
e
T
r
ee
commit
|
commitdiff
|
tree
2017-02-08
T
e
e
mu Murtola
Ge
n
er
i
c
g
m
x dump implementat
i
on for
KeyVa
l
ue
T
re
e
commit
|
commitdiff
|
tree
2017-02-08
Teemu Murtola
Generi
c
tp
r
handling
f
or ele
c
tric field
commit
|
commitdiff
|
tree
2016-12-12
Teemu Murtola
M
erge br
a
nch rel
e
a
s
e-2016
commit
|
commitdiff
|
tree
2016-12-10
Tee
m
u Murtola
Minor CMake cleanup & modernization
commit
|
commitdiff
|
tree
2016-12-10
Tee
m
u M
u
r
t
ola
Build scr
i
pts for improved release work
f
low
commit
|
commitdiff
|
tree
2016-12-08
Teemu M
u
rt
o
la
F
i
x and clean up ha
n
dling
o
f
s
ome linking
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix possib
l
e
m
emo
r
y error with l
o
ng selections
commit
|
commitdiff
|
tree
2016-12-07
Teemu
Murtola
Fix use of
position variabl
e
s
w
ith plus/merge
commit
|
commitdiff
|
tree
2016-11-29
Teemu Mu
r
tola
Ad
d
iti
o
nal selecti
o
n he
l
p
commit
|
commitdiff
|
tree
2016-11-06
T
e
emu Mu
r
tola
Add selection
-
enabled
g
m
x
t
r
aj
commit
|
commitdiff
|
tree
2016-10-30
Te
e
m
u M
u
rt
o
la
Support
n
o
r
malizing values in KeyVal
u
eTree
commit
|
commitdiff
|
tree
2016-10-24
Te
e
mu Mur
t
ola
Electric field mdp
p
arsing using
o
ptions
commit
|
commitdiff
|
tree
2016-10-24
Tee
m
u Murtola
S
u
p
p
ort for d
e
f
ault
v
alues from Options to KeyV
a
l
ueT
r
ee
commit
|
commitdiff
|
tree
2016-10-21
Teemu Murtola
Clea
n
u
p option (
d
efault) v
a
lue access
commit
|
commitdiff
|
tree
2016-10-19
Teemu Murtola
Seria
l
ization support
f
or KeyValu
e
Tree
commit
|
commitdiff
|
tree
2016-10-17
Teem
u
Murtola
S
upport op
t
ion assig
n
me
n
t
fr
o
m different precision
commit
|
commitdiff
|
tree
2016-10-17
T
eemu Murtola
Add support
f
or reading values from refdata
commit
|
commitdiff
|
tree
2016-10-16
Teemu Murtola
Imp
r
oved error handli
n
g f
o
r KeyVa
l
ue
T
ree oper
a
tions
commit
|
commitdiff
|
tree
2016-10-15
T
eemu Murto
l
a
Improve
d
addr
e
ss saniti
z
er
su
p
port
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
Work arou
n
d
m
emory leak in t
_
sta
t
e
commit
|
commitdiff
|
tree
2016-10-15
Teemu
Murto
l
a
F
i
x most
m
emory l
e
aks recently i
n
t
roduced
commit
|
commitdiff
|
tree
2016-10-14
Teemu
M
u
r
tol
a
Use gmx_
m
top_
t
in selecti
o
n
s, part 3
commit
|
commitdiff
|
tree
2016-10-14
Teem
u
M
urto
l
a
Us
e
gmx_mto
p
_t in sele
c
tions
,
part
2
commit
|
commitdiff
|
tree
2016-10-13
Te
e
mu Murt
o
l
a
Use gmx_mtop_t
i
n selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
T
e
e
mu Mu
r
tola
Add bac
k
-mapping to KeyVal
u
eT
r
e
e
T
r
ansform
commit
|
commitdiff
|
tree
2016-10-13
Teemu
M
urtola
Up
d
ate
b
undled TNG
commit
|
commitdiff
|
tree
2016-10-13
T
eemu
Murtola
G
e
tt
e
r for map
p
ed pa
t
hs
from KeyValueTreeTransfo
r
m
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murt
o
la
Use g
m
x
_mtop_t in
s
e
l
ections, part
1
commit
|
commitdiff
|
tree
2016-10-12
Teemu M
u
r
tol
a
W
r
ap sel
.
method evaluati
o
n parameters to s
t
ruct
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Su
p
port
c
oncurre
n
t t_t
o
pology an
d
gmx_mtop_
t
us
e
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murtola
Check
atom m
a
ss avail
a
bilit
y
i
n sele
c
tions
commit
|
commitdiff
|
tree
2016-10-05
T
eemu
Mur
t
ol
a
Support different k
e
y match
i
ng in KeyValue
T
ree
T
ransfor
m
commit
|
commitdiff
|
tree
2016-10-05
Tee
m
u
M
urtola
Merge "Merge
branc
h
r
elease-5-1 into
r
elea
s
e-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
T
e
e
m
u
M
u
r
tola
Fix
default nice leve
l
i
n mdr
u
n-only build
commit
|
commitdiff
|
tree
2016-09-12
T
e
emu Murtola
F
ix v
a
rious memory
l
eaks
commit
|
commitdiff
|
tree
2016-09-07
Teemu Murtola
Clean up
CTest t
e
st
managem
e
nt
commit
|
commitdiff
|
tree
2016-08-30
Tee
m
u Murtola
B
asic s
u
pport
f
o
r
transforming KeyVal
u
eTrees
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murto
l
a
Support
K
eyValueTree
o
bj
e
cts in refdata
commit
|
commitdiff
|
tree
2016-08-18
Teemu Mu
r
tola
Check for
u
nused re
f
data values
commit
|
commitdiff
|
tree
2016-08-18
Teemu Mur
t
ola
Generic
str
u
ctur
e
d key-value tree
for op
t
ions
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Suppor
t
for no
n
-string op
t
ion v
a
l
ue assi
g
nme
n
t
commit
|
commitdiff
|
tree
2016-08-17
Te
e
mu Murto
l
a
Basic su
p
port f
o
r array-of-s
t
r
u
c
t
s in
options
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Ge
n
e
r
a
l
i
ze
and simplify option valu
e
storag
e
commit
|
commitdiff
|
tree
2016-08-17
T
e
emu Mur
t
ol
a
Generalize optio
n
section internals
commit
|
commitdiff
|
tree
2016-08-17
Te
e
mu Murtola
Reimpl
e
m
e
nt subsections in
O
ptions
commit
|
commitdiff
|
tree
2016-08-04
Teemu Mur
t
ola
F
ix/improve doc links in te
m
p
l
ate/RE
A
DME
commit
|
commitdiff
|
tree
2016-08-01
Teemu
Murt
o
la
F
unct
i
o
n to spli
t
delimited strings
commit
|
commitdiff
|
tree
2016-07-14
Tee
m
u
Murtola
U
se newer gcc fo
r
coverage
commit
|
commitdiff
|
tree
2016-07-07
Teemu Murtola
Ch
a
nge handling f
o
r
m
issing releng do
c
s
commit
|
commitdiff
|
tree
2016-06-30
Teemu Murtola
E
xtract st
r
ing par
s
i
n
g
r
outin
e
s t
o
utility
commit
|
commitdiff
|
tree
2016-06-28
Teemu M
u
rtola
Split up compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Tee
m
u Murto
l
a
Factory fo
r
c
reat
i
n
g
t
_inputrec
commit
|
commitdiff
|
tree
2016-06-01
T
eemu Murtola
Use C++ replace
m
e
nt for m
d
_l
o
gging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Tee
m
u
Murtola
Bas
i
c C++
logging interface
commit
|
commitdiff
|
tree
2016-05-31
T
eemu Murtola
Imp
r
ove make_ndx help text
commit
|
commitdiff
|
tree
2016-05-25
Teemu M
u
r
t
ola
S
upport
for r
e
al MPI unit tests
commit
|
commitdiff
|
tree
2016-05-24
Teem
u
Murtola
Tests for sin
g
le-
r
ank thread a
f
fini
t
y
s
etting
commit
|
commitdiff
|
tree
2016-05-21
Tee
m
u Murtola
Pass number of local t
h
reads t
o
thread a
f
fin
i
ty
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Mu
r
tol
a
Allow creating mock H
a
rdware
T
op
o
log
y
objects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtol
a
Use only Hardwa
r
eTopo
l
ogy for th
r
ea
d
affinity
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
M
u
rtola
Merg
e
branch release-201
6
commit
|
commitdiff
|
tree
next