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Use gmx_mtop_t in selections, part 2
2016-10-13
T
eemu Murtola
Use
g
mx_mtop_
t
i
n
sele
c
t
ions,
p
art 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Add
back
-
mapping to KeyValue
T
r
e
e
T
ransform
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Up
d
ate bu
n
dled TNG
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Getter for mapped paths from KeyVal
u
e
TreeTrans
f
orm
commit
|
commitdiff
|
tree
2016-10-12
Teemu Mur
t
ola
Use gmx
_
mtop_t in se
l
ectio
n
s, p
a
rt 1
commit
|
commitdiff
|
tree
2016-10-12
Tee
m
u Murtola
Wrap sel
.
method evaluation parameters
to
s
truct
commit
|
commitdiff
|
tree
2016-10-11
Teemu Mur
t
ol
a
S
upport c
o
n
c
ur
r
en
t
t_topology and gmx_mtop_t use
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murto
l
a
Check
a
t
om
m
a
s
s
a
vailabilit
y
in
s
elect
i
ons
commit
|
commitdiff
|
tree
2016-10-05
Teem
u
Murtola
Support d
i
fferent key
m
atching in KeyVa
l
ueTree
T
r
ansform
commit
|
commitdiff
|
tree
2016-10-05
Teemu Mur
t
o
l
a
M
erge
"M
e
rge branch release-
5
-1 into release-20
1
6"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murtol
a
F
ix de
f
ault
nice level in
m
dru
n
-only build
commit
|
commitdiff
|
tree
2016-09-12
Teemu Mu
r
tola
Fix
v
a
r
io
u
s memor
y
leaks
commit
|
commitdiff
|
tree
2016-09-07
Teemu Murtola
Cl
e
an up CTest
t
e
s
t manage
m
ent
commit
|
commitdiff
|
tree
2016-08-30
Te
e
mu
Murtola
Bas
i
c
suppor
t
fo
r
transforming
KeyValue
T
re
e
s
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murtola
S
upport
K
eyValueTree
o
b
jects in refdata
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Check
f
or unused ref
d
ata v
a
lues
commit
|
commitdiff
|
tree
2016-08-18
Tee
m
u Murtola
Generic structured
k
ey-
v
alue
tree for options
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtol
a
S
u
pp
o
rt f
o
r non-
s
t
r
i
ng option
value assignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
Basic suppor
t
f
or
a
r
r
a
y
-of-
s
truc
t
s
i
n options
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murt
o
l
a
Gen
e
rali
z
e and
s
im
p
l
i
fy
option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
G
e
nerali
z
e option section in
t
e
r
nals
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
tola
Reimplement su
b
sec
t
ions
in Op
t
ions
commit
|
commitdiff
|
tree
2016-08-04
Teem
u
M
u
rtol
a
Fix/improve doc li
n
ks
in template/README
commit
|
commitdiff
|
tree
2016-08-01
Te
e
mu Murtola
Func
t
ion to spl
i
t delimited strings
commit
|
commitdiff
|
tree
2016-07-14
Teemu
M
urtola
Use newer
gcc fo
r
cover
a
g
e
commit
|
commitdiff
|
tree
2016-07-07
Teemu Mu
r
tola
Ch
a
nge handling
for missing releng docs
commit
|
commitdiff
|
tree
2016-06-30
Teem
u
Murto
l
a
Extract
string parsing routine
s
to utili
t
y
commit
|
commitdiff
|
tree
2016-06-28
Te
e
mu Murtola
Split
u
p c
o
mpare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
F
actor
y
for creating t_i
n
put
r
e
c
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
U
s
e
C++ r
e
p
l
acemen
t
fo
r
md_logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
Basic C++ logg
i
ng inte
r
face
commit
|
commitdiff
|
tree
2016-05-31
T
e
e
m
u
Murtola
Improve make_ndx help
text
commit
|
commitdiff
|
tree
2016-05-25
Te
e
mu Murtola
Supp
o
rt fo
r
real MPI unit tests
commit
|
commitdiff
|
tree
2016-05-24
T
e
emu
M
ur
t
ola
Test
s
for singl
e
-rank th
r
e
ad affinity
setting
commit
|
commitdiff
|
tree
2016-05-21
Teemu
Murtola
P
a
s
s n
u
mb
e
r of loca
l
threads to thread
a
ffinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rtola
A
l
low creati
n
g
mock H
a
rdwa
r
eTo
p
ology objects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Use only Ha
r
dwareT
o
pology for thread a
f
finit
y
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mu
r
t
o
l
a
Merge branch
r
eleas
e
-
2016
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu M
u
rtola
Bump version nu
m
bers for 2017
d
e
v
elopment
commit
|
commitdiff
|
tree
2016-05-17
T
eemu
Murtola
Fix so
m
e
thr
e
ad affinity cases
commit
|
commitdiff
|
tree
2016-05-10
Tee
m
u Murtola
Add
i
tional Je
n
kin
s
documentati
o
n
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Inclu
d
e releng
documenta
t
i
o
n
t
o develop
e
r gui
d
e
commit
|
commitdiff
|
tree
2016-05-08
Tee
m
u Murtola
Support
f
or OpenCL
C
I
buil
d
s
commit
|
commitdiff
|
tree
2016-05-05
Teem
u
Murtola
Merge branch
r
el
e
a
s
e-5-1
commit
|
commitdiff
|
tree
2016-05-05
Te
e
mu Mu
r
tola
M
a
k
e Sphinx b
u
il
d
sil
e
nt for vers
i
on 1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu
M
urtola
Mark optional input
/
output files in gmx
o
rder
commit
|
commitdiff
|
tree
2016-04-28
T
e
e
mu M
u
r
t
ola
Use HardwareTopology to set nthreads_hw_av
a
il
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Remove gmx_hw_info_t::ncore
commit
|
commitdiff
|
tree
2016-04-27
Teem
u
Murtola
I
m
prov
e
release w
o
r
kflow
testing
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Mur
t
ola
D
isable mu
l
tiple ranks for
non-
M
PI uni
t
tests
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
rtola
F
ix
issues
with f
a
iling thread affi
n
ity s
e
tting
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u Murtola
Merge
"
Merge b
r
anch release-
5
-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu
Murtola
M
ake
thre
a
d affinity fail
u
r
e
s always end
u
p in lo
g
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
M
ake includeso
r
ter
.
p
y
work wi
t
h Doxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu
M
urtol
a
Fix erro
r
reporting for docu
m
entation buil
d
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murtola
More s
u
pport fo
r
release
w
orkflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Mur
t
ola
I
gnore empty GMXL
I
B
commit
|
commitdiff
|
tree
2016-03-14
Teemu M
u
rtola
Add tests f
o
r
empty stri
n
gs in refdat
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtola
Supp
o
rt replaci
n
g solv
e
nt in insert-m
o
le
c
ules
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murtola
Handle pdbinfo in AtomsBuilder
commit
|
commitdiff
|
tree
2016-01-28
Teem
u
Murtola
U
pdate build scripts to releng changes
commit
|
commitdiff
|
tree
2016-01-24
Teemu Murtola
Docu
m
ent limitations o
n
32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murto
l
a
Make GMX_MPI always d
e
fined t
o
0/1
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Mu
r
to
l
a
Mov
e
flags out of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murt
o
la
Remov
e
hi
s
tor
i
cal times from t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murt
o
la
Suppor
t
passing tarball M
D
5 for webp
a
ge build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mu
r
tola
Remove vmdplugin fro
m
t_
t
rxframe
commit
|
commitdiff
|
tree
2016-01-11
Te
e
mu Murtola
C
o
nvert more confi
g
.
h
d
e
fines to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support
tr
a
jectory a
n
alys
i
s with any atom
subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Su
p
port
f
rames
w
ith at
o
m subsets in selections
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu
Murtola
Support arbitrary subset trajectories in pos
c
a
lc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu
Murtola
Make fi
l
e
nam
e
s
i
n fatal error
messa
g
es more r
o
b
u
st
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do not w
a
rn about missi
n
g
O
penMP wi
t
h GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
o
l
a
Mo
r
e confi
g
.
h macros t
o
0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtol
a
Convert some
con
f
ig
.
h macro
s
to use 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu
M
u
r
tola
Update packaging
build
commit
|
commitdiff
|
tree
2015-12-31
Te
e
mu Murto
l
a
Rep
o
rt used defines in ch
e
ck-s
o
urce
commit
|
commitdiff
|
tree
2015-12-29
Teemu Mur
t
ola
P
a
ckaging build scr
i
pt for
w
eb si
t
e
commit
|
commitdiff
|
tree
2015-12-29
Teemu
Murtola
Reduce
i
n
p
utrec
.
h dependenc
i
es
commit
|
commitdiff
|
tree
2015-12-27
T
eem
u
Mur
t
ola
Improve text w
r
i
ti
n
g
i
n help
o
utput
commit
|
commitdiff
|
tree
2015-12-27
Teemu M
u
rtola
Source
packaging with new
releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
F
urt
h
e
r vec
.
h c
l
e
an
u
p
commit
|
commitdiff
|
tree
2015-12-26
Teem
u
Mur
t
ola
Clean up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
T
eemu Murtola
Add funct
i
onal
i
ty to TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Murtola
F
i
x
m
ost
warnings with Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtol
a
Update versioning
for new scheme
commit
|
commitdiff
|
tree
2015-12-16
T
e
e
m
u
M
urtola
M
o
ve cal
c
grid
.
*
t
o fft/
commit
|
commitdiff
|
tree
2015-12-15
Te
e
mu Murtola
Mo
v
e main
.
*, splitte
r
.
*, gmx
_
o
m
p_nthreads
.
*
to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Te
e
m
u
Mur
t
o
la
Move re
a
dinp
.
* and warnin
p
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
Murtola
Move hardware d
e
tection t
o
hardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move
some mdrun code out of
g
mxli
b
/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move gpu_uti
l
s et
c
.
o
ut of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teem
u
M
u
r
t
ola
I
n
st
a
ll baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
T
eemu
Murtola
Cre
a
te separa
t
e module
for tr
a
je
c
tory data
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Mu
r
tola
Move
d
isre
.
*
a
nd orires
.
*
to
l
i
s
ted-f
o
r
c
es/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtol
a
Move ifunc
.
* to
t
opo
l
ogy/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move put_atoms_in_bo
x
_omp
(
) to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Remove topology
-
> fileio depen
d
ency
commit
|
commitdiff
|
tree
2015-12-11
Teemu Murtola
Merge
"Merge b
r
anch '
o
rigin/rel
e
as
e
-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murt
o
la
Spli
t
txtdump
.
*, part 2
commit
|
commitdiff
|
tree
next