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Use gmx_mtop_t in selections, part 3
2016-10-14
Teemu Murt
o
la
Use gmx_mtop_t
i
n se
l
e
ctions, part 3
commit
|
commitdiff
|
tree
2016-10-14
Teemu
M
urtola
Use gmx_
m
to
p
_t in selections, part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Use gmx_mto
p
_t
in selections,
part 2
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Add back-m
a
p
p
ing to
Ke
y
ValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-13
Tee
m
u
M
urtola
Upd
a
te bundled
TNG
commit
|
commitdiff
|
tree
2016-10-13
Teemu Mu
r
t
ola
Ge
t
ter for m
a
p
ped paths
f
rom KeyValueTreeTransf
o
rm
commit
|
commitdiff
|
tree
2016-10-12
Teemu Murtola
Use gmx_
m
top_t
i
n se
l
ectio
n
s, par
t
1
commit
|
commitdiff
|
tree
2016-10-12
Teemu M
u
rt
o
la
Wrap s
e
l
.
method e
v
al
u
ation par
a
meters t
o
s
truc
t
commit
|
commitdiff
|
tree
2016-10-11
T
e
em
u
Murtol
a
Support concu
r
re
n
t
t_topology and gmx_mtop_t
us
e
commit
|
commitdiff
|
tree
2016-10-11
T
e
em
u
Murtola
Check ato
m
mass availability in
selections
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Supp
o
rt
dif
f
er
e
nt key ma
t
c
hing
in KeyV
a
lueTreeTransform
commit
|
commitdiff
|
tree
2016-10-05
Teemu
Murto
l
a
Merge "Merge branch release-5-1 i
n
to release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu
Mu
r
tola
F
i
x default ni
c
e leve
l
in mdrun-only buil
d
commit
|
commitdiff
|
tree
2016-09-12
T
eemu Murtola
Fix var
i
o
us me
m
ory lea
k
s
commit
|
commitdiff
|
tree
2016-09-07
Tee
m
u Murt
o
l
a
Clean up CTest test
m
a
n
a
geme
n
t
commit
|
commitdiff
|
tree
2016-08-30
Teemu Murtola
Basi
c
sup
p
ort
f
or
t
r
ansfo
r
ming KeyV
a
lueTrees
commit
|
commitdiff
|
tree
2016-08-27
Teemu
Mur
t
ola
Support Key
V
alueTree obje
c
ts
in refdata
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
Check for unuse
d
refdata
v
alues
commit
|
commitdiff
|
tree
2016-08-18
Te
e
mu Murtol
a
Generic structured key-val
u
e tre
e
fo
r
op
t
ions
commit
|
commitdiff
|
tree
2016-08-18
Teemu Murtola
S
u
pport f
o
r non-string option value assignment
commit
|
commitdiff
|
tree
2016-08-17
Teemu Mu
r
t
o
la
Basic supp
o
rt fo
r
a
rr
a
y
-
of-structs in options
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
G
e
neralize and simp
l
ify option value storage
commit
|
commitdiff
|
tree
2016-08-17
Teemu Murtola
G
e
neral
i
ze option secti
o
n interna
l
s
commit
|
commitdiff
|
tree
2016-08-17
Teem
u
Murtola
R
e
implement subsections in
Options
commit
|
commitdiff
|
tree
2016-08-04
T
eemu Murtola
Fix/imp
r
ove doc lin
k
s
i
n template/README
commit
|
commitdiff
|
tree
2016-08-01
T
e
emu
Murtola
Function
to s
p
lit delimited str
i
ngs
commit
|
commitdiff
|
tree
2016-07-14
Teemu
Murtola
Use newe
r
gcc for coverage
commit
|
commitdiff
|
tree
2016-07-07
Teem
u
Mu
r
tola
C
h
ang
e
handling for
m
issi
n
g releng docs
commit
|
commitdiff
|
tree
2016-06-30
Teemu Murtola
Extract strin
g
parsing rou
t
in
e
s to
u
ti
l
i
ty
commit
|
commitdiff
|
tree
2016-06-28
T
e
e
m
u
Murtola
Split
u
p compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
Fac
t
ory f
o
r creating t_inputr
e
c
commit
|
commitdiff
|
tree
2016-06-01
T
e
em
u
Murtola
Use C++ replacem
e
nt f
o
r md_logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
Basic C++ lo
g
ging inter
f
a
ce
commit
|
commitdiff
|
tree
2016-05-31
T
e
emu Murto
l
a
Improve mak
e
_ndx help text
commit
|
commitdiff
|
tree
2016-05-25
Teemu Murtol
a
Support f
o
r
re
a
l MPI uni
t
tests
commit
|
commitdiff
|
tree
2016-05-24
Te
e
mu Mu
r
tola
T
e
sts for single-ra
n
k
thread affinity set
t
i
ng
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu Mur
t
ola
Pass number of l
o
cal t
h
re
a
ds to
t
hread affin
i
ty
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtol
a
A
l
low creat
i
ng mock HardwareTopology objects
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rtola
Use only HardwareTopology for thread
aff
i
n
ity
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Murto
l
a
Mer
g
e br
a
nc
h
release-20
1
6
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murt
o
la
Bump version numbers for 2017
d
evelopment
commit
|
commitdiff
|
tree
2016-05-17
T
e
em
u
Murt
o
la
Fi
x
some thread a
f
finity cases
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Additiona
l
Jenkins docum
e
ntatio
n
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Include releng documentation
t
o de
v
eloper guide
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murtol
a
Support for O
p
enCL CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Merge bran
c
h r
e
lea
s
e-5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu
M
urt
o
la
Make
S
phinx build silent
f
or v
e
rsion 1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu M
u
rtola
Mark optional input/output
files in gm
x
or
d
er
commit
|
commitdiff
|
tree
2016-04-28
Te
e
mu
Murtola
U
s
e HardwareTopology to set nthr
e
ads_
h
w_avail
commit
|
commitdiff
|
tree
2016-04-28
T
eemu Murtola
Re
m
ove gmx_hw_
i
n
f
o
_
t
:
:ncore
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
I
m
prove release workflow te
s
ti
n
g
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mu
r
tola
Disable m
u
ltiple rank
s
for non-MPI unit te
s
t
s
commit
|
commitdiff
|
tree
2016-04-27
T
e
emu Murto
l
a
F
i
x is
s
ues
w
ith fa
i
ling thread affinity
setting
commit
|
commitdiff
|
tree
2016-04-27
Te
e
mu Mur
t
ola
Merge "Merge branch r
e
lease
-
5
-
1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu
M
u
rtola
Make
thread affinity
f
a
i
lures always end u
p
i
n lo
g
commit
|
commitdiff
|
tree
2016-03-30
T
eemu Murtola
Make i
n
cludesorte
r
.
p
y work with
Doxyge
n
1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Fix error
repor
t
ing for
doc
u
mentation build
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murtola
More suppo
r
t fo
r
relea
s
e
w
orkflow
commit
|
commitdiff
|
tree
2016-03-26
Tee
m
u Murtol
a
Ign
o
re
e
mpty GMXL
I
B
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murtola
Add tests for e
m
p
ty strings in refda
t
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Mur
t
ola
Support
replacing
solvent in insert-mole
c
u
l
es
commit
|
commitdiff
|
tree
2016-02-01
Teemu
Mur
t
ola
Handle pdbinfo
i
n AtomsBuilder
commit
|
commitdiff
|
tree
2016-01-28
Teemu
M
u
rtola
Update bui
l
d scripts to releng chang
e
s
commit
|
commitdiff
|
tree
2016-01-24
T
e
emu
M
u
rt
o
la
D
o
cument limit
a
tions on
3
2-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murt
o
la
Make GM
X
_MPI always define
d
to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Mo
v
e
flags out
of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teem
u
M
u
rto
l
a
Remove histori
c
al time
s
from t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mu
r
tola
Support passing tar
b
a
l
l MD5 for webpage
b
u
ild
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtol
a
Remove vmdplugi
n
fr
o
m t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Tee
m
u Murtol
a
Convert more config
.
h
d
efi
n
e
s
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
u
r
tola
S
upport trajectory analy
s
is with a
n
y
at
o
m subs
e
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rtola
Sup
p
ort fr
a
mes wi
t
h atom subse
t
s in s
e
lections
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mu
r
tola
Support a
r
bitr
a
ry subset traject
o
r
i
e
s
in poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u Murtola
Make file n
a
mes in fatal
err
o
r mes
s
a
g
es more robust
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murtola
Do not warn about
m
issing OpenMP wi
t
h GM
X
_GPU=O
F
F
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murtola
More c
o
n
f
i
g
.
h macros
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
C
onvert some config
.
h
ma
c
ros to u
s
e
0
/
1
commit
|
commitdiff
|
tree
2016-01-05
T
e
emu Murtola
U
pdat
e
packaging
b
u
ild
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtola
Report use
d
defines in check-source
commit
|
commitdiff
|
tree
2015-12-29
T
e
e
mu M
u
rtola
Pa
c
kaging build s
c
ript for web site
commit
|
commitdiff
|
tree
2015-12-29
T
e
em
u
Murtola
Redu
c
e inputrec
.
h
dependencies
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
I
m
prove text writing in
help
o
utput
commit
|
commitdiff
|
tree
2015-12-27
Teemu
M
urtola
Source packaging with ne
w
releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu
Murtola
Further vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Te
e
mu
M
u
rtol
a
Cle
a
n up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Te
e
mu
M
urtola
Ad
d
functio
n
ality
to
T
e
x
tWr
i
t
er
commit
|
commitdiff
|
tree
2015-12-20
Te
e
m
u Murtola
Fix mos
t
warnings with Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Mu
r
tola
Update
v
ersioni
n
g for new
scheme
commit
|
commitdiff
|
tree
2015-12-16
Te
e
mu
M
urtola
Move calcgrid
.
* to ff
t
/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move mai
n
.
*, splitter
.
*
, gmx_omp_nt
h
re
a
ds
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move re
a
dinp
.
* and warninp
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
l
a
Move hardware detecti
o
n
to har
d
ware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
la
M
o
ve so
m
e mdrun
c
o
d
e ou
t
of gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move gp
u
_utils etc
.
out of g
m
xlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Insta
l
l
b
aseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Mu
r
tola
C
reate
separate module for tr
a
jectory data
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
M
u
rtola
Move disre
.
* and orires
.
* to l
i
sted-
f
o
rces/
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Murt
o
la
Mo
v
e if
u
nc
.
* to to
p
ology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
u
rtola
Move put_atoms_in_box_omp()
to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murtola
Remove topology -> fi
l
eio depend
e
ncy
commit
|
commitdiff
|
tree
next