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Fix duplicate warning
2016-05-08
Tee
m
u Mur
t
ola
Supp
o
rt for OpenCL CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu M
u
rtola
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-05-05
T
ee
m
u
Murtol
a
Make Sphin
x
build silent for version
1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu
Murt
o
l
a
M
a
rk opt
i
o
n
a
l input/output files i
n
gmx order
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Use HardwareTopolo
g
y to se
t
nth
r
eads_hw_
a
vail
commit
|
commitdiff
|
tree
2016-04-28
Teem
u
Murtola
Re
m
o
v
e
gmx_
h
w_info_t::ncore
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u Murtola
Improve
r
e
lease wo
r
k
fl
o
w testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Disable m
u
ltiple ranks for non-MPI uni
t
tes
t
s
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
r
tola
Fix issues wit
h
failing thr
e
ad aff
i
ni
t
y setting
commit
|
commitdiff
|
tree
2016-04-27
T
eemu Murtola
Merge "Merge branch release
-
5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu
Murt
o
l
a
Make thread affini
t
y
failures a
l
ways
e
nd up
in log
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murto
l
a
Make
includesorter
.
p
y work
w
i
th Dox
y
ge
n
1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtol
a
Fix error reporting for docume
n
ta
t
ion build
commit
|
commitdiff
|
tree
2016-03-28
Teemu
M
u
r
t
ola
More sup
p
ort for release wor
k
flow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murto
l
a
Ig
n
ore empty GMXLIB
commit
|
commitdiff
|
tree
2016-03-14
Teemu M
u
rtola
Add
t
ests fo
r
e
mpty strin
g
s in r
e
fdata
commit
|
commitdiff
|
tree
2016-03-13
Teemu M
u
rto
l
a
S
u
pport
r
eplacing solve
n
t in insert-molecu
l
es
commit
|
commitdiff
|
tree
2016-02-01
Tee
m
u Murtola
Handl
e
p
d
binfo in At
o
msBuilder
commit
|
commitdiff
|
tree
2016-01-28
Teemu Murt
o
la
Up
d
ate build scr
i
pts
t
o
r
eleng ch
a
nges
commit
|
commitdiff
|
tree
2016-01-24
Teem
u
Mu
r
tola
Do
c
ument limit
a
tions on 32-bit L
i
nux
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u
M
urto
l
a
Make GMX_
M
PI always defined to
0
/1
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murtola
Move flags out of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remove historical times from t_tr
x
fra
m
e
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murtola
Support passing tarball MD5 f
o
r webpage build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtol
a
Re
m
o
v
e vmdp
l
ugin
f
rom t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Teemu Murtola
Convert more config
.
h
defines to
0
/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support
t
rajectory analysis with
any atom subset
commit
|
commitdiff
|
tree
2016-01-10
T
e
e
m
u
M
ur
t
o
l
a
Sup
p
ort fra
m
es with atom subs
e
ts
i
n selecti
o
ns
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Su
p
p
ort arbitrary subset
tr
a
ject
o
ri
e
s
i
n
poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Make file
n
ames
i
n
fatal
error m
e
ssages mo
r
e robus
t
commit
|
commitdiff
|
tree
2016-01-10
T
e
e
mu Murtol
a
Do
n
ot wa
r
n a
b
o
ut missing O
p
enMP with GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
More c
o
nfig
.
h macros
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ola
Conv
e
rt some
config
.
h macro
s
to use
0
/1
commit
|
commitdiff
|
tree
2016-01-05
T
eem
u
Murtola
U
pdat
e
p
a
ckaging build
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtola
Report used
de
f
ine
s
i
n
check-source
commit
|
commitdiff
|
tree
2015-12-29
Teemu
Murtola
Packa
g
i
ng build script for we
b
site
commit
|
commitdiff
|
tree
2015-12-29
Teem
u
Murtola
Reduce
i
nput
r
ec
.
h
dependenci
e
s
commit
|
commitdiff
|
tree
2015-12-27
Teemu Mur
t
ol
a
Improve
t
ext
w
riting in
help output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Source packa
g
ing
w
i
t
h
n
ew
rele
n
g
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Further vec
.
h c
l
ea
n
up
commit
|
commitdiff
|
tree
2015-12-26
Teemu Murto
l
a
Cle
a
n up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
T
eemu Murtola
Add functi
o
nality
t
o TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Teem
u
M
urtola
F
i
x
m
o
st warni
n
gs with Doxyg
e
n 1
.
8
.
1
0
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murt
o
la
Update versioning for n
e
w scheme
commit
|
commitdiff
|
tree
2015-12-16
Te
e
mu Murtola
Move cal
c
g
rid
.
*
to fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Mov
e
main
.
*,
s
plitter
.
*, gmx_om
p
_nth
r
e
a
ds
.
* to
mdlib
commit
|
commitdiff
|
tree
2015-12-15
T
e
e
mu Murtol
a
Move readinp
.
*
a
n
d warn
i
np
.
* to f
i
l
e
io/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move
hard
w
are detection
to hardware/
commit
|
commitdiff
|
tree
2015-12-15
T
eemu Murtola
Move som
e
mdru
n
code out of gmx
l
ib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
M
ov
e
gpu
_
uti
l
s etc
.
out o
f
gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Te
e
mu M
u
rtol
a
Install baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Murto
l
a
C
reate separate module f
o
r
trajectory data
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
M
o
ve disre
.
* and ori
r
es
.
*
t
o
list
e
d-forces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move ifunc
.
*
to
t
op
o
logy/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
M
ove put_a
t
oms_in_b
o
x_omp() t
o
sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu
Murt
o
la
Remo
v
e to
p
o
lo
g
y -> fileio
dependency
commit
|
commitdiff
|
tree
2015-12-11
Teemu
Murt
o
la
Merge "Merge
b
ranch 'origin/relea
s
e-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Mur
t
ola
Split txt
d
ump
.
*, pa
r
t 2
commit
|
commitdiff
|
tree
2015-12-09
Teem
u
Mur
t
o
l
a
Split txtdump
.
*,
pa
r
t 1
commit
|
commitdiff
|
tree
2015-12-03
Tee
m
u Mu
r
tola
Move strdb
.
* to utilit
y
/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Mur
t
ola
Move filenm
.
* to command
l
ine
commit
|
commitdiff
|
tree
2015-12-02
Teemu M
u
rto
l
a
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murtola
Remove topology ->
m
dtyp
e
s
d
e
p
en
d
ency
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murtola
Remove obsolete
r
eferenc
e
s
to legacyheade
r
s/
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
Merg
e
remai
n
i
ng legacy
h
eader
s
/t
y
p
e
s/ to mdty
p
es/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move
ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murto
l
a
Move force_
f
lags
.
h to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
libgromacs CMake source fi
l
e man
a
gement cle
a
n
up
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Mo
v
e
hardware
inf
o
structs
t
o hard
w
a
r
e/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
Clean up some se
l
e
c
tion co
d
e
commit
|
commitdiff
|
tree
2015-11-23
T
eemu Murtola
Move precision detection symbols
t
o basever
s
ion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Tee
m
u
M
ur
t
ola
Remove correla
t
io
n
func
t
i
o
n
s -> mdtype
s
depen
d
ency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
U
se v
.
data() instead o
f
&v[0] for
C
inte
r
op
commit
|
commitdiff
|
tree
2015-11-15
Teemu Mu
r
tola
Add EnumOption with support fo
r
pro
p
er enum t
y
p
e
s
commit
|
commitdiff
|
tree
2015-11-15
Teemu
M
u
r
tola
Fix reporting of unuse
d
cycle sup
p
ressi
o
ns
commit
|
commitdiff
|
tree
2015-11-14
Teemu
Murtola
Move n
e
twork
.
h to gm
x
lib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtol
a
Move
gmx_ga
2
la
.
h to
dom
d
ec/
commit
|
commitdiff
|
tree
2015-11-13
Te
e
m
u
Murtola
Remove t
_
c
o
mm
r
e
c
d
e
pendency from cmdlineini
t
.
cp
p
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Move g
m
x_detect_hardwa
r
e
.
h
to
g
mx
l
ib
/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murto
l
a
Mov
e
n
o
nbonded
.
h
to gmxlib/nonb
o
nded
/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murto
l
a
L
et u
s
e
rs build witho
u
t compi
l
er w
a
r
n
i
n
g
s
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murt
o
la
Merge t
y
pes/nsgrid
.
h in
t
o n
s
g
r
id
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Repo
r
t unu
s
ed cycl
e
suppressi
o
ns
commit
|
commitdiff
|
tree
2015-11-11
Teemu M
u
rto
l
a
S
u
p
por
t
i
n
spe
c
ting exp
e
cted e
r
r
o
r messages
in t
e
sts
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Rem
o
v
e buil
d
syst
e
m for boost
commit
|
commitdiff
|
tree
2015-11-10
Teemu
Murtola
Remove
remai
n
ing boost depe
n
dencies
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu Murtola
Remove misc
.
co
p
yr
i
te
.
h f
u
nct
i
on
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Move gmx_omp_nthreads
.
h and gmx_thread_a
f
finity
.
h
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
T
eemu Mu
r
t
o
la
Mo
v
e PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move ns
.
h
a
nd
nsgrid
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Te
e
mu Murtola
Move fo
r
ce
.
h
a
nd vsite
.
h int
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu Mu
r
to
l
a
M
ov
e
t
y
p
e
s
/rgb
.
h
t
o
f
i
l
eio/
commit
|
commitdiff
|
tree
2015-11-04
Teem
u
Murt
o
la
Me
r
ge
"Merge bra
n
ch
release-5-1"
commit
|
commitdiff
|
tree
2015-11-03
Tee
m
u Murtola
Update build script
s
to m
a
tch
r
e
l
e
n
g
re
f
actoring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace boost::exception_ptr wit
h
std::exception_ptr
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
urtola
Remove re
m
ainin
g
s
c
op
e
d
_
ptrs
commit
|
commitdiff
|
tree
2015-11-01
T
e
e
mu Murtola
Remove
more scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-28
T
e
e
mu Murtola
Remove unused Traje
c
toryAnalysisMod
u
l
e
cod
e
commit
|
commitdiff
|
tree
2015-10-27
Tee
m
u
Murtola
Additional checks for s
e
lecti
o
n inpu
t
commit
|
commitdiff
|
tree
2015-10-26
Teemu M
u
rtola
Remove som
e
boost::s
c
oped_
p
tr uses
commit
|
commitdiff
|
tree
next