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Allow creating mock HardwareTopology objects
2016-05-21
Teemu
M
urtola
Al
l
ow c
r
e
a
ting mock Ha
r
dwareTopo
l
o
gy
obj
e
cts
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Use only H
a
rdwareTopology
f
o
r thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murt
o
l
a
Merge
branc
h
re
l
ease-2016
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Bump v
e
rsio
n
n
u
mbe
r
s f
o
r 2017 development
commit
|
commitdiff
|
tree
2016-05-17
Te
e
mu Murtola
Fix some thread affinity cases
commit
|
commitdiff
|
tree
2016-05-10
Teem
u
Murtola
Addi
t
io
n
al Jenkins
document
a
ti
o
n
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murt
o
la
Include rel
e
ng
d
ocum
e
n
t
ation
to devel
o
per g
u
id
e
commit
|
commitdiff
|
tree
2016-05-08
Teem
u
Murtola
S
u
ppo
r
t for OpenCL
C
I builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murto
l
a
Merg
e
br
a
nch release-5-1
commit
|
commitdiff
|
tree
2016-05-05
T
e
em
u
Murtola
Make Sphinx build silent for version 1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu M
u
rt
o
la
Mar
k
optional
input/o
u
tp
u
t
fil
e
s in gmx order
commit
|
commitdiff
|
tree
2016-04-28
T
eemu
Murtola
Us
e
Hard
w
areTopology to
set nthr
e
a
d
s_hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Teem
u
Murtola
Remove gmx
_
hw_info_t::n
c
o
re
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u Murtola
Improve release workflow testing
commit
|
commitdiff
|
tree
2016-04-27
Te
e
mu M
u
rtola
D
isabl
e
multiple r
a
nks for non-MPI uni
t
tests
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mu
r
tola
Fix
i
ssues with f
a
ili
n
g thread affinity set
t
ing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mu
r
tola
Merge "Merge
branc
h
release
-
5-1"
commit
|
commitdiff
|
tree
2016-04-18
T
e
e
m
u
Murtola
Make threa
d
affini
t
y failure
s
a
l
w
ays end
up in log
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Make includesor
t
er
.
py work wit
h
Doxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Te
e
m
u
M
urtola
Fix e
r
ror reporti
n
g for docu
m
ent
a
t
i
on
b
u
i
l
d
commit
|
commitdiff
|
tree
2016-03-28
Teemu Mur
t
ol
a
More
s
u
p
port for release
w
orkflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murtola
Ig
n
o
r
e empty
GMXLIB
commit
|
commitdiff
|
tree
2016-03-14
T
ee
m
u
M
urtola
Add te
s
ts for em
p
ty strings in re
f
dat
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtola
Support replacing
solvent in
insert-mole
c
ules
commit
|
commitdiff
|
tree
2016-02-01
Teemu Murt
o
l
a
Handle pdbin
f
o in Atoms
B
u
i
lder
commit
|
commitdiff
|
tree
2016-01-28
Teemu
M
urto
l
a
Update build s
c
ripts to r
e
len
g
cha
n
ges
commit
|
commitdiff
|
tree
2016-01-24
Teemu Murtola
Document limitati
o
ns o
n
32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
T
e
em
u
M
u
r
tola
Ma
k
e
G
MX_MPI always defi
n
ed t
o
0/
1
commit
|
commitdiff
|
tree
2016-01-12
Teem
u
Murtola
Move flags out of
t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mu
r
t
o
la
Rem
o
ve
h
i
storical times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Supp
o
rt
p
assing t
a
r
b
all
MD5 for web
p
a
ge
b
uild
commit
|
commitdiff
|
tree
2016-01-12
T
e
e
mu Murto
l
a
Remove vmdplugin from t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Te
e
m
u
Murtola
Convert more conf
i
g
.
h de
f
ines to 0/1
commit
|
commitdiff
|
tree
2016-01-10
T
eem
u
M
urtola
Support t
r
ajectory analysis wit
h
any
a
to
m
subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Suppor
t
frames with
a
tom subsets in selections
commit
|
commitdiff
|
tree
2016-01-10
T
eem
u
Murtola
S
uppor
t
arbit
r
ary s
u
bset trajectories
in
p
oscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
T
e
e
mu Murto
l
a
Make
f
ile names in fatal error messag
e
s
more
robu
s
t
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murtola
Do
n
ot war
n
about m
i
s
s
ing OpenMP with GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
T
ee
m
u Murtola
Mor
e
c
onfig
.
h macros to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ol
a
Convert some
config
.
h macros
to use
0/1
commit
|
commitdiff
|
tree
2016-01-05
Teem
u
M
u
rtola
U
p
date packaging build
commit
|
commitdiff
|
tree
2015-12-31
Teem
u
Mu
r
tola
Report used defines in check-sour
c
e
commit
|
commitdiff
|
tree
2015-12-29
T
e
e
mu
Mu
r
t
ola
Pack
a
ging bui
l
d s
c
ript
f
o
r w
e
b site
commit
|
commitdiff
|
tree
2015-12-29
T
e
emu M
u
rtola
Red
u
ce inputrec
.
h dependencie
s
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u Murto
l
a
Im
p
rove text wr
i
ting in help output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murto
l
a
Source packaging with new releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtol
a
Furthe
r
v
e
c
.
h clean
u
p
commit
|
commitdiff
|
tree
2015-12-26
Teemu Murtola
Cle
a
n
u
p
v
ec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu Murtola
Add functional
i
ty to TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Murtola
Fi
x
m
o
st war
n
ings with
D
oxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teem
u
Murtola
Update versi
o
ning for
n
ew sc
h
eme
commit
|
commitdiff
|
tree
2015-12-16
T
e
emu Murtola
Move
calcgr
i
d
.
* to ff
t
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
Mur
t
ola
Move main
.
*, splitter
.
*, gmx_omp_nthreads
.
*
t
o mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murto
l
a
Mo
v
e readinp
.
*
a
n
d
warninp
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
u
rtola
Move hardware detect
i
o
n
t
o
hardwa
r
e/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Mov
e
some mdrun code
o
u
t of
gm
x
li
b
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
l
a
Move
gpu_
u
tils etc
.
o
ut of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install basever
s
ion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murt
o
la
Create separate module for t
r
ajectory data
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u Murtola
Move disre
.
*
a
nd orires
.
* to listed-forces/
commit
|
commitdiff
|
tree
2015-12-12
T
e
e
m
u M
u
rtol
a
M
o
ve ifu
n
c
.
* to
t
opo
l
o
gy/
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
Move
put_atoms_in_box
_
omp() to sim_ut
i
l
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
urto
l
a
R
emove
t
opo
l
o
g
y -> f
i
leio
d
ependen
c
y
commit
|
commitdiff
|
tree
2015-12-11
Teemu Murtola
Merge "Mer
g
e
b
ranch 'ori
g
in/relea
s
e
-5-1'
"
commit
|
commitdiff
|
tree
2015-12-09
Tee
m
u
Murtola
Spl
i
t txtdum
p
.
*, par
t
2
commit
|
commitdiff
|
tree
2015-12-09
T
ee
m
u Murtola
S
plit txtdump
.
*
,
part 1
commit
|
commitdiff
|
tree
2015-12-03
T
e
emu Murtol
a
Move
s
t
rdb
.
* to utility/
commit
|
commitdiff
|
tree
2015-12-03
T
e
emu
M
urtola
Move filenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-12-02
Teemu Mu
r
tola
Spl
i
t filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Rem
o
ve
topology -> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remove ob
s
olete references
t
o l
e
gacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
e
r
ge rem
a
i
ning leg
a
cyhea
d
ers/ty
p
e
s/ to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
tola
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
ol
a
M
o
ve f
o
rce_flags
.
h to
mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
libgroma
c
s CMake s
o
urce file
management cleanu
p
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murt
o
l
a
Move hardware
info
stru
c
t
s
to har
d
ware/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Mu
r
tola
Clean up some sel
e
cti
o
n
c
ode
commit
|
commitdiff
|
tree
2015-11-23
Te
e
mu Murtola
M
ove precision detection s
y
mbols t
o
b
aseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Te
e
mu Mu
r
tola
Remove cor
r
e
lationf
u
nct
i
o
n
s -> mdtypes de
p
endency
commit
|
commitdiff
|
tree
2015-11-21
T
e
e
m
u M
u
rtola
U
s
e v
.
data() instea
d
of &v[0] for C intero
p
commit
|
commitdiff
|
tree
2015-11-15
Teemu
M
urtola
Add
E
num
O
ption
w
ith support for prop
e
r
enu
m
ty
p
e
s
commit
|
commitdiff
|
tree
2015-11-15
Teemu Mu
r
tola
Fix reportin
g
of
unus
e
d c
y
cle
s
uppr
e
ssions
commit
|
commitdiff
|
tree
2015-11-14
T
e
emu
Murtola
Move n
e
twork
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teem
u
Murtola
Move gmx_ga2la
.
h
to
d
omdec/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
M
ur
t
ola
R
emove t_
c
ommrec
d
e
pe
n
den
c
y
from cm
d
l
i
neinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
M
o
ve gmx_de
t
ect
_
hardware
.
h
t
o gmxlib/
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtola
Move
nonbond
e
d
.
h to gmxl
i
b/nonbond
e
d/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murt
o
la
Le
t
users
b
uild without compile
r
warning
s
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
M
urtol
a
Merge types/nsgrid
.
h
i
nto nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
R
ep
o
rt
u
nused cycle suppressions
commit
|
commitdiff
|
tree
2015-11-11
Tee
m
u Murtola
Support inspecting expec
t
ed
error messages in tests
commit
|
commitdiff
|
tree
2015-11-11
Teem
u
M
ur
t
ola
R
emove
b
uild
s
ystem
for boost
commit
|
commitdiff
|
tree
2015-11-10
Tee
m
u M
u
r
t
ola
R
em
o
ve
r
ema
i
ning
boost dependenci
e
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu
M
u
rtola
R
e
move misc
.
c
opyrite
.
h funct
i
ons
commit
|
commitdiff
|
tree
2015-11-07
Teemu Mu
r
t
o
la
Move gmx_
o
mp_n
t
hreads
.
h and gmx_t
h
re
a
d_a
f
finity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mur
t
ola
M
o
v
e
P
BC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Te
e
mu Murtola
M
ove ns
.
h and nsgri
d
.
h to mdlib
/
commit
|
commitdiff
|
tree
2015-11-06
Te
e
m
u Murtola
Move force
.
h
and v
s
ite
.
h
into mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu Mu
r
t
o
la
M
o
ve typ
e
s/rgb
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-04
Teemu
Murt
o
la
Merge "Merge branch r
e
lease-5-1"
commit
|
commitdiff
|
tree
next