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Generalize command-line test output file checking
2017-05-11
T
eemu Murtola
Generalize command-line
t
e
st out
p
ut file checking
commit
|
commitdiff
|
tree
2017-04-11
T
eemu
M
urt
o
la
I
m
pr
o
ve key-value tree gmx
dump support
commit
|
commitdiff
|
tree
2017-03-11
Tee
m
u
Mu
r
tola
Update
c
opyright year f
o
r gmx -vers
i
on
commit
|
commitdiff
|
tree
2017-02-27
Tee
m
u
Mu
r
to
l
a
D
e
couple t_inputrec fr
o
m MDMod
u
les
commit
|
commitdiff
|
tree
2017-02-27
Teemu
M
u
rt
o
la
Rem
o
ve
m
odule r
e
f
e
rences from t_inputr
e
c
commit
|
commitdiff
|
tree
2017-02-10
Teemu Murtola
C
heck log outp
u
t in thread affinity te
s
ts
commit
|
commitdiff
|
tree
2017-02-09
Te
e
mu Mur
t
ola
Overview documenta
t
ion for
n
ew
m
d
p
input scheme
commit
|
commitdiff
|
tree
2017-02-08
M
ark Ab
r
aham
Create
a
p
p
lied-forces module group
commit
|
commitdiff
|
tree
2017-01-20
Mark Abr
a
h
am
Initialize GMX_*_LIBRAR
I
ES
c
m
a
k
e va
r
iables earli
e
r
commit
|
commitdiff
|
tree
2016-12-12
Teemu Murtola
Me
r
g
e
branch release-2016
commit
|
commitdiff
|
tree
2016-12-10
Teemu Murtola
M
inor
CMak
e
c
l
eanup & moder
n
iz
a
tion
commit
|
commitdiff
|
tree
2016-12-08
Teemu Murtola
Fix and clea
n
u
p handling of some linking
commit
|
commitdiff
|
tree
2016-11-29
T
e
emu Murt
o
la
Add
i
tional sele
c
tio
n
help
commit
|
commitdiff
|
tree
2016-11-06
T
eem
u
Murt
o
la
Add s
e
l
ection
-
en
a
bled
g
mx traj
commit
|
commitdiff
|
tree
2016-10-29
Berk Hess
Add gm
x
dump
o
p
tion for
p
rinting parameters
commit
|
commitdiff
|
tree
2016-10-21
Teemu Murtola
Cle
a
n
u
p
o
p
tio
n
(default) value access
commit
|
commitdiff
|
tree
2016-10-15
Teemu Mur
t
ola
Imp
r
oved address
sanitizer suppor
t
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
W
o
rk around memory leak in t_sta
t
e
commit
|
commitdiff
|
tree
2016-10-15
Teemu
Mu
r
tol
a
Fix most memory le
a
k
s
recently introduced
commit
|
commitdiff
|
tree
2016-10-14
D
a
vid van der
S
poel
Fixes so
m
e
memory leaks
a
ss
o
ciat
e
d with te
s
ting
applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Teem
u
Murtola
Support concur
r
ent t_topology and gmx_mtop_t use
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murto
l
a
S
u
pport d
i
fferent key matc
h
ing in KeyValueTreeTransfor
m
commit
|
commitdiff
|
tree
2016-10-05
Teem
u
Murtola
Merge "M
e
rg
e
branch
release-5-1 int
o
release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murtola
Fix def
a
u
l
t nice l
e
v
e
l i
n
md
r
u
n-only build
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Fixe
d
unu
s
e
d var
i
ables in dom
d
ec
.
cpp
commit
|
commitdiff
|
tree
2016-09-07
Te
e
m
u
Murtola
C
l
ean up CTest t
e
s
t m
a
n
agemen
t
commit
|
commitdiff
|
tree
2016-08-05
Erik Li
n
dahl
Fix proper relativ
e
t
oleranc
e
checking in testutils
commit
|
commitdiff
|
tree
2016-08-04
Te
e
mu Mu
r
tola
Fix/im
p
rove doc links in template/README
commit
|
commitdiff
|
tree
2016-08-01
Teemu Murtola
Function to split delimited
strings
commit
|
commitdiff
|
tree
2016-07-14
Teemu Mu
r
tol
a
Use newe
r
gcc for
cover
a
g
e
commit
|
commitdiff
|
tree
2016-07-01
Mark Abra
h
am
Fix use of _POSIX_
T
HREAD*
commit
|
commitdiff
|
tree
2016-06-30
T
eemu Murtola
E
x
tract
s
t
r
ing parsing
routines to
u
ti
l
i
t
y
commit
|
commitdiff
|
tree
2016-06-28
Teemu Murtola
Split
u
p compare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Te
e
mu
Murtola
Factory f
o
r
cr
e
ating t_inputrec
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
Ch
e
c
k
number of items
r
e
ad
in
m
dp statement
s
commit
|
commitdiff
|
tree
2016-06-01
Tee
m
u Murtola
Use C++
rep
l
a
cement for
md
_
logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teem
u
Murto
l
a
Basi
c
C++ logging in
t
erface
commit
|
commitdiff
|
tree
2016-05-31
T
eemu Mu
r
tola
Improv
e
make_ndx help text
commit
|
commitdiff
|
tree
2016-05-24
T
e
emu M
u
rtola
Te
s
ts for s
i
ngl
e
-
rank
t
hrea
d
af
f
inity setting
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu Murtola
P
ass number
o
f loc
a
l
threa
d
s to
thread affinity
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Mu
r
tola
Allow cr
e
a
ting
mock H
a
rdwareTopolo
g
y obj
e
cts
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu M
u
rto
l
a
U
s
e only
H
a
rdwareTopolo
g
y for thre
a
d affin
i
ty
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu Murtola
Merge
branch r
e
leas
e
-2016
commit
|
commitdiff
|
tree
2016-05-21
Teemu
M
urtola
Bum
p
version numbers f
o
r 2017 develop
m
en
t
commit
|
commitdiff
|
tree
2016-05-08
Teem
u
Murtola
Supp
o
rt for OpenCL
CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu
Murtola
Merge
b
ranch release-5-1
commit
|
commitdiff
|
tree
2016-05-05
Te
e
mu Murtola
Make Sph
i
nx
b
u
ild silent for
v
e
r
s
i
o
n
1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
S
zilárd P
á
ll
R
emove CU
D
A h
o
st com
p
iler consistency chec
k
s
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fi
x
S
I
MD
de
t
e
c
tion
o
n A
M
D AVX CPUs w/o fma (maste
r
)
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
L
i
ndahl
Avoid
a
llocat
i
ng h
e
ap me
m
ory
for tabulated distribut
i
on
commit
|
commitdiff
|
tree
2016-05-03
T
e
e
m
u Murtola
Mark optio
n
al
input/output files in gmx order
commit
|
commitdiff
|
tree
2016-04-27
Teem
u
Murtol
a
Mer
g
e "Merge branch release-
5
-1"
commit
|
commitdiff
|
tree
2016-04-26
Roland Schulz
Fix numerically unstab
l
e
Gaus
s
ian test
commit
|
commitdiff
|
tree
2016-04-15
Roland Schul
z
Remove idioms depre
c
at
e
d in C++11
commit
|
commitdiff
|
tree
2016-03-31
Mark
A
b
raham
A
dd test
and
imp
r
o
ved do
c
s fo
r
custom checkS
e
quence
commit
|
commitdiff
|
tree
2016-03-28
Tee
m
u Murtola
More support
f
or
r
el
e
a
se workf
l
ow
commit
|
commitdiff
|
tree
2016-03-26
T
e
emu Murto
l
a
Ignore empty GMXL
I
B
commit
|
commitdiff
|
tree
2016-03-17
S
z
i
lá
r
d
P
á
ll
Fixed
Op
e
nCL e
/
fshift clear
ker
n
el first
inv
o
cation
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murtola
Add
tests for empty s
t
ri
n
gs in refdata
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murto
l
a
Suppo
r
t replacing sol
v
ent in ins
e
r
t
-molec
u
les
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu Murtola
Mov
e
flags ou
t
of t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-12
Teemu
Mu
r
tola
Remove his
t
or
i
cal times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Supp
o
rt trajectory
analys
i
s with any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mu
r
t
ol
a
Support
fram
e
s with atom
subse
t
s
i
n sele
c
tions
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
u
r
t
ola
Do not warn about
missing OpenMP wi
t
h GMX_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Tee
m
u Murtol
a
Report u
s
ed defines
in check-so
u
rce
commit
|
commitdiff
|
tree
2015-12-17
B
erk Hess
Removed topolog
y
po
i
nters fr
o
m DD
struct
commit
|
commitdiff
|
tree
2015-12-14
Te
e
mu Murtola
I
n
st
a
ll baseversio
n
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move ifunc
.
*
to
t
opology/
commit
|
commitdiff
|
tree
2015-12-09
T
eemu M
u
rtola
Split txtdump
.
*, part
2
commit
|
commitdiff
|
tree
2015-12-03
Te
e
mu Murtola
Mo
v
e filenm
.
* to com
m
a
ndline
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urtola
Remove topology -> mdty
p
es depende
n
c
y
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu
Murtola
Rem
o
ve
obsolete references to legacyheade
r
s/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
e
rge remaining leg
a
cyheader
s
/types
/
to mdty
p
es/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Move ifunc
.
h to g
m
xlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
o
ve
f
orce_flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murtola
l
i
b
g
rom
a
c
s CMak
e
source
file managem
e
nt cl
e
anup
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murtola
Move hardware info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-22
Teemu
M
u
rtola
Remove co
r
rela
t
ionfunctions -> md
t
ypes dep
e
nd
e
ncy
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use v
.
d
ata() i
n
st
e
ad of &v
[
0]
for C intero
p
commit
|
commitdiff
|
tree
2015-11-15
M
a
rk Abraha
m
Move responsibility for FFT description s
t
rin
g
commit
|
commitdiff
|
tree
2015-11-14
Mark Abr
a
ham
Mo
v
ed all
c
o
ol stu
f
f
to
i
ts
o
wn file
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtol
a
M
ove gmx_detect_hardware
.
h t
o
gmxlib/
commit
|
commitdiff
|
tree
2015-11-11
T
eemu Mu
r
tola
S
upport insp
e
c
ting exp
e
c
te
d
e
r
ror messag
e
s
in tes
t
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu
Murtola
Remove misc
.
copyrite
.
h fun
c
ti
o
ns
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Mov
e
gmx_omp_nthreads
.
h and gmx_t
h
read_affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtol
a
Mo
v
e PBC enums to
pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mu
r
tola
Move
n
s
.
h a
n
d nsgrid
.
h
to mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraha
m
Move DD hash
i
ng to
domd
e
c module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
R
e
moved nbnx
n
k
e
rnel
bl
e
ndv
o
ptimizatio
n
commit
|
commitdiff
|
tree
2015-11-01
Te
e
mu Murtola
Remove
r
emainin
g
s
c
o
ped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Te
e
m
u
Murtola
Rem
o
ve m
o
re scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
Teemu
M
urtola
Additiona
l
c
hecks for sel
e
ction
i
n
p
u
t
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Remo
v
e
some boost::scoped_ptr u
s
es
commit
|
commitdiff
|
tree
2015-10-24
Teem
u
Murt
o
la
Change some
s
hared_ptr
s
back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Tee
m
u
Mu
r
tol
a
Make
bash co
m
pletions work
with
b
ash
-
-posix
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murto
l
a
S
i
le
n
ce Python detec
t
ion on
C
Make rer
u
n
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murto
l
a
Merge bran
c
h release-
5
-1 into
master
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Murtola
Minor cleanup
in gm
x
ins
e
rt-
m
o
l
ecul
e
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
U
se
AtomsBu
i
lder in gmx insert-m
o
lecules
commit
|
commitdiff
|
tree
next