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Allow creating mock HardwareTopology objects
2016-05-21
Te
e
mu Mu
r
tola
Al
l
ow
c
reating mock HardwareTopology ob
j
ects
commit
|
commitdiff
|
tree
2016-05-21
Tee
m
u Mu
r
tola
Use only Ha
r
dwareTopology for thre
a
d affinity
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mur
t
ola
Merge branch
r
elease-201
6
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Bump
version
n
um
b
er
s
for 201
7
development
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murt
o
la
Suppor
t
fo
r
Op
e
nCL CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtol
a
Merge branc
h
rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-05-05
T
e
e
m
u Mu
r
tola
Ma
k
e Sphinx bui
l
d silen
t
for version 1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Szi
l
árd
Páll
Remove CU
D
A h
o
st compiler
c
onsistency c
h
ecks
commit
|
commitdiff
|
tree
2016-05-05
Erik
Lin
d
a
h
l
Fix
S
IMD detecti
o
n on
A
MD
AVX CPUs w/o fma (master)
commit
|
commitdiff
|
tree
2016-05-05
Erik Lind
a
hl
Avoid allocating heap memory for
tabulated distributi
o
n
commit
|
commitdiff
|
tree
2016-05-03
Teemu Murto
l
a
Mar
k
o
pti
o
nal input/output f
i
les
i
n gmx order
commit
|
commitdiff
|
tree
2016-04-27
Te
e
m
u Murtola
Merge "Merge
b
ranch release-5-1"
commit
|
commitdiff
|
tree
2016-04-26
Roland Schulz
Fix num
e
r
i
cally un
s
ta
b
le Gaussian te
s
t
commit
|
commitdiff
|
tree
2016-04-15
Roland
Schu
l
z
Re
m
ove idioms
deprecat
e
d
i
n
C
++
1
1
commit
|
commitdiff
|
tree
2016-03-31
Mark Abraham
Add
t
e
st
and im
p
roved doc
s
f
o
r
custom checkSequence
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murto
l
a
More
s
upport fo
r
release w
o
rkflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Mur
t
ola
Ignor
e
empty
GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Szilár
d
P
áll
F
i
xed OpenCL e/fshi
f
t
clea
r
kernel
f
irst
invocation
commit
|
commitdiff
|
tree
2016-03-14
Te
e
m
u
M
urtol
a
Add tests for em
p
ty strings in refdata
commit
|
commitdiff
|
tree
2016-03-13
Teem
u
Murtola
Sup
p
ort replacing
s
o
l
v
ent in inser
t
-molecules
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u Murto
l
a
M
o
v
e
f
lags out of t_
t
rxfram
e
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mur
t
ola
Remove h
i
storical time
s
from t_
t
r
xframe
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murtola
Support
t
r
ajectory a
n
alysi
s
wi
t
h any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u
Murtola
Suppo
r
t frames with ato
m
subsets
in sele
c
t
ions
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
Do not warn about missing Ope
n
MP
with GMX_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Teemu M
u
rtola
Report used define
s
in check-source
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
Remove
d
topology poi
n
t
e
rs
from DD struct
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
I
n
s
ta
l
l baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
M
ove ifunc
.
* to topology/
commit
|
commitdiff
|
tree
2015-12-09
T
e
e
mu M
u
rto
l
a
S
p
lit txtdum
p
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murt
o
la
Move filenm
.
* to commandli
n
e
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remove topology
-
> mdtypes depend
e
nc
y
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
R
e
move obsolete referen
c
e
s
to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Merge remaining legac
y
head
e
rs/typ
e
s/ to
m
d
t
ypes
/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murt
o
la
Move
i
func
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
Move force_fla
g
s
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u
Murtol
a
libgro
m
acs CMake sourc
e
file m
a
nag
e
ment clea
n
u
p
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Move hardware info str
u
cts to hardware/
commit
|
commitdiff
|
tree
2015-11-22
Teemu
Murtola
R
em
o
ve co
r
re
l
ationfunct
i
on
s
-
> mdtypes dependen
c
y
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use v
.
data() ins
t
e
a
d
of &v[0] for C
interop
commit
|
commitdiff
|
tree
2015-11-15
Mark Abraham
Move
r
espo
n
si
b
ility for FFT descriptio
n
s
tring
commit
|
commitdiff
|
tree
2015-11-14
M
ark Abraham
Mo
v
e
d all cool stuff
to its
own file
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Murtola
Move gmx_d
e
te
c
t_hardware
.
h to
g
mxlib/
commit
|
commitdiff
|
tree
2015-11-11
Teemu Mur
t
ola
S
upport
inspecting expected erro
r
messages in tests
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu M
u
rtola
Remove
m
isc
.
copyr
i
t
e
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
M
o
ve gmx_om
p
_nthreads
.
h and
gmx_thread_aff
i
nit
y
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teem
u
Mu
r
t
ola
Move
PBC
e
n
u
ms
t
o pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mo
v
e ns
.
h
and nsgrid
.
h to mdl
i
b/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
M
o
ve DD hashing to domdec module
commit
|
commitdiff
|
tree
2015-11-03
Ber
k
Hess
R
emoved
nbnxn kernel b
l
en
d
v optimizat
i
on
commit
|
commitdiff
|
tree
2015-11-01
Teemu
Murtola
Rem
o
ve
r
ema
i
ning scoped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
T
e
emu Murtola
Remove more scope
d
_pt
r
us
e
s
commit
|
commitdiff
|
tree
2015-10-27
T
e
emu Mu
r
to
l
a
A
d
d
i
tiona
l
checks for select
i
on
i
nput
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Remov
e
some b
o
ost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
T
e
e
mu Murtola
Change some
shared_ptrs back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu
M
urto
l
a
M
ake bash com
p
letions wo
r
k with bash
--pos
i
x
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtol
a
S
ilence
P
ytho
n
detectio
n
on CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
to
l
a
Merge branch re
l
e
ase-5-1 in
t
o
master
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
Mino
r
cleanup in gmx in
s
ert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murto
l
a
Use AtomsBuil
d
e
r
in gmx
i
nsert-
m
olecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use mo
r
e std::vecto
r
for sol
v
at
e
/
i
nsert-m
o
l
e
cu
l
es
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
Use std
:
:ve
c
t
or for makeExclusio
n
Distan
c
es()
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Remove Selecti
o
nOptio
n
Behavior
:
:
u
seDefaultG
r
ou
p
s
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
Spo
e
l
Removed output_env_t, now using gmx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu Murtola
Mo
v
e mdo
u
tf and trajector
y
_writing
t
o mdlib
commit
|
commitdiff
|
tree
2015-09-27
David van der
S
poel
Removed t
y
pes/force
r
e
c
.
h
f
rom t
y
pede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
More legacyheader
s
to gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
T
e
e
m
u M
u
rtol
a
Move some headers from
legac
y
h
e
aders
t
o mdlib/
g
mxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
u
rtola
Rem
o
ve ty
p
es/shellf
c
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teem
u
Murtola
Convert c
a
lc
_
verlet
b
uf
.
c to C++
commit
|
commitdiff
|
tree
2015-09-18
Teemu M
u
rtola
Remove unused ma
c
ros
.
h
i
ncludes (fix build)
commit
|
commitdiff
|
tree
2015-09-09
Rossen Apostolov
Co
n
v
erted top
o
logy to C++
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
Barn
e
t
t
Vali
d
ate
s
tring
s
c
onverted to
numb
e
rs
in mdp files
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murt
o
la
Remo
v
e Opti
o
ns::isSet()
commit
|
commitdiff
|
tree
2015-07-25
T
e
emu Murto
l
a
Add basic
grouping to Options
commit
|
commitdiff
|
tree
2015-07-23
Teemu Murtol
a
Split espresso I/O routines f
r
om confio
.
c
p
p
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Spli
t
g
r
o I/
O
routines fro
m
confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Te
e
mu Murtola
Split g96
I
/
O routines fr
o
m
c
o
n
fio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murt
o
l
a
Move re
a
d_tps_
c
onf() to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
Add basic tests for
reading/wr
i
ting
s
tructure files
commit
|
commitdiff
|
tree
2015-07-20
T
e
em
u
M
u
rtola
Merge release
-
5-0
into relea
s
e
-5-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu
Murtola
More gmxfio simplifica
t
ion
commit
|
commitdiff
|
tree
2015-07-09
Tee
m
u
Murtola
Fix -deffnm -mu
l
ti[dir]
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtol
a
Fix erro
r
wrapping in interac
t
iv
e
selection in
p
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
T
est
s
for intera
c
tive s
e
lection
input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Fix
c
opy-paste bug in gm
x
d
i
stance
commit
|
commitdiff
|
tree
2015-07-04
Teemu Mu
r
to
l
a
R
e
facto
r
for te
s
ting interactive selection i
n
put
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Remove gmx::F
i
le (
e
x
c
ept for File:
:
exists(
)
)
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murto
l
a
Replace dire
c
t
u
ses of gmx:
:
File with streams
commit
|
commitdiff
|
tree
2015-07-02
Teemu
Mur
t
ola
Convert gmxfio to
C++
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
C
l
ean
up gmxf
i
o includes
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
Re
o
rder co
d
e wit
h
in gmxfio
commit
|
commitdiff
|
tree
2015-07-02
Teem
u
Murtola
Fur
t
her gm
x
f
io cleanu
p
related to
x
dr h
a
ndli
n
g
commit
|
commitdiff
|
tree
2015-06-16
Teem
u
Murtola
Fix broke
n
link
s
from the
o
ld flow chart
commit
|
commitdiff
|
tree
2015-06-12
Teemu Mur
t
o
l
a
Improve u
n
crustify
Jenkins
b
u
i
l
d
s
commit
|
commitdiff
|
tree
2015-06-09
Teemu Mu
r
tola
Add description of reloc
a
table b
i
nar
i
es
commit
|
commitdiff
|
tree
2015-06-04
T
eemu Murtola
Refactor rst p
a
rsing for console ou
t
put
commit
|
commitdiff
|
tree
2015-06-04
Tee
m
u Murtola
Replace gromacs
.
7 man page wit
h
gm
x
.
1
commit
|
commitdiff
|
tree
2015-06-04
T
eemu
M
urtola
D
ocume
n
t
current help
formatt
i
ng
commit
|
commitdiff
|
tree
2015-06-04
Tee
m
u Mur
t
ola
B
a
sic support for titles wit
h
in tool help
commit
|
commitdiff
|
tree
next