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Allow creating mock HardwareTopology objects
2016-05-21
Teemu
M
urtola
Allow crea
t
ing
m
ock H
a
rdw
a
reTopo
l
ogy ob
j
ects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Us
e
only Har
d
w
a
reT
o
pology for thread aff
i
n
i
ty
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mu
r
tola
M
erge bra
n
ch release-20
1
6
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rtola
B
ump
v
ersi
o
n
n
u
m
bers for
2
0
1
7
development
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murtola
Support for OpenC
L
CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teem
u
M
u
rtola
Merge
branch releas
e
-5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu
M
urtol
a
M
ake
S
phinx build silent
for v
e
rsion 1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Sz
i
l
árd Páll
Remove CUDA
host co
m
p
i
l
er cons
i
s
t
e
nc
y
c
h
e
c
ks
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fi
x
SIMD detection
o
n AM
D
AVX CPUs w/o fma (master)
commit
|
commitdiff
|
tree
2016-05-05
E
rik Lind
a
hl
Avoi
d
all
o
catin
g
hea
p
memory f
o
r
t
abulated distribution
commit
|
commitdiff
|
tree
2016-05-03
T
e
emu Murto
l
a
Mark optional input/out
p
ut files in
g
mx
order
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
M
e
rge "Merg
e
branch release-5-1"
commit
|
commitdiff
|
tree
2016-04-26
Rola
n
d Schulz
F
i
x
numeric
a
lly
u
n
s
table
G
aussian test
commit
|
commitdiff
|
tree
2016-04-15
R
o
l
a
nd Schulz
Remove i
d
ioms dep
r
ecated in C++11
commit
|
commitdiff
|
tree
2016-03-31
Mark Abraham
Add te
s
t an
d
i
m
proved docs for custom che
c
kSequenc
e
commit
|
commitdiff
|
tree
2016-03-28
T
e
emu Mur
t
ol
a
More
s
upport for release workflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murtola
Ignore empty
G
MXLIB
commit
|
commitdiff
|
tree
2016-03-17
Szilár
d
Páll
F
i
x
ed
O
penC
L
e/
f
sh
i
f
t cle
a
r ke
r
nel firs
t
invo
c
ation
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murtola
Add tests for empty strings
in refd
a
ta
commit
|
commitdiff
|
tree
2016-03-13
Tee
m
u Murtola
Support re
p
lacing solvent in insert-molecules
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Mov
e
flags out of
t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu M
u
rtola
Remov
e
h
i
storical times from t_trx
f
rame
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murto
l
a
Support tra
j
ector
y
a
nalysis with any
atom
s
ubs
e
t
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu
M
urtola
Support f
r
ames w
i
th a
t
o
m
sub
s
e
ts in sele
c
tions
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Murtola
D
o
not warn about missin
g
OpenM
P
with GMX_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Teemu
M
urt
o
la
R
e
p
o
rt used defines
in check-so
u
r
ce
commit
|
commitdiff
|
tree
2015-12-17
B
e
rk He
s
s
Removed topology pointers from DD struct
commit
|
commitdiff
|
tree
2015-12-14
T
ee
m
u Murtola
Install
baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move ifunc
.
* to topology
/
commit
|
commitdiff
|
tree
2015-12-09
Teemu M
u
r
t
ola
Split txt
d
ump
.
*, p
a
rt 2
commit
|
commitdiff
|
tree
2015-12-03
Teemu Mur
t
ola
Move filenm
.
*
t
o commandlin
e
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remo
v
e topol
o
g
y
-> mdtypes d
e
pend
e
ncy
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu M
u
rtola
Remove obsole
t
e
r
efere
n
ces t
o
lega
c
yhead
e
rs/
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murtola
M
erg
e
remaining l
e
gacyh
e
a
d
e
rs/
t
ypes/
t
o
mdt
y
p
e
s/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
M
ove if
u
nc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Murto
l
a
Move forc
e
_
flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Murtola
l
ibgromacs C
M
ake
s
ource file ma
n
agement cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtola
Move hardware info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-22
T
e
emu
Murtola
Remove correlationfunc
t
ions -> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Mu
r
tola
U
se v
.
data() ins
t
ead of &v[0] f
o
r C i
n
terop
commit
|
commitdiff
|
tree
2015-11-15
Mark Abraham
Move responsi
b
ility f
o
r
FFT description string
commit
|
commitdiff
|
tree
2015-11-14
Mar
k
Abraham
Mov
e
d all
c
ool stuff
t
o its ow
n
file
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murt
o
la
Move gmx_detect_hardware
.
h to
gmxlib/
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu
Murt
o
l
a
Support
i
nspecting expected
e
rror
m
essa
g
e
s in te
s
ts
commit
|
commitdiff
|
tree
2015-11-07
Te
e
mu Murtola
R
e
move misc
.
copyrite
.
h f
u
nctions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtol
a
Move gmx_omp
_
nthr
e
ads
.
h and g
m
x_
t
hread_affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mur
t
ola
Move PBC enums t
o
pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murt
o
la
Move ns
.
h
and
n
s
grid
.
h to mdli
b
/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Move DD hashing to domde
c
modu
l
e
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Removed nbnxn kernel bl
e
ndv optimiz
a
tion
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove r
e
mainin
g
s
coped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murt
o
la
R
emove
m
ore scope
d
_ptr u
s
e
s
commit
|
commitdiff
|
tree
2015-10-27
Teemu
Mu
r
to
l
a
Addi
t
ional checks for s
e
lection inpu
t
commit
|
commitdiff
|
tree
2015-10-26
Teem
u
Murtola
Remove some b
o
ost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtola
C
h
a
nge some shared
_
ptrs back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu M
u
rtola
Make bash completions
w
o
rk with
b
ash --posix
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
Silence Pytho
n
detection
on CMake re
r
u
n
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
Me
r
ge branch release-5-
1
into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Minor
cleanup in gmx inse
r
t-mole
c
ules
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtol
a
U
se AtomsBuilder in gmx insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
U
s
e more std::vector
f
or so
l
vate
/
inser
t
-molec
u
les
commit
|
commitdiff
|
tree
2015-10-03
T
e
e
m
u Mu
r
tola
U
s
e std::v
e
ctor for mak
e
Exclusio
n
Distances()
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Remove S
e
lectionOptionBehavior::useDefaultGroups
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoel
Removed o
u
tput_e
n
v_t, now usi
n
g gmx_output_env_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Move md
o
utf a
n
d trajectory_writing to m
d
l
ib
commit
|
commitdiff
|
tree
2015-09-27
David van der Spo
e
l
R
emov
e
d types/forcerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
M
ore legacyh
e
aders to gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
Teem
u
Murtola
Move so
m
e
h
e
a
ders from l
e
ga
c
y
headers to
m
d
lib/gmxli
b
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
Remove types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu
Murt
o
la
Convert calc_ve
r
letbuf
.
c
to C++
commit
|
commitdiff
|
tree
2015-09-18
Teem
u
Murtola
Remove unused macros
.
h includ
e
s
(fix
build
)
commit
|
commitdiff
|
tree
2015-09-09
Ro
s
s
e
n Apo
s
tolov
Converted t
o
pology to
C
++
.
commit
|
commitdiff
|
tree
2015-09-05
Ja
m
e
s
W
.
Barnet
t
Validate
s
trings converted
to num
b
ers i
n
m
d
p files
commit
|
commitdiff
|
tree
2015-07-25
Teemu
M
urtola
Remove Options::isS
e
t()
commit
|
commitdiff
|
tree
2015-07-25
Teemu
Murtola
Add
b
asi
c
grou
p
ing to Op
t
ions
commit
|
commitdiff
|
tree
2015-07-23
Te
e
mu Murtola
Sp
l
i
t
espresso I/O rou
t
ines
f
rom
c
onfio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
Split gro I/
O
routines
from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Spl
i
t g96 I/O ro
u
tines from conf
i
o
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
M
o
ve
r
ea
d
_tps_conf() to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
T
e
emu Murtola
Add basic tests for
rea
d
ing/wr
i
ting str
u
ct
u
re files
commit
|
commitdiff
|
tree
2015-07-20
Teemu
Murtola
M
erg
e
release-5-
0
into
release-
5
-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu Murtola
More gmxfio simpli
f
ication
commit
|
commitdiff
|
tree
2015-07-09
T
e
e
mu Mur
t
ola
Fix -deffnm -multi[dir]
commit
|
commitdiff
|
tree
2015-07-04
Teemu Mur
t
o
la
Fix error
wrapping in intera
c
tive selection input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Tests f
o
r interac
t
iv
e
selection in
p
ut
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Fix
c
opy
-
paste
b
ug
in gmx distanc
e
commit
|
commitdiff
|
tree
2015-07-04
Teemu
M
urto
l
a
Refactor for
t
esting interactive sele
c
ti
o
n input
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Murtola
Remove g
m
x::Fil
e
(exce
p
t
for File::exist
s
())
commit
|
commitdiff
|
tree
2015-07-04
Teemu
M
urtola
Re
p
l
a
c
e
di
r
ec
t
us
e
s
of gmx
:
:File with stream
s
commit
|
commitdiff
|
tree
2015-07-02
T
e
emu
M
urtola
C
o
n
vert gmxfio to C++
commit
|
commitdiff
|
tree
2015-07-02
Teem
u
M
urtola
Clean up gm
x
f
io incl
u
d
es
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
R
eord
e
r
code within gmxfio
commit
|
commitdiff
|
tree
2015-07-02
Teemu
M
u
r
t
o
la
F
u
rth
e
r gmxf
i
o cleanup re
l
ated to xd
r
handling
commit
|
commitdiff
|
tree
2015-06-16
Teemu Murtola
F
ix bro
k
en lin
k
s
from t
h
e old
flow char
t
commit
|
commitdiff
|
tree
2015-06-12
Tee
m
u
Murtol
a
Improve uncrusti
f
y Je
n
kins b
u
ilds
commit
|
commitdiff
|
tree
2015-06-09
T
eemu Murtola
Add
descr
i
ptio
n
of relo
c
atable binaries
commit
|
commitdiff
|
tree
2015-06-04
Teemu Mu
r
to
l
a
Refactor
r
st p
a
rs
i
ng for
c
o
n
sole output
commit
|
commitdiff
|
tree
2015-06-04
Te
e
mu
Murtola
Replace gromacs
.
7 man p
a
ge
w
i
t
h
g
m
x
.
1
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Docum
e
nt current
help formatting
commit
|
commitdiff
|
tree
2015-06-04
Teemu
Murtola
B
a
sic
su
p
p
o
rt fo
r
tit
l
es wi
t
hin tool h
e
l
p
commit
|
commitdiff
|
tree
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