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Split up compare.*
2016-06-28
Teemu Murto
l
a
Spl
i
t up c
o
mpare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Teemu Murtola
Fact
o
ry for c
r
eatin
g
t_i
n
p
utrec
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
C
h
eck nu
m
ber of item
s
read
i
n
mdp sta
t
e
m
ents
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtola
Use
C
+
+ replacement
for md_logg
i
ng
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Mu
r
t
ola
Bas
i
c C++ logging in
t
erface
commit
|
commitdiff
|
tree
2016-05-31
Teemu
M
urtola
I
m
pro
v
e ma
k
e_ndx help t
e
xt
commit
|
commitdiff
|
tree
2016-05-24
Teem
u
M
u
rtola
Tests for single-rank
thread affin
i
ty se
t
ting
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
Pass numb
e
r of
l
ocal th
r
ea
d
s to thread
affinity
commit
|
commitdiff
|
tree
2016-05-21
T
e
e
m
u Murtola
Allow creating mo
c
k HardwareTopology
o
bjects
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu Mu
r
tola
Use only HardwareT
o
p
ology f
o
r thread affinity
commit
|
commitdiff
|
tree
2016-05-21
T
e
e
mu
M
urt
o
l
a
Merge branch r
e
le
a
s
e-2016
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murt
o
l
a
Bump ve
r
s
i
on
numb
e
rs
for
2
017 devel
o
pment
commit
|
commitdiff
|
tree
2016-05-08
Tee
m
u Murt
o
la
S
u
pport
for Ope
n
CL
C
I
builds
commit
|
commitdiff
|
tree
2016-05-05
Tee
m
u Mur
t
ola
Mer
g
e branch relea
s
e-5-1
commit
|
commitdiff
|
tree
2016-05-05
Tee
m
u Murtol
a
Make Sph
i
nx bu
i
ld silent for
v
er
s
ion 1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Szilárd P
á
ll
Remove CUDA host compiler consis
t
ency che
c
k
s
commit
|
commitdiff
|
tree
2016-05-05
Er
i
k Lindahl
Fix SIMD
d
etec
t
ion on AMD AVX C
P
Us w/o f
m
a
(master
)
commit
|
commitdiff
|
tree
2016-05-05
Erik Linda
h
l
Avoid a
l
locat
i
ng he
a
p me
m
ory
for tabulated distribu
t
ion
commit
|
commitdiff
|
tree
2016-05-03
Teemu M
u
r
tola
M
ark optional inp
u
t/output
f
iles
in gmx orde
r
commit
|
commitdiff
|
tree
2016-04-27
T
eemu M
u
rtola
M
e
r
g
e
"Merge branch r
e
lea
s
e-5-1"
commit
|
commitdiff
|
tree
2016-04-26
Roland Schulz
Fix
n
u
merically unsta
b
le Gaussian test
commit
|
commitdiff
|
tree
2016-04-15
Rolan
d
Schulz
Remove id
i
oms deprecate
d
in C++11
commit
|
commitdiff
|
tree
2016-03-31
M
a
r
k
Ab
r
aham
Add te
s
t and improv
e
d docs
f
or custom checkSequence
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murt
o
la
More
suppo
r
t
fo
r
release workflow
commit
|
commitdiff
|
tree
2016-03-26
T
e
em
u
Murtola
Igno
r
e
em
p
ty GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Szilárd Páll
Fixed O
p
enC
L
e/f
s
hift clear kernel first invocation
commit
|
commitdiff
|
tree
2016-03-14
T
eemu Murt
o
l
a
Add tests for empty strings in
r
efdata
commit
|
commitdiff
|
tree
2016-03-13
Teemu Mu
r
tola
Su
p
port replacing solvent in ins
e
rt-mol
e
cules
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mur
t
o
l
a
Move flags
out of t_tr
x
frame
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Murtola
R
e
move hi
s
tor
i
cal times fro
m
t_trxf
r
ame
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu Murtola
Su
p
por
t
t
r
ajectory analy
s
is with a
n
y atom
su
b
set
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murtola
Support frames with at
o
m sub
s
ets in sele
c
tions
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do not
warn about miss
i
ng OpenMP wi
t
h G
M
X_GPU
=
OFF
commit
|
commitdiff
|
tree
2015-12-31
T
eemu Murtola
Report
us
e
d
d
efine
s
i
n check-source
commit
|
commitdiff
|
tree
2015-12-17
Berk Hess
R
e
mov
e
d
topolo
g
y poin
t
ers
from
D
D struct
commit
|
commitdiff
|
tree
2015-12-14
Teem
u
Murtola
Install bas
e
version
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mu
r
tola
Move ifu
n
c
.
* to topology/
commit
|
commitdiff
|
tree
2015-12-09
Tee
m
u Murto
l
a
Split txtdump
.
*, part
2
commit
|
commitdiff
|
tree
2015-12-03
Te
e
mu
M
urtola
Move f
i
lenm
.
*
t
o
commandline
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murtola
R
e
move
topo
l
ogy ->
m
dtypes de
p
endency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
R
e
mo
v
e obsole
t
e
r
e
ferences to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urtola
Mer
g
e remai
n
ing leg
a
cyheaders/types/ to
mdtypes
/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murtola
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
M
o
ve force
_
flags
.
h
t
o mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murtola
l
i
b
g
romacs C
M
a
ke so
u
r
ce file manage
m
e
n
t
cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Mo
v
e hard
w
are info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-22
T
eemu
M
urtola
Remove correl
a
ti
o
nfunctions ->
m
dtypes dependen
c
y
commit
|
commitdiff
|
tree
2015-11-21
T
eemu Murt
o
la
Use v
.
dat
a
() instead of &v
[
0] for C interop
commit
|
commitdiff
|
tree
2015-11-15
Mar
k
A
b
r
aham
Move responsibility fo
r
FFT descriptio
n
st
r
ing
commit
|
commitdiff
|
tree
2015-11-14
Mark
A
braha
m
Moved a
l
l co
o
l
stuff
t
o its own
f
ile
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
M
urtola
Move gmx_detect
_
hard
w
are
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-11
T
eemu Murtola
S
u
ppor
t
inspe
c
t
i
n
g ex
p
e
c
ted e
r
ror messages i
n
test
s
commit
|
commitdiff
|
tree
2015-11-07
Te
e
mu Murtola
Remov
e
m
i
sc
.
copyri
t
e
.
h functi
o
ns
commit
|
commitdiff
|
tree
2015-11-07
T
eemu M
u
rtola
Move g
m
x_o
m
p_nt
h
reads
.
h and g
m
x_thread_a
f
finity
.
h
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teem
u
Murtola
M
o
ve
PBC enums
to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Tee
m
u Murtola
Move ns
.
h
and nsgrid
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Mov
e
DD
hashing to
domdec modul
e
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Removed
n
bnx
n
k
ernel bl
e
ndv optimizati
o
n
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
u
r
tola
Remove rem
a
in
i
ng scoped_pt
r
s
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murt
o
la
Remove
m
ore scoped_ptr
uses
commit
|
commitdiff
|
tree
2015-10-27
Teemu
Murtola
Additional checks for s
e
lection inp
u
t
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Re
m
o
v
e
s
ome boo
s
t::scoped_ptr
u
s
e
s
commit
|
commitdiff
|
tree
2015-10-24
Teemu
Mur
t
ola
Change s
o
me shar
e
d
_
p
t
r
s
back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Te
e
mu Murt
o
la
M
a
ke ba
s
h completions work with bash --posix
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
Silence Python dete
c
ti
o
n on CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
tola
Merge
branch rele
a
se-5-1 into master
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murtola
Minor c
l
ea
n
u
p in
g
mx in
s
ert-molecule
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Murtola
Use AtomsBuilder in gm
x
in
s
ert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use more st
d
:
:ve
c
tor for solvate/insert
-
m
olecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu M
u
rtol
a
Us
e
std::vector for makeExclusionDi
s
tance
s
()
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Murtol
a
Remove SelectionOpt
i
o
n
B
eha
v
ior::useDef
a
u
ltGroups
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van
der Spoel
Remov
e
d output_
e
n
v
_t, now using g
m
x
_
output_env_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
T
e
em
u
Murtola
Mo
v
e
mdoutf and traje
c
to
r
y_writ
i
ng to mdlib
commit
|
commitdiff
|
tree
2015-09-27
Da
v
id
van de
r
Spoel
Re
m
o
v
ed types/
f
orcerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
Mo
r
e legacyheader
s
to gmxli
b
/
mdli
b
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
urtola
Move some headers from legacyheade
r
s to mdlib/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
R
e
mo
v
e
types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Mu
r
tola
Convert ca
l
c_verletbuf
.
c
t
o
C
++
commit
|
commitdiff
|
tree
2015-09-18
Te
e
mu Murtola
Remo
v
e unused macro
s
.
h inclu
d
es
(fix b
u
ild)
commit
|
commitdiff
|
tree
2015-09-09
R
o
ssen
A
post
o
lov
Converted topology to C++
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
Barnett
Valid
a
te strings con
v
erted to num
b
ers in mdp files
commit
|
commitdiff
|
tree
2015-07-25
Teemu Mu
r
to
l
a
Remove Options::isSet()
commit
|
commitdiff
|
tree
2015-07-25
Teem
u
Murtola
A
dd ba
s
ic grou
p
i
n
g to Opt
i
on
s
commit
|
commitdiff
|
tree
2015-07-23
T
e
emu
Murtola
Spl
i
t espresso I
/
O routi
n
es from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Split
g
ro I/O
routines from c
o
nfio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
T
e
e
mu Murtola
Sp
l
i
t g
9
6 I/O routines from
c
onfio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Te
e
mu Murtola
Mo
v
e read_tps_conf()
t
o confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Add b
a
si
c
test
s
f
o
r
reading/writing
s
t
r
uc
t
ure files
commit
|
commitdiff
|
tree
2015-07-20
T
e
emu
M
urtola
Merge r
e
lease-5-0 into release-5-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu Murtola
More gmxfi
o
s
i
m
p
lification
commit
|
commitdiff
|
tree
2015-07-09
Teemu Mu
r
tola
Fix -deffnm -mult
i
[di
r
]
commit
|
commitdiff
|
tree
2015-07-04
Teemu M
u
rtola
Fix error
wr
a
p
p
ing in inter
a
ctive selection inp
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu Mu
r
tola
Tests
f
or interact
i
ve
s
e
l
ection input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Fi
x
copy-paste b
u
g in gmx
d
istance
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Re
f
actor for tes
t
i
n
g i
n
teractiv
e
s
election input
commit
|
commitdiff
|
tree
2015-07-04
Teemu
Murto
l
a
Remove gmx:
:
File (e
x
ce
p
t for File::exists(
)
)
commit
|
commitdiff
|
tree
2015-07-04
T
e
e
m
u Murtola
Rep
l
ace dire
c
t u
s
es of
g
m
x::Fi
l
e with streams
commit
|
commitdiff
|
tree
2015-07-02
Tee
m
u Murtol
a
Convert gmx
f
io to
C++
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
Clean
up gmxfio i
n
clude
s
commit
|
commitdiff
|
tree
2015-07-02
Teemu
Murtola
Reor
d
er code within g
m
x
f
io
commit
|
commitdiff
|
tree
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