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Move ifunc.* to topology/
2015-12-12
Teemu Mu
r
tola
Mo
v
e ifunc
.
* to topo
l
ogy
/
commit
|
commitdiff
|
tree
2015-12-09
Teemu Mu
r
tola
S
plit txtdump
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-03
Teemu
M
urtola
M
ove f
i
lenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u
Murtola
Remove to
p
ology
-
> m
d
types dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Rem
o
ve obsolet
e
references to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u M
u
rtola
Merge
r
emain
i
ng
l
egacyh
e
ade
r
s/types/ to mdtypes
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
u
rtola
Move ifunc
.
h to
g
m
xlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
r
t
ol
a
Mov
e
f
o
r
c
e_flags
.
h
to m
d
li
b
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urto
l
a
l
i
b
g
romacs CMa
k
e source file man
a
gemen
t
cle
a
nup
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move
h
ar
d
ware i
n
f
o stru
c
t
s
to h
a
rdwar
e
/
commit
|
commitdiff
|
tree
2015-11-22
Teemu Murt
o
l
a
R
emove correlation
f
unctions ->
mdtype
s
dependency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Mu
r
tola
U
s
e
v
.
da
t
a
(
) i
n
s
t
e
a
d of &v
[
0] for C in
t
erop
commit
|
commitdiff
|
tree
2015-11-15
Mark Abr
a
ham
Move responsibil
i
ty for FF
T
des
c
ription string
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraham
Mov
e
d al
l
cool st
u
f
f to its
o
wn file
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
M
o
ve gmx_detect_h
a
rdware
.
h to gmxli
b
/
commit
|
commitdiff
|
tree
2015-11-11
Teemu M
u
rt
o
la
Sup
p
ort inspecting e
x
pected
e
rror
mes
s
ages in tests
commit
|
commitdiff
|
tree
2015-11-07
T
e
e
m
u Murtola
R
emove misc
.
copyrite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Mov
e
gmx_omp
_
nth
r
eads
.
h and gmx
_
thread_affinity
.
h
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murt
o
la
Move PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtola
Mo
v
e
ns
.
h and
nsgri
d
.
h to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abr
a
ham
Move
DD h
a
shing to do
m
dec module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Rem
o
ved nbnxn k
e
r
n
el blendv optimization
commit
|
commitdiff
|
tree
2015-11-01
Teemu M
u
rt
o
la
R
emove
r
emai
n
i
n
g scoped_
p
trs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more scop
e
d_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
Teemu Mur
t
ola
Add
i
t
i
onal checks for selectio
n
input
commit
|
commitdiff
|
tree
2015-10-26
Te
e
mu Mur
t
ola
Re
m
ove some boost:
:
scoped_ptr us
e
s
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murto
l
a
C
h
ange some shared_
p
t
r
s
back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu Mur
t
ola
Make ba
s
h completions work with bash --posix
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
S
ilence Python detec
t
ion on CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murtola
Me
r
ge branch relea
s
e
-5-
1
into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
Minor
cleanup in gmx inse
r
t-molec
u
l
e
s
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murtola
Use
AtomsBuilder i
n
gmx i
n
sert-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
Use more std::vect
o
r for
s
olvate/insert-mol
e
c
u
les
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murtola
U
se
s
td::vect
o
r for makeExclusionDi
s
tances()
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
R
e
m
o
ve Selec
t
ionOpt
i
onBehav
i
or::useDefaultGro
u
ps
commit
|
commitdiff
|
tree
2015-10-02
D
avid van der Spoel
Remo
v
ed output_env_t
,
now using
g
mx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Te
e
m
u
Murtola
Move md
o
utf and traje
c
tor
y
_writing to mdl
i
b
commit
|
commitdiff
|
tree
2015-09-27
D
a
vid
v
an der Spoel
Remove
d
types/for
c
er
e
c
.
h from
ty
p
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-25
T
eem
u
Murtol
a
M
ore l
e
gacyhea
d
ers to gmxli
b
/
m
d
lib
commit
|
commitdiff
|
tree
2015-09-25
Te
e
m
u
Murto
l
a
Mo
v
e some hea
d
ers from legacyh
e
ader
s
to mdl
i
b/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtol
a
Remove types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Mu
r
tol
a
Conve
r
t
c
alc_verletb
u
f
.
c
t
o
C++
commit
|
commitdiff
|
tree
2015-09-18
T
eemu Murtola
Remove unus
e
d macros
.
h
inc
l
udes (fix build)
commit
|
commitdiff
|
tree
2015-09-09
Rossen Apostolov
Converted topology
t
o
C+
+
.
commit
|
commitdiff
|
tree
2015-09-05
Ja
m
e
s
W
.
B
a
rnett
Validate strings con
v
erted to numbers i
n
m
d
p
f
iles
commit
|
commitdiff
|
tree
2015-07-25
Teemu Mu
r
tola
Remove Options:
:
isSet()
commit
|
commitdiff
|
tree
2015-07-25
Tee
m
u Murto
l
a
Add basic groupin
g
to
O
ptions
commit
|
commitdiff
|
tree
2015-07-23
Teemu Murtola
S
plit espresso I/O routines from
confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
Split gro I/O routine
s
from con
f
io
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
T
e
emu Murtola
Split
g
96
I/O routines
from confio
.
c
pp
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
Move read
_
tps_conf() to
confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teemu M
u
rtola
Add
b
a
s
ic
tests for reading/writing
structure file
s
commit
|
commitdiff
|
tree
2015-07-20
Teemu Murtola
M
e
rge release-5-
0
into r
e
l
eas
e
-
5
-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu Murtola
More gmxfio
s
implifi
c
ati
o
n
commit
|
commitdiff
|
tree
2015-07-09
Teemu
Murtola
Fix -deff
n
m -mul
t
i
[
dir]
commit
|
commitdiff
|
tree
2015-07-04
T
eemu Murtola
Fix err
o
r wrap
p
i
ng in interactive selection inp
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murto
l
a
Tests
f
o
r
interactive selection input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Fix c
o
py-
p
a
s
te bug in g
m
x
d
istance
commit
|
commitdiff
|
tree
2015-07-04
Te
e
mu Mu
r
tola
Refactor for testing
i
nterac
t
iv
e
s
e
l
ection input
commit
|
commitdiff
|
tree
2015-07-04
T
eemu Murtola
Remo
v
e
g
mx::File (exce
p
t for Fil
e
::exists())
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murto
l
a
Replace
d
i
rect uses of gmx::
F
ile
with
s
treams
commit
|
commitdiff
|
tree
2015-07-02
Tee
m
u Murtola
Co
n
v
e
r
t
g
m
xfi
o
t
o
C++
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murto
l
a
Clean up
g
mx
f
io in
c
l
u
d
e
s
commit
|
commitdiff
|
tree
2015-07-02
Tee
m
u Murt
o
la
Reorder code within gmx
f
io
commit
|
commitdiff
|
tree
2015-07-02
Teemu
Murtola
Further
g
m
x
f
io c
l
eanup rela
t
ed t
o
xdr
h
andling
commit
|
commitdiff
|
tree
2015-06-16
Teemu Murtola
Fix bro
k
en links from t
h
e old flow cha
r
t
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Improve u
n
crus
t
i
f
y Jenkins builds
commit
|
commitdiff
|
tree
2015-06-09
Teem
u
Murtola
A
d
d descrip
t
ion
o
f reloca
t
able
bin
a
r
ies
commit
|
commitdiff
|
tree
2015-06-04
Teemu
M
urtola
Re
f
act
o
r rst parsing for con
s
ole output
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Rep
l
ac
e
gromacs
.
7
man page
w
i
th gmx
.
1
commit
|
commitdiff
|
tree
2015-06-04
Teem
u
Mu
r
tola
Document cur
r
ent help formatt
i
ng
commit
|
commitdiff
|
tree
2015-06-04
T
e
emu Murto
l
a
Ba
s
i
c
support for tit
l
es within t
o
o
l
h
elp
commit
|
commitdiff
|
tree
2015-05-27
Mar
k
Abraham
Fix warnin
g
s
from GCC 5
commit
|
commitdiff
|
tree
2015-05-25
T
eemu Mur
t
o
l
a
Overview d
o
cs for an
a
lysis nbsearch
commit
|
commitdiff
|
tree
2015-05-22
T
eemu Murtola
Al
l
o
w any order for section
s
in 'gmx help -export'
commit
|
commitdiff
|
tree
2015-05-22
T
eemu M
u
r
t
ola
Merge release
-
5
-
0
int
o
m
a
s
ter
commit
|
commitdiff
|
tree
2015-05-20
Teemu
Mu
r
t
ola
Fix
handli
n
g o
f
real-valued
'
to' select
i
on
r
anges
commit
|
commitdiff
|
tree
2015-05-11
Teemu M
u
rtola
Use
sin
g
le
v
ariable for
e
x
p
ected Dox
y
g
e
n version
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murto
l
a
M
o
ve some testu
t
i
ls and
ove
r
view docs
t
o dev guide
commit
|
commitdiff
|
tree
2015-04-24
Mark Abrah
a
m
A
dd d
e
velop
e
r docs for new documentat
i
on infrastructure
commit
|
commitdiff
|
tree
2015-04-24
T
eemu Mur
t
ola
Add sect
i
o
n
on
nam
i
ng
con
v
entions to dev manual
commit
|
commitdiff
|
tree
2015-02-13
Teemu
M
urtola
Replace some [BR]
i
n help texts with rst lit
e
rals
commit
|
commitdiff
|
tree
2015-01-24
Teemu Murtola
R
em
o
ve old sele
c
tion parser error ha
n
dlin
g
c
ode
commit
|
commitdiff
|
tree
2015-01-07
Teemu Murt
o
la
Custom program cont
e
xt fo
r
unit tests
commit
|
commitdiff
|
tree
2015-01-06
Teemu Mur
t
ola
Use xvg
r
close()
f
or fi
l
es opened wi
t
h
x
vgropen()
commit
|
commitdiff
|
tree
2015-01-02
T
e
emu M
u
rtola
Upd
a
te
co
p
yright year
in
c
opyri
t
e
.
cpp
commit
|
commitdiff
|
tree
2014-12-28
Teemu Murtola
Convert g
m
x-i
n
se
r
t-molecule
s
into p
r
oper C++
m
odule
commit
|
commitdiff
|
tree
2014-12-18
T
e
emu
Murtola
Re
w
ork gmx-solvate to
u
se analysis nbsea
r
ch
commit
|
commitdiff
|
tree
2014-12-14
Teemu Murtola
C++ int
e
r
fac
e
for
surf
a
c
e
area
c
alculation
commit
|
commitdiff
|
tree
2014-11-27
T
e
emu Mur
t
ola
Clean up
g
m
x
so
l
vate
commit
|
commitdiff
|
tree
2014-11-27
Teemu Mur
t
o
la
More control o
v
er file ba
c
k
ups
commit
|
commitdiff
|
tree
2014-11-26
Teemu Murtola
Conve
r
t surface ar
e
a calculation to
C
++
commit
|
commitdiff
|
tree
2014-11-21
T
eemu Mu
r
tola
Describe doc-check in de
v
eloper manu
a
l
commit
|
commitdiff
|
tree
2014-10-30
Teem
u
Murtola
Add more sel
e
ction
u
nit
t
ests
commit
|
commitdiff
|
tree
2014-10-30
Te
e
mu Murtola
Fix more
m
emory le
a
ks
i
n
default gro
u
p creation
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murtola
Merge r
e
leas
e
-5-0 into
m
a
ster
commit
|
commitdiff
|
tree
2014-10-28
T
eemu Mur
t
ola
Avoid
c
o
mmon
.
h inc
l
usion
in
CUDA c
o
de
commit
|
commitdiff
|
tree
2014-10-23
Te
e
mu
Murtola
Move truncate() wrapper to futil
.
h
commit
|
commitdiff
|
tree
2014-10-23
Tee
m
u
Murtola
Encapsulate use of nice()
commit
|
commitdiff
|
tree
2014-10-22
Tee
m
u Murtol
a
Collect more plat
f
orm
-
sp
e
cific code
to s
y
sin
f
o
.
h
commit
|
commitdiff
|
tree
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