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Remove historical times from t_trxframe
2016-01-12
Teemu
M
u
rt
o
la
Remove historical times fr
o
m t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu
Murtola
Su
p
port p
a
ssing tarball
M
D5 for webpag
e
build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remove vmdplugin fr
o
m
t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
Teemu
M
urtola
C
o
nver
t
more conf
i
g
.
h
d
efines
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-10
T
eemu Murt
o
la
Suppo
r
t trajectory
a
nal
y
sis
w
i
t
h any atom
s
ubset
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu
Mur
t
ola
S
upport frames with atom s
u
bsets in selections
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murtola
S
upport arbitra
r
y subset
t
r
ajectories in p
o
scalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ola
M
a
ke
f
ile names in fatal
error messag
e
s more robust
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Mu
r
tol
a
Do
n
ot
w
arn about
m
issin
g
OpenMP
w
ith GMX_GPU=
O
FF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
M
o
r
e config
.
h macro
s
to 0/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Convert some conf
i
g
.
h macros to use
0
/1
commit
|
commitdiff
|
tree
2016-01-05
Te
e
mu Murtola
Updat
e
pa
c
kaging build
commit
|
commitdiff
|
tree
2015-12-31
Te
e
m
u Murtola
Report
u
sed
d
efi
n
e
s
in check-source
commit
|
commitdiff
|
tree
2015-12-29
T
e
emu Murtola
Pa
c
kaging b
u
ild s
c
ri
p
t f
o
r
we
b
si
t
e
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u
M
u
r
tola
R
e
duce inputrec
.
h dependencie
s
commit
|
commitdiff
|
tree
2015-12-27
Teem
u
Murtola
Improve text w
r
iting in hel
p
output
commit
|
commitdiff
|
tree
2015-12-27
T
e
emu Mu
r
tola
Sourc
e
packaging wit
h
n
e
w releng
commit
|
commitdiff
|
tree
2015-12-27
Teem
u
Murtola
Further vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Te
e
mu
M
urtola
Clean
up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu
M
u
r
t
o
la
Add functiona
l
ity to TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Mur
t
ola
Fi
x
m
ost warnings with
D
o
xyg
e
n
1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtola
Update version
i
ng
for new scheme
commit
|
commitdiff
|
tree
2015-12-16
Teemu
Murtola
Move calcgri
d
.
*
to fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move main
.
*, spli
t
t
e
r
.
*
, gmx_omp_nthre
a
ds
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murto
l
a
Move read
i
np
.
*
a
nd warni
n
p
.
*
to
f
ileio/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
Murtola
Move
h
ardware detection to hardware
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move some mdrun co
d
e
o
u
t of gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
T
e
e
mu M
u
r
t
ola
M
o
ve gpu_utils etc
.
out
o
f
gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teem
u
M
u
r
tola
Install b
a
severs
i
on
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
r
t
ola
Crea
t
e
s
e
pa
r
ate m
o
dule
f
o
r tr
a
jectory data
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move
disr
e
.
*
and orires
.
*
to
l
isted-forces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murt
o
la
M
o
v
e
ifunc
.
* t
o
to
p
ology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
rtola
M
o
ve put_atoms_in_box_omp() to sim_u
t
i
l
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
R
e
m
ove to
p
ology -> fileio depen
d
en
c
y
commit
|
commitdiff
|
tree
2015-12-11
T
e
e
mu Mu
r
to
l
a
Merge
"
M
erge bran
c
h 'origin/rel
e
as
e
-5-1'
"
commit
|
commitdiff
|
tree
2015-12-09
Te
e
m
u
Murtol
a
S
p
lit txtd
u
mp
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-09
Teem
u
Murtola
Sp
l
it txtdump
.
*, p
a
rt 1
commit
|
commitdiff
|
tree
2015-12-03
Tee
m
u Mu
r
tola
M
o
v
e strdb
.
* to
u
tilit
y
/
commit
|
commitdiff
|
tree
2015-12-03
T
eem
u
Murto
l
a
Mov
e
filenm
.
* t
o
command
l
i
n
e
commit
|
commitdiff
|
tree
2015-12-02
T
e
e
mu
Mur
t
o
l
a
Split f
i
lenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
R
emov
e
to
p
o
logy -
>
md
t
ypes dep
e
ndency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remove
o
bsolete references to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Te
e
m
u
M
urtola
Merge remaini
n
g
l
e
gacyheaders/types/ to
mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Murto
l
a
Move
i
func
.
h t
o
gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
o
ve force_flags
.
h to mdli
b
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
lib
g
romacs CM
a
ke source file manag
e
m
ent
c
l
eanup
commit
|
commitdiff
|
tree
2015-11-30
T
e
e
m
u
M
urt
o
la
Move hardw
a
re info structs
t
o h
a
rdware/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urtola
C
lean up some
s
election cod
e
commit
|
commitdiff
|
tree
2015-11-23
Teemu
M
u
r
tola
Move precision
d
etection
symbols to baseversio
n
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu M
u
rtola
Remove c
o
r
r
elati
o
nfu
n
c
tions ->
md
t
ypes depende
n
cy
commit
|
commitdiff
|
tree
2015-11-21
Teemu
M
ur
t
ola
Use v
.
data() in
s
tead of &v
[
0
] fo
r
C interop
commit
|
commitdiff
|
tree
2015-11-15
Teemu M
u
rtola
Add
E
numOption with support for prope
r
enum
t
ypes
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u M
u
rtola
Fi
x
reporting
o
f unused cycle suppres
s
ions
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move network
.
h to g
m
xl
i
b/
commit
|
commitdiff
|
tree
2015-11-14
T
e
emu Murto
l
a
Move
g
mx_g
a
2la
.
h to dom
d
ec/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
R
e
move
t
_c
o
m
m
rec dependency from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
T
eemu
M
urtola
Move gmx_detect_hardware
.
h to gm
x
li
b
/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
Murt
o
la
Mo
v
e
nonbonded
.
h
t
o
g
mxlib/
n
onbonded/
commit
|
commitdiff
|
tree
2015-11-13
T
eemu
M
urtola
Let
u
sers build without compiler
warning
s
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
M
e
rge types/nsgrid
.
h into nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu Murtola
Rep
o
rt unused cycle su
p
pressions
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu Murtola
Su
p
p
o
rt inspecting exp
e
c
t
e
d error messag
e
s in tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu M
u
r
t
ol
a
R
e
move build syst
e
m for
b
oost
commit
|
commitdiff
|
tree
2015-11-10
Tee
m
u Murtola
Remov
e
r
emaining
b
o
ost
d
ep
e
ndencies
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu M
u
rt
o
la
Re
m
o
v
e mis
c
.
copy
r
ite
.
h fun
c
t
i
ons
commit
|
commitdiff
|
tree
2015-11-07
Tee
m
u Murtola
Move gm
x
_omp_nthrea
d
s
.
h
a
nd gmx_
t
hread_affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mo
v
e
P
BC en
u
ms to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move ns
.
h and n
s
grid
.
h to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-06
T
e
emu Murtola
Mo
v
e force
.
h and vs
i
te
.
h i
n
t
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu
M
ur
t
ol
a
Move typ
e
s
/rg
b
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-04
Te
e
m
u Murtola
Merge "
M
erge branch release-5-
1
"
commit
|
commitdiff
|
tree
2015-11-03
T
eemu M
u
rtola
U
pdate build
s
crip
t
s t
o
m
a
tch releng refactoring
commit
|
commitdiff
|
tree
2015-11-02
Teem
u
Murto
l
a
Replace bo
o
st::e
x
ception_ptr with std::exception_
p
tr
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murt
o
la
Remove remaining scoped_ptr
s
commit
|
commitdiff
|
tree
2015-11-01
Teemu
Murtola
Remove more
s
coped_ptr u
s
es
commit
|
commitdiff
|
tree
2015-10-28
Teemu Murtola
Remove
unused Traje
c
tory
A
nalysisModule
code
commit
|
commitdiff
|
tree
2015-10-27
T
eemu Murtola
A
d
ditional
checks for selection
in
p
u
t
commit
|
commitdiff
|
tree
2015-10-26
Teemu
M
urtola
Rem
o
ve some
b
oo
s
t:
:
scoped
_
ptr uses
commit
|
commitdiff
|
tree
2015-10-25
T
eemu Murtol
a
Fix missing
help t
e
xt for traje
c
tory ana
l
ys
i
s t
o
ol
s
commit
|
commitdiff
|
tree
2015-10-24
Te
e
mu Mu
r
tola
Ch
a
n
ge
s
o
m
e s
h
ared_ptr
s
back to unique_pt
r
commit
|
commitdiff
|
tree
2015-10-22
T
eemu Murtola
Ad
d
itional
n
orma
l
ization option
s
f
o
r gm
x
rd
f
commit
|
commitdiff
|
tree
2015-10-22
Teemu Mu
r
t
ola
Use incl
u
de_direc
t
ories(SYSTE
M
.
.
.
)
cons
i
stently
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murto
l
a
Clean
up and improve fatal error handli
n
g
commit
|
commitdiff
|
tree
2015-10-19
T
e
e
mu Murtola
Split EnumIntOption
f
r
o
m StringOpti
o
n
commit
|
commitdiff
|
tree
2015-10-14
T
eemu Mur
t
ola
Make
b
ash
c
omple
t
ions work w
i
th
b
ash --posix
commit
|
commitdiff
|
tree
2015-10-13
Tee
m
u Murtol
a
I
mprove documentation a
n
d
t
e
sts for
r
efdata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hide implementa
t
ion
details
from cmdli
n
erunner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu Mur
t
ola
Improve g
m
x sasa tests and c
l
ean up
-
o
r handling
commit
|
commitdiff
|
tree
2015-10-11
Teemu M
u
rtola
R
e
move obsolete build scr
i
p
t
s
commit
|
commitdiff
|
tree
2015-10-08
Teemu Mur
t
ola
Remove
unused erro
r
hand
l
i
n
g
code
commit
|
commitdiff
|
tree
2015-10-05
Teemu
M
u
r
t
ola
Make u
s
ing C++ type with snew() a compiler error
commit
|
commitdiff
|
tree
2015-10-05
Tee
m
u Murtola
Mo
r
e
detailed error m
e
s
s
age
f
or mis
s
ing fi
l
es
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Silence Python dete
c
tion on CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murtola
Merge
b
ra
n
ch r
e
lease-5-1 into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
tola
M
i
nor c
l
e
anup
i
n gmx ins
e
rt-molec
u
les
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murto
l
a
Use A
t
o
m
sBuilder in gmx
insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murt
o
la
Use mor
e
std::vector
f
or solvate/insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu
Murtola
U
s
e
std::vector
f
or makeExclus
i
on
D
istances()
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
M
urtol
a
R
emove
SelectionOptionBehavior::useDefau
l
tGroups
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Move reus
a
ble code
i
nto Sel
e
ction
O
ptionBe
h
a
vior
commit
|
commitdiff
|
tree
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