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Move ns.h and nsgrid.h to mdlib/
2015-11-06
T
e
emu Murtola
Move ns
.
h and n
s
grid
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Move DD hashing to domdec module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
R
emo
v
ed nbnxn kernel blendv optimization
commit
|
commitdiff
|
tree
2015-11-01
Teem
u
Murtola
Remove remaining sc
o
ped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murto
l
a
A
dd
i
tional c
h
e
cks for select
i
on i
n
put
commit
|
commitdiff
|
tree
2015-10-26
T
eemu Murtol
a
R
e
move s
o
me boost::scope
d
_p
t
r u
s
es
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtol
a
Change some shared
_
p
trs back to unique
_
ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu M
u
rto
l
a
Make bas
h
completions work with
bash --posix
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Silence Python detecti
o
n
on
C
M
a
ke reru
n
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
M
erge bra
n
ch re
l
ease-
5
-
1 into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Mi
n
or cleanup in gmx i
n
sert-molec
u
le
s
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu
M
u
r
t
ola
Us
e
AtomsBuild
e
r in
g
mx insert-
m
olecul
e
s
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u
Murtola
Use
more std
:
:vecto
r
for
s
o
lvate/insert-m
o
lecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use st
d
::vector for makeExc
l
u
sionDistan
c
e
s()
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murt
o
la
Remove SelectionOptionBehavior::use
D
e
f
aultGroup
s
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Re
m
ov
e
d output
_
en
v
_t, no
w
u
s
ing gm
x
_ou
t
put_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teem
u
M
urtola
Move mdoutf and
trajectory_writing to mdlib
commit
|
commitdiff
|
tree
2015-09-27
D
a
vid
van der
Spo
e
l
Re
m
o
ved types/forcerec
.
h from typed
e
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu
Murtola
Mor
e
legacyhead
e
rs to gm
x
lib/
m
dlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
u
rto
l
a
Mov
e
s
o
m
e
h
e
aders from le
g
acyheaders to mdlib/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Mur
t
o
l
a
Remove
types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Te
e
m
u
Mur
t
ola
C
onv
e
rt calc_verletbuf
.
c
to
C
++
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
Remov
e
unused macros
.
h includes (fix build)
commit
|
commitdiff
|
tree
2015-09-09
Rossen Apostolov
Conv
e
rted topology to C++
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
B
arnett
Validate strings c
o
nverted to num
b
ers in mdp file
s
commit
|
commitdiff
|
tree
2015-07-25
T
e
e
mu Murtola
Remove Option
s
::isSet()
commit
|
commitdiff
|
tree
2015-07-25
T
eemu Murtola
A
dd basic group
i
ng to Options
commit
|
commitdiff
|
tree
2015-07-23
Teemu Mur
t
ola
Split espresso I/O
r
ou
t
ines fr
o
m
con
f
io
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Tee
m
u Mur
t
ola
Split
g
r
o
I/O rout
i
n
e
s
f
rom c
o
nf
i
o
.
c
p
p
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtol
a
Spli
t
g96 I/O routin
e
s from confio
.
cp
p
commit
|
commitdiff
|
tree
2015-07-22
Teemu
Mur
t
ola
Move
read_tps_conf()
to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtol
a
Add ba
s
ic
t
es
t
s for readin
g
/
writi
n
g s
t
r
u
cture file
s
commit
|
commitdiff
|
tree
2015-07-20
Teemu Mu
r
tola
Merge release-
5
-
0 in
t
o release-
5
-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu Murtola
More gmxfio simp
l
ification
commit
|
commitdiff
|
tree
2015-07-09
Teemu Murtola
Fix -
d
e
ffnm -m
u
lti[dir]
commit
|
commitdiff
|
tree
2015-07-04
T
ee
m
u
Murtola
Fix error wrapping in interactive sele
c
tion inp
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu
M
urtola
Tests for interactive selection
i
nput
commit
|
commitdiff
|
tree
2015-07-04
T
e
emu Murtola
Fi
x
copy-paste bug in
g
mx distance
commit
|
commitdiff
|
tree
2015-07-04
Teemu Mu
r
tola
Refactor f
o
r tes
t
ing interactiv
e
selection
input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
R
e
mov
e
gmx::File (except for Fi
l
e::exists())
commit
|
commitdiff
|
tree
2015-07-04
T
e
e
mu
M
urto
l
a
R
eplace dire
c
t uses of
gmx::File with s
t
rea
m
s
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtol
a
Conv
e
rt gmxfio to C++
commit
|
commitdiff
|
tree
2015-07-02
Te
e
mu Mu
r
tola
C
l
ean up gmxfio includes
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
Reo
r
der
code wi
t
hin gmxfio
commit
|
commitdiff
|
tree
2015-07-02
Te
e
mu
M
u
rtola
Further gmx
f
io
c
lean
u
p relate
d
to xdr handli
n
g
commit
|
commitdiff
|
tree
2015-06-16
Teemu Murtol
a
Fix
b
roken links
from
t
he old flow ch
a
rt
commit
|
commitdiff
|
tree
2015-06-12
Tee
m
u
Murtola
Improve uncrusti
f
y
J
enkins b
u
i
l
ds
commit
|
commitdiff
|
tree
2015-06-09
Teemu
Murtola
Add description of re
l
o
c
a
table binaries
commit
|
commitdiff
|
tree
2015-06-04
Te
e
m
u Murtola
Refactor rst parsing for con
s
ole
o
u
tput
commit
|
commitdiff
|
tree
2015-06-04
Tee
m
u M
u
rtol
a
Repl
a
ce gromac
s
.
7
m
an page with gmx
.
1
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
D
o
cument
c
urrent help forma
t
ting
commit
|
commitdiff
|
tree
2015-06-04
Te
e
m
u M
u
rtola
Basic su
p
port
f
or titles within
t
ool help
commit
|
commitdiff
|
tree
2015-05-27
Mark Abra
h
am
Fix wa
r
nings from
G
C
C
5
commit
|
commitdiff
|
tree
2015-05-25
Teemu
Murtola
O
verview d
o
cs for ana
l
ysi
s
nbsearch
commit
|
commitdiff
|
tree
2015-05-22
T
e
em
u
Murtola
A
llow any order for sectio
n
s in
'gmx
h
elp -expor
t
'
commit
|
commitdiff
|
tree
2015-05-22
T
e
e
mu Murto
l
a
Merge
releas
e
-
5
-
0 into
m
a
s
t
er
commit
|
commitdiff
|
tree
2015-05-20
Teemu
M
urtola
Fix
handling of real-va
l
u
ed 'to'
selection range
s
commit
|
commitdiff
|
tree
2015-05-11
Teemu M
u
r
t
o
la
U
se
single variable for expected
Doxy
g
en v
e
rsion
commit
|
commitdiff
|
tree
2015-05-10
T
e
emu Murtola
Mov
e
som
e
test
u
t
i
ls
a
nd overview docs to
d
ev
g
u
ide
commit
|
commitdiff
|
tree
2015-04-24
Mar
k
Abr
a
h
am
Add d
e
v
e
loper docs for new doc
u
mentati
o
n
infrastructure
commit
|
commitdiff
|
tree
2015-04-24
T
e
emu Murtola
Add section
on naming
c
onv
e
ntions to dev manual
commit
|
commitdiff
|
tree
2015-02-13
Teemu
M
urt
o
la
Re
p
l
a
ce some [BR]
i
n
h
elp tex
t
s wit
h
rst literals
commit
|
commitdiff
|
tree
2015-01-24
Teem
u
M
u
r
t
ol
a
Rem
o
ve old selection
pa
r
s
er error h
a
ndli
n
g code
commit
|
commitdiff
|
tree
2015-01-07
Tee
m
u Mu
r
t
o
la
Custom program c
o
ntext
fo
r
unit tests
commit
|
commitdiff
|
tree
2015-01-06
Teemu Mur
t
ola
U
se
xvgrclose() for
f
iles
o
p
ened wit
h
xvgropen()
commit
|
commitdiff
|
tree
2015-01-02
Teemu M
u
rtola
U
pdate
c
opy
r
ight year i
n
copy
r
ite
.
cpp
commit
|
commitdiff
|
tree
2014-12-28
Teemu Murto
l
a
Convert gmx-insert-molecules into proper C++ module
commit
|
commitdiff
|
tree
2014-12-18
Tee
m
u M
u
rtola
Rew
o
rk g
m
x
-sol
v
ate to use analysis nbsearch
commit
|
commitdiff
|
tree
2014-12-14
Teemu
M
urtola
C++ i
n
terface for
s
u
r
face area calculation
commit
|
commitdiff
|
tree
2014-11-27
Teemu Murtol
a
Cl
e
an up gmx so
l
vate
commit
|
commitdiff
|
tree
2014-11-27
Teemu Murtola
More
c
ontro
l
over fi
l
e backup
s
commit
|
commitdiff
|
tree
2014-11-26
Teemu
Murtola
Convert su
r
face area ca
l
c
u
l
a
tion to C++
commit
|
commitdiff
|
tree
2014-11-21
T
e
emu M
u
rtola
Desc
r
ibe doc-ch
e
ck in
de
v
eloper
m
a
n
u
al
commit
|
commitdiff
|
tree
2014-10-30
Teem
u
Murtola
Add more selectio
n
unit test
s
commit
|
commitdiff
|
tree
2014-10-30
Teemu Murtola
Fix mor
e
me
m
ory leaks in default group
c
reation
commit
|
commitdiff
|
tree
2014-10-29
Teemu
Mur
t
ola
Merge
release-5-
0
into master
commit
|
commitdiff
|
tree
2014-10-28
Teemu Murtola
Avoid com
m
on
.
h
incl
u
sion in CUDA
c
ode
commit
|
commitdiff
|
tree
2014-10-23
T
eemu Murtola
Move truncate() wra
p
per to
f
util
.
h
commit
|
commitdiff
|
tree
2014-10-23
Teemu Murtola
Encaps
u
late use of nice()
commit
|
commitdiff
|
tree
2014-10-22
Tee
m
u
M
urtola
Collec
t
mo
r
e
platf
o
rm-specific
code
t
o
sysi
n
fo
.
h
commit
|
commitdiff
|
tree
2014-10-22
T
eem
u
Murt
o
la
Re
n
ame co
m
m
on
.
h
t
o c
l
asshelpe
r
s
.
h
commit
|
commitdiff
|
tree
2014-10-14
Teem
u
Murto
l
a
Check config
.
h usage in doc-che
c
k
commit
|
commitdiff
|
tree
2014-09-21
Teemu Murtola
Introduce a variable to identify in
-
source build
commit
|
commitdiff
|
tree
2014-09-21
Tee
m
u Murtola
Skip man/h
t
m
l
/c
o
m
pletion generat
i
o
n if not
n
e
e
ded
commit
|
commitdiff
|
tree
2014-09-13
Teemu Murtola
E
x
tend
s
uppo
r
t
for float/d
o
u
b
l
e
tolerances in testing
commit
|
commitdiff
|
tree
2014-09-12
Te
e
mu Murtola
Ru
n
inclu
d
e ord
e
r check in doc-check
commit
|
commitdiff
|
tree
2014-09-05
T
e
emu
M
urtola
Remove unnecessar
y
config
.
h includes
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
M
ove some defin
e
s to gmxpre
.
h for thread-
M
PI
commit
|
commitdiff
|
tree
2014-09-04
Teemu Mu
r
tola
Includ
e
config
.
h di
r
ectly if used
commit
|
commitdiff
|
tree
2014-08-23
Mark Abraham
Genera
l
ize
markd
o
w
n configuration
machin
e
ry
commit
|
commitdiff
|
tree
2014-08-22
Teemu Murt
o
la
Mov
e
-nice handli
n
g to
Co
m
mandLineModu
l
eM
a
nager
commit
|
commitdiff
|
tree
2014-08-20
Teemu Mu
r
to
l
a
Misc
.
gmxpre
.
h-related ch
a
ng
e
s
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Merge relea
s
e-5-0
i
n
t
o master
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Re
m
ove u
n
used config
.
h de
f
ines
commit
|
commitdiff
|
tree
2014-08-19
Teemu Murtol
a
I
ntrod
u
ce gmxp
r
e
.
h fo
r
truly
g
lobal
de
f
initions
commit
|
commitdiff
|
tree
2014-08-14
Teemu
M
urtola
F
ix C
M
ake
package config after
recent version changes
commit
|
commitdiff
|
tree
2014-08-10
Teem
u
M
urtola
Improve in
i
tAfterFirstFrame() usability
commit
|
commitdiff
|
tree
2014-08-10
T
eemu Murtola
Make vec
.
h c
o
nst-co
r
rect with both C and C+
+
commit
|
commitdiff
|
tree
2014-08-10
Teemu
M
urtola
Basi
c
ex
c
lusio
n
support for analysis nbsearch
commit
|
commitdiff
|
tree
next