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Generalize command-line test output file checking
2015-10-03
Tee
m
u Mu
r
tola
Use mor
e
std::ve
c
tor for solvate/inse
r
t-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use std::vect
o
r for makeExclusionDistances
(
)
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Murtola
Remove SelectionOptionBehavior::useDefa
u
ltGr
o
ups
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van der Spo
e
l
Removed output_env_t, now us
i
ng gmx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Move mdoutf and trajectory_
w
riting to mdlib
commit
|
commitdiff
|
tree
2015-09-27
David van de
r
Spoel
Removed
t
ypes/
f
orcerec
.
h f
r
om typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-25
T
eem
u
M
urtola
More legacyhead
e
rs to gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murto
l
a
Move
some headers from
l
eg
a
cyheaders to mdlib/gmx
l
ib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
u
rt
o
l
a
Remov
e
types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Murt
o
l
a
Convert calc_ver
l
e
tbuf
.
c
t
o C++
commit
|
commitdiff
|
tree
2015-09-18
T
e
emu
M
urtola
R
e
move unused macros
.
h
includes (fix b
u
ild)
commit
|
commitdiff
|
tree
2015-09-09
Rossen Apostolov
Converted topology to C
+
+
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
Barnett
V
alidate
s
trings
c
onve
r
ted to numbers
i
n mdp files
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
R
e
m
o
v
e Options::isSet()
commit
|
commitdiff
|
tree
2015-07-25
Teem
u
Murtola
A
dd
basic
grouping to Options
commit
|
commitdiff
|
tree
2015-07-23
Te
e
m
u
M
u
rtol
a
Split esp
r
esso I/O rou
t
i
n
e
s fr
o
m confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu
Murtola
Split gro
I
/
O ro
u
tines fr
o
m
con
f
io
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu
M
u
rtola
Split g96
I
/O r
o
utines
from
c
on
f
io
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
T
e
emu
M
ur
t
ola
Move
r
e
ad_
t
p
s
_conf() to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murt
o
la
Add
b
asi
c
t
e
s
ts
f
or rea
d
i
n
g/writi
n
g structu
r
e file
s
commit
|
commitdiff
|
tree
2015-07-20
Teemu Mur
t
ola
M
e
rg
e
release-5-0 into re
l
ease-5-1
commit
|
commitdiff
|
tree
2015-07-10
Teemu Mur
t
ola
More
gmxfi
o
simplification
commit
|
commitdiff
|
tree
2015-07-09
Teemu Murtola
Fi
x
-
deffnm -multi[dir]
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Mur
t
ola
F
ix error wrapping i
n
interactive
s
election inp
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Tests for inte
r
ac
t
i
v
e
sel
e
ction i
n
pu
t
commit
|
commitdiff
|
tree
2015-07-04
Te
e
mu Mu
r
tola
Fix co
p
y-p
a
s
te bug
i
n gmx di
s
tan
c
e
commit
|
commitdiff
|
tree
2015-07-04
T
e
e
mu Murtola
Refactor for testi
n
g
i
nteractive selection input
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Murtola
Remove g
m
x
:
:File
(
except for File::exists())
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murto
l
a
R
eplace dir
e
c
t uses
of
g
mx::File with
s
t
reams
commit
|
commitdiff
|
tree
2015-07-02
Teemu M
u
rt
o
la
Conve
r
t gmxfi
o
to C++
commit
|
commitdiff
|
tree
2015-07-02
T
eemu
Mur
t
ola
Clean up gmx
f
io incl
u
d
e
s
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murtola
Reo
r
der code within gmxfio
commit
|
commitdiff
|
tree
2015-07-02
Tee
m
u Murtola
Further gmxfio c
l
ean
u
p related to xdr
handling
commit
|
commitdiff
|
tree
2015-06-16
Teemu Murtola
Fi
x
broken
links from the ol
d
fl
o
w chart
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Improve un
c
r
u
stify Jenkins bu
i
lds
commit
|
commitdiff
|
tree
2015-06-09
Teemu M
u
r
t
o
l
a
Add description o
f
relocatable binar
i
e
s
commit
|
commitdiff
|
tree
2015-06-04
T
e
emu Murtola
R
efactor rst parsing for co
n
sol
e
output
commit
|
commitdiff
|
tree
2015-06-04
Teemu M
u
rto
l
a
R
e
place gromacs
.
7 man page with gmx
.
1
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Document current help
f
or
m
atting
commit
|
commitdiff
|
tree
2015-06-04
Teem
u
Mur
t
o
l
a
B
asic
s
upport for titles w
i
thin
t
ool help
commit
|
commitdiff
|
tree
2015-05-27
Mark Abraha
m
Fix war
n
ings from GCC 5
commit
|
commitdiff
|
tree
2015-05-25
T
e
emu Mur
t
o
l
a
Overview docs for ana
l
y
s
is
n
bsear
c
h
commit
|
commitdiff
|
tree
2015-05-22
Teemu M
u
r
tola
Allow a
n
y
o
r
d
e
r for sections in 'g
m
x hel
p
-exp
o
rt'
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Merge r
e
l
ease-5-0
into mast
e
r
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murto
l
a
Fi
x
handling of real-val
u
ed 'to' selection ranges
commit
|
commitdiff
|
tree
2015-05-11
Teemu Murtola
Use single variable fo
r
expected Doxygen version
commit
|
commitdiff
|
tree
2015-05-10
Teemu
M
urtola
M
o
v
e some testutils
a
nd overview doc
s
t
o
dev guide
commit
|
commitdiff
|
tree
2015-04-24
Mark Abraham
Ad
d
develo
p
er docs f
o
r new do
c
umentation
infrastructure
commit
|
commitdiff
|
tree
2015-04-24
Teem
u
Murtola
A
d
d s
e
cti
o
n on naming conventions to dev m
a
n
ual
commit
|
commitdiff
|
tree
2015-02-13
Teemu Murtola
Rep
l
a
c
e som
e
[
BR] in help tex
t
s with rs
t
literals
commit
|
commitdiff
|
tree
2015-01-24
Teemu M
u
rtola
R
e
move old
s
ele
c
tion parser e
r
r
or hand
l
ing
code
commit
|
commitdiff
|
tree
2015-01-07
T
eemu Murtola
Custom progra
m
c
o
ntext for unit te
s
ts
commit
|
commitdiff
|
tree
2015-01-06
Teemu Mu
r
t
ol
a
U
s
e xvgrclose() for files op
e
ned with xvgropen
(
)
commit
|
commitdiff
|
tree
2015-01-02
Te
e
m
u
Mur
t
ola
Update copyrigh
t
year in cop
y
r
i
te
.
cp
p
commit
|
commitdiff
|
tree
2014-12-28
T
e
emu Murtola
Convert gmx-i
n
sert-mol
e
cules in
t
o proper C
+
+
m
odule
commit
|
commitdiff
|
tree
2014-12-18
Teemu M
u
r
tola
Rework gmx
-
solvat
e
to use an
a
lysi
s
nbsearch
commit
|
commitdiff
|
tree
2014-12-14
Te
e
mu Murto
l
a
C
++ inter
f
ace fo
r
surface area
c
alculation
commit
|
commitdiff
|
tree
2014-11-27
Teemu
M
urt
o
l
a
Clean up gmx solvate
commit
|
commitdiff
|
tree
2014-11-27
T
e
e
mu Murtola
More
control o
v
er file
b
ackups
commit
|
commitdiff
|
tree
2014-11-26
Te
e
m
u Mur
t
o
l
a
Con
v
ert surface area calcula
t
ion to
C
++
commit
|
commitdiff
|
tree
2014-11-21
Te
e
m
u Murtola
Describe do
c
-che
c
k in de
v
e
loper manual
commit
|
commitdiff
|
tree
2014-10-30
Teemu Murtola
Ad
d
more selection un
i
t tests
commit
|
commitdiff
|
tree
2014-10-30
Teemu
M
urtola
Fix mor
e
memory l
e
aks i
n
default gro
u
p creatio
n
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murto
l
a
M
erge
rel
e
ase-5-0 into master
commit
|
commitdiff
|
tree
2014-10-28
T
eemu
Murtola
Avoid com
m
o
n
.
h
i
nclusion in CUDA code
commit
|
commitdiff
|
tree
2014-10-23
T
e
emu Murtola
M
ove tr
u
ncate() wrapper to
futil
.
h
commit
|
commitdiff
|
tree
2014-10-23
Tee
m
u Murtol
a
Encapsulate use
o
f n
i
ce()
commit
|
commitdiff
|
tree
2014-10-22
Te
e
m
u
Murtola
Collec
t
m
o
r
e
platform-s
p
ecif
i
c
c
ode to sysinfo
.
h
commit
|
commitdiff
|
tree
2014-10-22
T
eemu Murtola
Rename c
o
mmon
.
h to cl
a
sshelpe
r
s
.
h
commit
|
commitdiff
|
tree
2014-10-14
Teemu Mur
t
o
l
a
Chec
k
confi
g
.
h
u
sage in doc-check
commit
|
commitdiff
|
tree
2014-09-21
Teem
u
Mur
t
o
la
I
n
t
ro
d
uce a variable to i
d
entify in-sourc
e
build
commit
|
commitdiff
|
tree
2014-09-21
T
eemu
M
urt
o
la
Skip m
a
n/html/
c
omple
t
ion generation if
not need
e
d
commit
|
commitdiff
|
tree
2014-09-13
Teemu Murtola
Extend s
u
pport for fl
o
a
t
/do
u
ble t
o
lerances in testing
commit
|
commitdiff
|
tree
2014-09-12
Te
e
mu Murtola
Run include order chec
k
i
n
doc-
c
heck
commit
|
commitdiff
|
tree
2014-09-05
Teemu M
u
rto
l
a
Remov
e
un
n
ec
e
s
s
a
r
y config
.
h inc
l
ud
e
s
commit
|
commitdiff
|
tree
2014-09-05
Tee
m
u Murtola
Move
so
m
e defines to
gmxpre
.
h for thread-MPI
commit
|
commitdiff
|
tree
2014-09-04
Teemu Murtola
Inclu
d
e con
f
ig
.
h dir
e
c
tly if used
commit
|
commitdiff
|
tree
2014-08-23
Mark
A
bra
h
am
G
e
ne
r
alize
markdown config
u
rati
o
n machinery
commit
|
commitdiff
|
tree
2014-08-22
Teem
u
M
urtola
Mo
v
e -nice h
a
ndling to CommandLineMo
d
ul
e
Ma
n
a
g
e
r
commit
|
commitdiff
|
tree
2014-08-20
Teemu Mu
r
tola
M
i
sc
.
gm
x
pre
.
h-related ch
a
nge
s
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Merg
e
rele
a
se-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Remov
e
unused config
.
h d
e
fines
commit
|
commitdiff
|
tree
2014-08-19
T
eemu Murt
o
la
Intr
o
duce gm
x
pre
.
h
for truly global definitions
commit
|
commitdiff
|
tree
2014-08-14
Teemu Murtola
Fix CMake p
a
c
kage c
o
nfig after
r
ecen
t
version c
h
ang
e
s
commit
|
commitdiff
|
tree
2014-08-10
Teemu
Murtola
I
m
p
rov
e
initAfterF
i
r
stFrame() u
s
ability
commit
|
commitdiff
|
tree
2014-08-10
Te
e
m
u M
u
rtola
Make
ve
c
.
h const-correct with bot
h
C
a
nd
C
++
commit
|
commitdiff
|
tree
2014-08-10
Teemu Murtol
a
Basic e
x
clusion
support fo
r
analysis
nbse
a
rch
commit
|
commitdiff
|
tree
2014-08-10
Rolan
d
Schu
l
z
Merge release
-
4-6 into rel
e
ase-
5
-0
commit
|
commitdiff
|
tree
2014-08-09
Teemu Murtola
Add Selection::h
a
sOnlyA
t
o
ms()
commit
|
commitdiff
|
tree
2014-08-07
Teem
u
Murtola
Basic
s
upp
o
rt for
2D
nei
g
hbo
r
h
ood s
e
a
rch for
a
naly
s
is
commit
|
commitdiff
|
tree
2014-08-04
Te
e
mu Murtola
V
erify
MD5 sum for FFTW
d
ow
n
l
o
a
d
commit
|
commitdiff
|
tree
2014-08-03
Teem
u
Mu
r
tola
Che
c
k
fra
m
e a
t
om count before
e
val
u
a
t
in
g
select
i
ons
commit
|
commitdiff
|
tree
2014-07-24
Teemu
M
urtola
Do n
o
t
actual
l
y install
u
n
i
quept
r
.
h
commit
|
commitdiff
|
tree
2014-07-10
Te
e
mu Murtola
Bump
SOVERSION
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murto
l
a
Clean up gm
x
_header_confi
g
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murt
o
l
a
M
erge release-5-0 into master
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murt
o
la
Im
p
rove modu
l
e depend
e
ncy
g
raph layout
commit
|
commitdiff
|
tree
2014-07-08
Teemu Mu
r
tola
Mo
v
e GMX_CX
X
1
1
to config
.
h
commit
|
commitdiff
|
tree
2014-07-08
T
eemu Mu
r
to
l
a
Remove
g
mx_unique_ptr from opti
o
ns pub
l
i
c headers
commit
|
commitdiff
|
tree
2014-07-08
Teemu M
u
rtola
Remove selec
t
ion h
e
lp from
S
e
lectionCollection
commit
|
commitdiff
|
tree
next