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Fix cmake Sphinx detection for versions >1.6.4
2014-10-28
D
a
vi
d
van de
r
S
poel
E
ven
m
ore refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
David
v
a
n
der Spoel
R
eorganizing a
n
alysis
of correlation functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van
de
r
Sp
o
el
Fixe
s
potential bu
g
in neighborsearch
i
ng
.
commit
|
commitdiff
|
tree
2014-09-17
Davi
d
van der Spoel
Merge release-5
-
0 into master
commit
|
commitdiff
|
tree
2014-09-10
David van der
Spo
e
l
Remov
e
.
tpa,
.
tpb,
.
tpx,
.
trj
f
iles
.
Par
t
of #
1
500
.
commit
|
commitdiff
|
tree
2014-08-30
Da
v
id van d
e
r Spoe
l
Fix
e
s
i
s
s
u
e with vsiten a
n
d verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
David v
a
n
der Spoel
Fixed incon
s
ist
e
ncy
in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David van der
Spoe
l
Fixes
#1532, SEGV in
g_cur
r
ent
.
commit
|
commitdiff
|
tree
2014-06-25
David
van
d
er Spoel
Adde
d
check for domain de
c
omposition and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-24
D
a
v
i
d van
d
e
r Spoe
l
Added check
i
n gromp
p
for
she
l
ls and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spo
e
l
Impl
e
men
t
ed fatal error for nstcalc
e
nergy!=1
w
i
th shells
.
commit
|
commitdiff
|
tree
2014-06-13
D
a
vid van
d
er Spoel
Fix
m
emory-usage
e
r
ror in g_chi
commit
|
commitdiff
|
tree
2014-06-11
Da
v
id va
n
de
r
Spoel
Fixes bug w
h
e
r
e -e and -
d
t flags did not work
a
nymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van d
e
r Spoel
Merge "
M
e
rge release-5-0 into master"
commit
|
commitdiff
|
tree
2014-06-07
D
avid van der Spoel
M
e
rge r
e
lease-5-0
into maste
r
commit
|
commitdiff
|
tree
2014-06-02
David van der Spoel
Fix
e
d
wron
g
journal reference in manu
a
l
commit
|
commitdiff
|
tree
2014-05-31
D
a
vi
d
v
an d
e
r Spoel
Permit tr
j
conv to rea
d
and
w
rit
e
velo
c
i
t
ies with T
N
G
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der Spoel
Fixes a
c
omplica
t
ed
b
ug
i
n g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
David van der Spoel
Added cmake profiling support
commit
|
commitdiff
|
tree
2014-04-02
D
avid
van d
e
r Spoel
Remove
d
p
ossibility
o
f compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David van
d
er S
p
oel
Fixed
compilation issu
e
i
n fgrid
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van d
e
r Spoe
l
Six new quotes from cl
a
ssic literature
.
commit
|
commitdiff
|
tree
2014-02-11
Da
v
id v
a
n
de
r
Spoel
Fix
e
d another vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
Da
v
id
v
an
de
r
Sp
o
el
Moved
cond
i
ti
o
n
a
l cmake
code fo
r
v
mdio
.
commit
|
commitdiff
|
tree
2014-01-28
Da
v
id van der
S
p
oel
M
o
ved random number generato
r
code to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
David van
der Spo
e
l
Thi
s
patc
h
moves the stati
s
ti
c
s
l
i
brary to
its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David va
n
d
e
r Spoel
T
h
is patch moves preprocessing
heade
r
s to gmxpreproces
s
commit
|
commitdiff
|
tree
2014-01-15
Davi
d
van der Spoel
Thi
s
patch mo
v
es the nrama
.
[ch] t
o
the gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
a
vid
v
an
der Spoe
l
C
leaned up list of
G
RO
M
ACS authors
commit
|
commitdiff
|
tree
2014-01-09
David van
der
S
p
o
el
Fix
e
d p
r
ecision i
n
th
e
rmal expans
i
on c
o
effi
c
ient calc
.
commit
|
commitdiff
|
tree
2013-12-23
D
a
v
id van der Spoel
Fixed co
m
p
i
l
a
t
ion issue due to
gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
Davi
d
van
der
Spoel
Mor
e
Nobel quotes and other
s
commit
|
commitdiff
|
tree
2013-11-07
Da
v
id
van der
Spoel
12
n
ew quo
t
es
commit
|
commitdiff
|
tree
2013-09-30
David van
de
r
Sp
o
el
Ch
a
nge name
o
f gm
x
du
m
p to dump and gmxcheck t
o
che
c
k
commit
|
commitdiff
|
tree
2013-09-29
D
a
vid van de
r
Spoel
Fixes
bug in processing virtual_sites
n
in g
r
ompp
.
commit
|
commitdiff
|
tree
2013-09-26
David van der S
p
oel
Made MW of the Vsite
p
a
rtic
l
e
t
yp
e
.
commit
|
commitdiff
|
tree
2013-09-21
David
v
a
n der
Spoel
Moved ngmx to C++, renamed
it to vie
w
.
commit
|
commitdiff
|
tree
2013-08-30
D
avi
d
va
n
d
e
r Spoel
U
p
d
a
t
e
d g_cluster
commit
|
commitdiff
|
tree
2013-07-24
Dav
i
d
van der Spoel
Fixes #13
1
2 uninitia
l
ized error
i
n g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David van
d
er Spoel
Added
c
i
t
a
tio
n
to fre
e
volume p
a
per
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spoel
New analysis tool
t
o co
m
put
e
the
f
r
e
e volum
e
and tot
a
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David
v
an der
Spoel
Fixe
s
#
119
4
e
rror rea
d
i
n
g 4
.
5
.
5 t
p
r
files wi
t
h dihres
commit
|
commitdiff
|
tree
2013-05-16
David v
a
n der
Spoel
Fixed two co
m
pilation
issues
.
commit
|
commitdiff
|
tree
2013-05-02
David
van der Spoel
Fixes
#
1238 g_hydorder does not c
a
ll
s
et_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spoel
Merge
"Upda
t
e
d so
u
rce for Va
n
der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David
va
n
d
e
r
Spo
e
l
Updated source for
V
a
n
der Waals
r
adii
.
commit
|
commitdiff
|
tree
2013-04-16
Dav
i
d
van der Spoel
Me
r
ge "corrected
g
rompp rvdw
c
h
arg
e
-g
r
oup radii
c
heck
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David va
n
d
e
r Spoel
Merge "add
e
d mdrun ch
e
ck for Verlet+perturbed atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van
d
e
r Spoe
l
Merg
e
"A
d
d histogram out
p
ut for '
g
m
x
g
angle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David van der Spoel
F
i
x
e
s #1183 PBC bug in g_mindist
commit
|
commitdiff
|
tree
2013-02-15
David
v
a
n
de
r
Sp
o
el
M
e
rge "Fixed an initializa
t
io
n
issue
in gmx_di
p
oles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David v
a
n
der Spoel
Plai
n
tex
t
quotes
.
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoel
Merge "Fixing
t
rjconv -sub" int
o
release-4-5-
p
a
t
ches
commit
|
commitdiff
|
tree
2013-01-14
Da
v
id van der Spoel
Merge "Noting
t
ha
t
and why gmxdu
m
p -
s
-sys i
s
b
roken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Spoel
Fixes #994 conf
u
sion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van der Spoel
Merge "Remo
v
ed ref
e
r
ence
to nonexi
s
te
n
t file in g_
h
eli
x
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
Da
v
id van der Spoel
Merg
e
"Merge release-
4
-5-patches into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David va
n
der Sp
o
el
F
ixe
s
#103
5
NaN in
g_cluster
output
.
commit
|
commitdiff
|
tree
2012-11-20
Dav
i
d van der
S
poel
Fix
e
s
bug i
n
g_hbond that
m
akes it
produce
fatal error
.
commit
|
commitdiff
|
tree
2012-11-17
David van der Spoel
Merg
e
"Ad
d
ed grompp
w
arning" into release-4-6
commit
|
commitdiff
|
tree
2012-11-17
David
van
d
er Spoe
l
Merge "Remove rest of the
x
ml support" into release-4
-
6
commit
|
commitdiff
|
tree
2012-11-16
David
v
an der Spoel
Merge
"Removes
u
n
used
f
iles" i
n
to release-4-
6
commit
|
commitdiff
|
tree
2012-11-12
David van der
S
po
e
l
Fixes #1020 option
s
in g_e
n
emat
commit
|
commitdiff
|
tree
2012-10-26
David
van der Spoel
Merge "Fixed Pulp Fict
i
on quote" into release-4-5-patches
commit
|
commitdiff
|
tree
2012-10-21
David van d
e
r Spoe
l
Fixed Bug #5
9
3 about memo
r
y
hole i
n
trjcat
.
commit
|
commitdiff
|
tree
2012-10-13
David van der Spoel
M
e
r
ge "Fixing issues with replica e
x
change" int
o
release-4-6
commit
|
commitdiff
|
tree
2012-10-12
David van der
S
poel
Merge
"[tools] g_sa
n
s - add trajectory avereging"
commit
|
commitdiff
|
tree
2012-10-04
Dav
i
d van der Spoel
S
et return val
u
e
to FALSE (0) in est
i
mate_d
t
i
n libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
Davi
d
van der Spoel
Merge
"Adapte
d
N
M
R rel
a
ted data to
n
ew p
d
b format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
Dav
i
d van der Spoe
l
A
dapted
N
MR related
d
a
ta to new pd
b
format
.
commit
|
commitdiff
|
tree
2012-09-04
David van der S
p
oel
Made tutorial
s
lightly less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van der Spoel
Opt
i
onal computation
o
f
f
luct
.
props in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David
v
a
n der Spoel
M
e
r
ge "Autogenerate
g
r
omacs
.
7 from programs
.
txt" into
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David
v
an
der
Sp
o
el
M
e
r
ge
"
I
m
p
r
ov
e
Pr
o
gramInfo
a
nd
use it everywh
e
re
.
"
commit
|
commitdiff
|
tree
2012-06-30
David van der S
p
o
e
l
F
i
xed bug i
n
f
r
ee energy calculat
i
on for Morse
potent
i
al
s
commit
|
commitdiff
|
tree
2012-06-21
David van
d
er Spoel
F
i
x
es #
9
61
-
S
hake reports wro
n
g error
commit
|
commitdiff
|
tree
2012-06-16
Da
v
id v
a
n
d
er Spoel
Fixes #882 - l
o
oping
b
u
g
i
n
trxio
.
c
commit
|
commitdiff
|
tree
2012-05-27
David van der
Spoel
M
e
rge "ad
d
ed ex
p
li
c
it sqrtf to the float version
o
f
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
D
a
v
i
d
van der Spoel
Me
r
ge "grompp now retains
t
he
o
rder of
b
onds
c
onverted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
David
v
an d
e
r S
p
o
el
Merge "R
e
moved
unused code from
s
rc/k
e
rnel/
.
"
commit
|
commitdiff
|
tree
2012-04-29
Davi
d
van der Sp
o
el
Merge "changed num
b
er of ia
t
oms for F_
S
ETTLE from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David
van de
r
Spoel
Merge "added support for
graphs not
star
t
ing at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
D
avid va
n
der Spoe
l
Merge "
[
to
o
ls] g_sans - sp
l
i
t
ed out f
i
xes and added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van der Spoel
Merge "Various improvements to shell code" into release
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Da
v
id van der Spoel
Merge "Ad
d
ed support for dss
p
2
.
X with the -ver opt
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David v
a
n
der Spoel
M
e
r
g
e "Expanded the help
text regarding the -r2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David van der Spoel
Merge "Improved pdb2gmx error messa
g
e" into releas
e
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David van
d
er
Spo
e
l
Merge "Fix typo
in Cla
n
g
CFlags" into
r
e
l
e
a
se-4-5-patch
e
s
commit
|
commitdiff
|
tree
2012-03-18
David
v
an der Spoel
Merge "Mer
g
e release-4-5-patches into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David
v
an d
e
r Spo
e
l
Removed qho
p
fi
l
es from this branc
h
.
commit
|
commitdiff
|
tree
2012-03-10
D
avid van der Sp
o
el
Vib
r
a
t
ion
spectra from velocity ACF
or
N
o
rm
a
l
m
odes
.
commit
|
commitdiff
|
tree
2012-03-09
Dav
i
d van der
Spo
e
l
M
e
rge "Improved
c
ryptic error message
"
into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
David
v
a
n der
S
poel
Merge
"Minimal
sup
p
ort fo
r
C
lan
g
" into release-
4
-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
David v
a
n der Spoe
l
Merge "Mino
r
format
t
in
g
fixes to
.
mdp option docu
m
enta
t
ion
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
David van der Spoel
Mer
g
e "I
m
proved the accuracy of the sd1 integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
D
a
v
i
d van
de
r
Spoel
M
e
r
ge "g_sa
n
s -
t
ool
t
o
compute SANS spe
c
tra"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Da
v
id van der
Spoel
Merge "Fixed error message to identify the
c
or
r
ect
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
D
a
vid van
der
Spoel
Me
r
ge "Fixed tr
j
c
onv
-
sub"
into rel
e
ase-4-5-patches
commit
|
commitdiff
|
tree
2012-02-01
D
avi
d
van d
e
r Spoel
Merg
e
"Improved err
o
r message
"
into r
e
l
ease-4-5-p
a
tche
s
commit
|
commitdiff
|
tree
2012-01-31
D
avid va
n
der Spoel
Merg
e
"Fix
I
CC on Windows Buil
d
" into release-4-5-patch
e
s
commit
|
commitdiff
|
tree
next