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Include doi strings from zenodo during release
2018-10-10
Paul Bauer
Inclu
d
e
doi st
r
ings from ze
n
odo durin
g
relea
s
e
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong name
f
o
r report-m
e
thods tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
W
o
r
kar
o
und for ICC p
o
sts
u
bmit
b
u
g
commit
|
commitdiff
|
tree
2018-10-03
Paul
Bauer
Change accept
a
ble
p
r
ecision i
n
minimizer test
commit
|
commitdiff
|
tree
2018-10-03
Paul Ba
u
er
Disable GMXAPI when only buildin
g
mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul
B
auer
Fix include forma
t
ting
i
n gmxapi
commit
|
commitdiff
|
tree
2018-10-01
Paul Bau
e
r
Change get_atom_
i
n
d
ex
t
o return
int
commit
|
commitdiff
|
tree
2018-09-20
P
a
ul Bauer
Sep
a
rat
e
m
ethods to
c
reate localtop and t_topolog
y
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
A
lway
s
use m
t
op co
n
structor
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
P
roperly ini
t
ial
i
ze idef in topo
l
ogies
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
R
e
mo
v
e La
T
eX
file writing from gmx check
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Int
r
o
d
uce g
m
x
r
eport-met
h
o
d
s
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remove macro for group ty
p
e
i
n
topolog
y
commit
|
commitdiff
|
tree
2018-09-05
P
aul Ba
u
er
Ch
a
nges
t
o documen
t
ation build script
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
I
mprove stab
i
l
i
ty o
f
parallel documentation
build
commit
|
commitdiff
|
tree
2018-09-03
Paul B
a
uer
Fix error in docum
e
ntati
o
n build
commit
|
commitdiff
|
tree
2018-09-03
P
aul Baue
r
Allow doc
u
mentation to build
i
n
parallel
commit
|
commitdiff
|
tree
2018-08-30
Paul Bauer
M
ore fixes from c
l
a
ng-tidy
-
7
commit
|
commitdiff
|
tree
2018-08-28
Paul Ba
u
er
Fix
document
a
tion build
without i
m
agemagick
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
T
ransfer informat
i
o
n from old how-to section
commit
|
commitdiff
|
tree
2018-08-23
Pa
u
l Bauer
Update
to prepare for 2018
.
4 point rele
a
se
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
V
e
rsion 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Paul B
a
uer
Fix trjconv when running without a structure f
i
le
commit
|
commitdiff
|
tree
2018-08-14
P
a
ul
Bauer
U
p
dat
e
d
links in use
r
guide
commit
|
commitdiff
|
tree
2018-08-07
Pau
l
Bauer
Remove
duplicat
e
entry for
Doxygen from d
e
v manual
commit
|
commitdiff
|
tree
2018-08-01
Paul Baue
r
Fix -sk
i
p
option
f
o
r gmx
r
m
s
commit
|
commitdiff
|
tree
2018-07-30
P
a
ul Bauer
Fix
bfactor output
commit
|
commitdiff
|
tree
2018-07-24
Paul Bauer
Change man
u
al
section o
n
res
t
a
r
t
s
w/o checkpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix gmx solva
t
e wi
t
h mu
l
tiple
solve
n
t molecule typ
e
s
commit
|
commitdiff
|
tree
2018-06-07
Paul Bauer
Chan
g
e use of t_inpf
i
le
to std::vec
t
or
commit
|
commitdiff
|
tree
2018-06-07
Paul
Ba
u
er
Remove macro
s
i
n
input
file re
a
ding
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
Fix PQR file o
u
t
put
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disall
o
w
use of em
p
ty
b
ox information in solvent
files
commit
|
commitdiff
|
tree
2018-05-04
P
a
u
l Bauer
F
i
x
md
-cpi
-n
o
append
commit
|
commitdiff
|
tree
2018-04-27
Paul Ba
u
er
Fix
fi
l
e reading
in gmx
s
ans
commit
|
commitdiff
|
tree
2018-04-26
Paul B
a
uer
R
e
o
r
ganize files fo
r
referen
c
e
manual
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul Bauer
S
plit u
p
analysis chapter
i
n reference
m
a
n
ual
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul Bauer
Split
u
p special topics sect
i
on
i
n
m
a
n
ual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Spl
i
t
u
p
topology section in manu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Paul
B
auer
Split
u
p alg
o
ri
t
hms man
u
al page
commit
|
commitdiff
|
tree
2018-04-25
P
a
ul
B
auer
Add pag
e
breaks in r
e
ference manual
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l Bauer
Split up
I
nteractio
n
func
t
ions
m
anual pag
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Bau
e
r
Chang
e
image conversion to only be build once
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
C
onv
e
rt manual from LaTeX to
M
arkup
commit
|
commitdiff
|
tree
2018-04-21
Paul Ba
u
er
Sec
o
nd
chang
e
tracking commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Baue
r
Interme
d
iate commi
t
to track changes to ma
n
ual
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
Remove obsolete va
r
iabl
e
prec gr
o
file output
commit
|
commitdiff
|
tree
2018-04-17
Paul
B
auer
Fi
x
le
g
acy topolo
g
y m
e
mory
e
r
ror
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
F
ix c
m
ake Sphinx detection f
o
r versions >
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-16
P
a
ul
B
auer
Only free topo
l
ogy when
a
llocated
commit
|
commitdiff
|
tree
2018-02-26
P
a
ul Bauer
Change TNG
f
ile opening
commit
|
commitdiff
|
tree
2018-02-01
P
a
u
l
Bauer
Add inf
o
r
mation for n2t file format
commit
|
commitdiff
|
tree
2018-01-18
Paul B
a
ue
r
Add contribution informatio
n
to webpage
commit
|
commitdiff
|
tree
2018-01-04
Paul Ba
u
er
Fix
gmx
m
sd when us
i
ng COM remova
l
a
nd molecu
l
es
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct
dihedral
r
estraint section in Manual
commit
|
commitdiff
|
tree
2017-12-19
Paul Bauer
Removed -ski
p
o
pt
i
on
f
rom g
m
x energy
commit
|
commitdiff
|
tree
2017-12-14
Paul
B
a
ue
r
R
e
move PBC befo
r
e generating
TPR w
i
th group sch
e
m
e
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Fewer me
s
sages when -cpi file is not present
commit
|
commitdiff
|
tree
2017-12-11
P
a
ul
B
auer
D
i
s
a
l
l
ow combi
n
ation of PME
-
u
ser and
v
erlet cu
t
off
commit
|
commitdiff
|
tree
2017-12-08
Paul
Bauer
A
dd information regar
d
ing
xlc compile
r
commit
|
commitdiff
|
tree
2017-11-27
Pau
l
B
auer
Add GPU task
information to user-g
u
ide
commit
|
commitdiff
|
tree
2017-11-21
Paul
Bau
e
r
First gener
a
l
a
dditions t
o
the
doc
u
me
n
tation
commit
|
commitdiff
|
tree
2017-11-01
P
a
ul
B
a
uer
Small chan
g
e
to LaT
e
X m
a
nual
g
enerat
i
on
commit
|
commitdiff
|
tree
2017-11-01
P
aul Ba
u
er
F
i
x
ing missing refere
n
c
e
s
i
n web documentation
commit
|
commitdiff
|
tree
2017-10-11
Paul Bau
e
r
C
hang
e
t
o
modules for build of
web do
c
u
m
entation
commit
|
commitdiff
|
tree