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Prepare for beta 2
2018-10-22
Paul B
a
uer
P
repar
e
fo
r
b
e
t
a
2
commit
|
commitdiff
|
tree
2018-10-22
Paul
B
auer
GROMACS 2019 first beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remov
e
unused files in docs/
m
anual
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Incl
u
de d
o
i str
i
ngs from zenodo during releas
e
commit
|
commitdiff
|
tree
2018-10-10
P
a
ul Bauer
Wrong name for report-methods tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
W
o
rkaround for ICC p
o
stsubmi
t
bug
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change acceptable precision in
minimizer tes
t
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Disable GMXA
P
I when
o
nly
b
uilding mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Bauer
Fix
i
nclude
fo
r
matting in
gmxapi
commit
|
commitdiff
|
tree
2018-10-01
Paul B
a
ue
r
Change get
_
atom_inde
x
t
o retur
n
int
commit
|
commitdiff
|
tree
2018-09-20
Pau
l
Bauer
Separate methods to cr
e
ate loca
l
top and
t_
t
opo
l
o
gy
commit
|
commitdiff
|
tree
2018-09-20
Paul
Bauer
Always
u
se mtop
c
o
n
str
u
ctor
commit
|
commitdiff
|
tree
2018-09-17
Paul Ba
u
er
Proper
l
y
in
i
t
i
alize i
d
e
f
in topol
o
gie
s
commit
|
commitdiff
|
tree
2018-09-14
P
aul Bauer
Remove LaTeX file writing
f
r
o
m gmx check
commit
|
commitdiff
|
tree
2018-09-14
Paul B
a
u
e
r
In
t
roduc
e
gmx
report-methods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remove mac
r
o for grou
p
type in topology
commit
|
commitdiff
|
tree
2018-09-05
Pa
u
l Bauer
Chang
e
s to docu
m
e
ntation bu
i
ld script
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Improve stabil
i
ty of para
l
lel documenta
t
ion b
u
ild
commit
|
commitdiff
|
tree
2018-09-03
Paul Baue
r
Fix error i
n
doc
u
mentat
i
o
n build
commit
|
commitdiff
|
tree
2018-09-03
Pau
l
Bauer
Allo
w
documentation to build
i
n paral
l
el
commit
|
commitdiff
|
tree
2018-08-30
Pa
u
l Bauer
More fixes fro
m
clang-tidy
-
7
commit
|
commitdiff
|
tree
2018-08-28
P
a
ul Bauer
Fix document
a
t
i
o
n
build w
i
thout imagemagick
commit
|
commitdiff
|
tree
2018-08-27
P
aul Bau
e
r
T
r
ansfer
infor
m
ation
from old h
o
w-t
o
section
commit
|
commitdiff
|
tree
2018-08-23
P
aul
B
aue
r
Update to pre
p
are for 2018
.
4
point release
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Ver
s
ion 2
0
18
.
3
commit
|
commitdiff
|
tree
2018-08-22
Pau
l
Bauer
Fix trjconv when r
u
n
ning without a str
u
c
t
ure file
commit
|
commitdiff
|
tree
2018-08-14
Paul Bauer
Upd
a
ted
links in user gui
d
e
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remove dup
l
i
cate entry for Doxyge
n
fr
o
m dev manual
commit
|
commitdiff
|
tree
2018-08-01
P
aul Bauer
F
i
x
-skip option for
gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul Ba
u
er
Fix bfactor outp
u
t
commit
|
commitdiff
|
tree
2018-07-24
P
a
ul Bauer
C
h
ange manual
s
e
c
tion on res
t
art
s
w
/o
checkp
o
i
n
t
commit
|
commitdiff
|
tree
2018-06-08
P
au
l
Bauer
Fix
g
m
x
s
olva
t
e
with multiple solvent
m
olec
u
l
e
types
commit
|
commitdiff
|
tree
2018-06-07
Pa
u
l B
a
u
e
r
Ch
a
nge
u
s
e
of t_inpfile to st
d
::vector
commit
|
commitdiff
|
tree
2018-06-07
Paul
Bauer
Remove macros
i
n i
n
put file
r
eadi
n
g
commit
|
commitdiff
|
tree
2018-06-06
P
au
l
Bau
e
r
Fix PQ
R
f
ile output
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallo
w
use o
f
empty box inf
o
rmation
i
n solv
e
nt files
commit
|
commitdiff
|
tree
2018-05-04
Paul Bauer
F
ix md -cpi -
n
o
a
pp
e
nd
commit
|
commitdiff
|
tree
2018-04-27
Pa
u
l B
a
u
er
Fix file
readi
n
g in
g
mx san
s
commit
|
commitdiff
|
tree
2018-04-26
Pau
l
Bauer
Reor
g
anize files for refere
n
c
e
m
anual
commit
|
commitdiff
|
tree
2018-04-26
Paul
Bauer
Split up analysis chapter in r
e
ference manual
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
Split up special topic
s
s
ection in
m
anual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up
t
opology
section in manu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Sp
l
it
u
p algorithms
m
a
nu
a
l pa
g
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page breaks i
n
r
eference manual
commit
|
commitdiff
|
tree
2018-04-25
Paul
B
auer
S
p
l
i
t u
p
In
t
eraction fu
n
ctions m
a
nual page
commit
|
commitdiff
|
tree
2018-04-25
P
a
u
l
B
auer
Cha
n
ge
ima
g
e conversion
t
o
only be build once
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Co
n
ve
r
t manual
f
rom LaTeX to M
a
rku
p
commit
|
commitdiff
|
tree
2018-04-21
Paul Bau
e
r
S
e
c
o
n
d
change tracking commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermed
i
ate commi
t
t
o tr
a
ck changes to m
a
nu
a
l
commit
|
commitdiff
|
tree
2018-04-18
Paul
Bauer
Re
m
ove obsolete vari
a
bl
e
prec gro
file output
commit
|
commitdiff
|
tree
2018-04-17
Paul
Bauer
Fix l
e
gac
y
topolog
y
memory
e
rro
r
commit
|
commitdiff
|
tree
2018-03-29
Paul
B
auer
F
ix cm
a
ke
S
phinx detection for ve
r
sions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
O
n
ly
free to
p
ology when al
l
ocated
commit
|
commitdiff
|
tree
2018-02-26
P
aul Bauer
Change
TNG file opening
commit
|
commitdiff
|
tree
2018-02-01
Paul Baue
r
Add i
n
form
a
t
ion for n2t
file format
commit
|
commitdiff
|
tree
2018-01-18
Paul
B
aue
r
Add contribution in
f
o
r
mation t
o
webpage
commit
|
commitdiff
|
tree
2018-01-04
Pa
u
l
Bauer
Fix gmx msd when using
C
OM
r
emoval and molecules
commit
|
commitdiff
|
tree
2018-01-03
Pau
l
B
a
u
er
Correct dihedral restraint s
e
ction in Manual
commit
|
commitdiff
|
tree
2017-12-19
Pa
u
l
Bauer
Removed -skip opt
i
on from gmx energy
commit
|
commitdiff
|
tree
2017-12-14
Paul Bauer
Remove PB
C
before generati
n
g
T
PR w
i
t
h group sche
m
e
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
F
e
wer mes
s
ages when -cpi file is n
o
t present
commit
|
commitdiff
|
tree
2017-12-11
P
aul Bauer
Dis
a
llow combi
n
ation
o
f PME-u
s
er
and
ver
l
et cu
t
off
commit
|
commitdiff
|
tree
2017-12-08
Paul Bauer
Add
i
nfor
m
ation r
e
g
a
rding xlc compiler
commit
|
commitdiff
|
tree
2017-11-27
Pa
u
l Bauer
Add GPU task
i
nform
a
tion to user-guide
commit
|
commitdiff
|
tree
2017-11-21
P
a
ul
B
auer
First gen
e
ral add
i
tions to
the docume
n
tation
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
Smal
l
change to
L
aTeX manual generation
commit
|
commitdiff
|
tree
2017-11-01
Paul
Baue
r
Fi
x
ing mi
s
s
i
ng re
f
erenc
e
s in we
b
do
c
umentatio
n
commit
|
commitdiff
|
tree
2017-10-11
Paul Bau
e
r
Change to modules for build of we
b
doc
u
mentation
commit
|
commitdiff
|
tree