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Merge "Merge release-2019 branch into master"
2018-12-19
Pau
l
Bauer
Merge "Merge release-2019 branch into master"
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Add matrix e
n
try
to t
e
s
t externa
l
FFTW
b
uil
d
commit
|
commitdiff
|
tree
2018-12-17
Paul
Bauer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul Ba
u
e
r
Copy p
a
rallelisa
t
io
n
i
nfo
f
rom old webpage
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
GROMACS 2019 Rel
e
a
se candidat
e
commit
|
commitdiff
|
tree
2018-12-11
Paul Baue
r
P
r
oper
l
y check
f
o
r
M
SVC
in build scr
i
pt
commit
|
commitdiff
|
tree
2018-12-10
P
a
ul Bauer
Us
e
more
c
onst refere
n
ces in to
p
olog
y
cod
e
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable gmxapi by default
commit
|
commitdiff
|
tree
2018-12-10
Paul Ba
u
e
r
Make r
e
le
a
se notes html on
l
y
commit
|
commitdiff
|
tree
2018-12-10
Paul B
a
u
er
Change
toctree depth in
PDF manual
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix energy
h
ist
o
ry
rea
d
i
ng
commit
|
commitdiff
|
tree
2018-11-30
Paul
B
auer
Rec
r
e
a
te flo
w
c
hart figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bau
e
r
Mor
e
fixes f
o
r
Im
a
ge
M
agick test script
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul Bauer
M
a
ke Imagemagick
a
v
a
ilability more v
i
sibl
e
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix
r
e
ference ma
n
ua
l
image s
i
zes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix reference
manual doc bui
l
d
commit
|
commitdiff
|
tree
2018-11-28
Paul B
a
uer
Fix
g
cc-8
warnings
commit
|
commitdiff
|
tree
2018-11-26
Pa
u
l Bauer
F
i
x newline pri
n
ti
n
g in -v o
u
tput
commit
|
commitdiff
|
tree
2018-11-22
Pa
u
l B
a
uer
Prepa
r
e for 20
1
9
r
eleas
e
c
andid
a
te
commit
|
commitdiff
|
tree
2018-11-22
P
aul Bauer
GR
O
M
A
CS 2019 third beta release
commit
|
commitdiff
|
tree
2018-11-21
Paul
B
aue
r
M
erge branch r
e
lease-2018 into releas
e
-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul
Bauer
R
efine
FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
R
e
wor
k
G
M
X
API
tests
commit
|
commitdiff
|
tree
2018-11-13
P
a
ul Bauer
Add cool quote
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Update to prep
a
re fo
r
2
018
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
Paul Ba
u
er
Version 2018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul
B
auer
Give er
r
or when rerun with
identical file names
commit
|
commitdiff
|
tree
2018-11-08
P
a
ul Bauer
I
s
sue fatal error if checkpoint does not su
i
t the
.
t
p
r
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
A
c
tually fix gmx heli
x
s
e
gment
a
tion fault
commit
|
commitdiff
|
tree
2018-11-07
Paul Baue
r
Mark ne
w
c
m
ake variables advanc
e
d
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add
g
lobal directory
for simulation test inputs
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
Fix wrong branc
h
for regre
s
sionte
s
ts
commit
|
commitdiff
|
tree
2018-11-06
Paul B
a
u
er
Pre
p
are for beta3
commit
|
commitdiff
|
tree
2018-11-06
P
a
ul Ba
u
er
GROMAC
S
2
019 second bet
a
release
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
Bauer
Fix non ascii c
h
aract
e
rs in manual refe
r
en
c
es
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make Q
M
/MM
c
ode always compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give more
i
nfo when trying to
build m
a
nual
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
auer
Fix forma
t
ting issue
commit
|
commitdiff
|
tree
2018-11-01
Paul Ba
u
e
r
Properly defin
e
Bromine in amber forcef
i
el
d
s
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add
equation
numb
e
r
s
i
n
refer
e
nce man
u
al
commit
|
commitdiff
|
tree
2018-10-30
P
a
u
l
B
auer
Ch
a
nge
T
able of cont
e
nts dept
h
commit
|
commitdiff
|
tree
2018-10-26
Pau
l
Bauer
F
ix link forma
t
ting in developer manual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Upd
a
t
e
user documentation overview
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change doc build without
i
mage
c
onversion
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Upda
t
e Q
M
gau
s
sian interfac
e
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Fix MPI
w/o
MPI_IN_PLAC
E
commit
|
commitdiff
|
tree
2018-10-22
Paul Bau
e
r
Prepare maste
r
for 2020
commit
|
commitdiff
|
tree
2018-10-22
Paul B
a
u
e
r
P
r
epare for beta
2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GRO
M
AC
S
2019 first beta release
commit
|
commitdiff
|
tree
2018-10-18
P
aul Bauer
Rem
o
ve unused file
s
in
d
ocs/m
a
nual
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix segment
a
tion fault in g
m
x helix
commit
|
commitdiff
|
tree
2018-10-11
Pau
l
Bauer
A
dd
sh
o
rt secu
r
ity notice
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Inclu
d
e doi string
s
from z
e
nodo during relea
s
e
commit
|
commitdiff
|
tree
2018-10-10
Paul Ba
u
er
Wrong name for re
p
ort-methods tool
commit
|
commitdiff
|
tree
2018-10-08
Pa
u
l
B
a
uer
W
orkaround for ICC po
s
t
s
ubmit bug
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change acceptab
l
e precisi
o
n
in
m
inimizer
test
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
D
i
sable GMXAPI when only building md
r
un
commit
|
commitdiff
|
tree
2018-10-02
P
a
ul
B
auer
Fix
i
nclude
f
ormatting in gmx
a
pi
commit
|
commitdiff
|
tree
2018-10-01
Paul
B
auer
C
h
ange get
_
atom_in
d
ex t
o
r
eturn
i
n
t
commit
|
commitdiff
|
tree
2018-09-27
P
aul Bauer
Add mind
i
st out
p
ut
file check
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separat
e
metho
d
s
t
o crea
t
e
l
ocaltop and t_t
o
polog
y
commit
|
commitdiff
|
tree
2018-09-20
P
a
ul Ba
u
e
r
A
l
ways use mtop con
s
t
r
uctor
commit
|
commitdiff
|
tree
2018-09-17
Paul B
a
uer
Proper
l
y in
i
t
i
a
lize idef in to
p
ologies
commit
|
commitdiff
|
tree
2018-09-14
Paul Baue
r
Remove LaTeX
f
i
l
e
w
r
iting
from
gmx check
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
I
n
troduce g
m
x r
e
port-methods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bau
e
r
Remo
v
e
ma
c
ro f
o
r
g
ro
u
p type in topology
commit
|
commitdiff
|
tree
2018-09-05
Paul
B
auer
Changes to documentation build scrip
t
commit
|
commitdiff
|
tree
2018-09-05
P
a
ul Bauer
Improve stability of p
a
rallel do
c
umentation build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Fix error i
n
documentation build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Allow
d
ocume
n
tation to bui
l
d i
n
pa
r
allel
commit
|
commitdiff
|
tree
2018-08-30
P
aul Bauer
More fixes fro
m
cla
n
g-t
i
dy-7
commit
|
commitdiff
|
tree
2018-08-28
Paul Bauer
Fix do
c
u
mentation
b
uild without imagem
a
gick
commit
|
commitdiff
|
tree
2018-08-27
P
aul B
a
uer
Tran
s
fer
i
nform
a
tion from o
l
d how
-
to section
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Update to prepare for 2018
.
4 poi
n
t rele
a
s
e
commit
|
commitdiff
|
tree
2018-08-23
Paul
Bauer
V
e
rsion 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Paul Bauer
Fix trjconv wh
e
n r
u
nning without a
st
r
uctu
r
e file
commit
|
commitdiff
|
tree
2018-08-14
Paul Ba
u
e
r
Updated
links in u
s
er
g
uide
commit
|
commitdiff
|
tree
2018-08-07
Pau
l
Bauer
R
e
mov
e
duplicate entry for Doxygen from dev manua
l
commit
|
commitdiff
|
tree
2018-08-01
Paul
B
a
u
er
F
ix
-
skip opt
i
on for gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix
bfact
o
r output
commit
|
commitdiff
|
tree
2018-07-24
Pa
u
l Bau
e
r
Chang
e
m
anual sect
i
on on resta
r
ts w
/
o checkpo
i
nt
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix g
m
x solvate wi
t
h
m
ultiple
solvent molec
u
le ty
p
es
commit
|
commitdiff
|
tree
2018-06-07
Paul Bauer
Ch
a
n
ge use
o
f
t_in
p
fil
e
to std::
v
ect
o
r
commit
|
commitdiff
|
tree
2018-06-07
Paul Ba
u
er
Re
m
ov
e
macros i
n
input file reading
commit
|
commitdiff
|
tree
2018-06-06
Paul Baue
r
F
ix
PQR file output
commit
|
commitdiff
|
tree
2018-05-30
Paul B
a
uer
D
i
s
allow
u
se of e
m
pty
b
ox information in
s
olvent
files
commit
|
commitdiff
|
tree
2018-05-04
Pa
u
l
B
auer
Fix md -c
p
i -noap
p
end
commit
|
commitdiff
|
tree
2018-04-27
Paul
Bauer
Fi
x
file rea
d
in
g
i
n gmx
s
ans
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Re
o
r
g
anize
f
iles
f
or
r
eference
ma
n
ual
commit
|
commitdiff
|
tree
2018-04-26
P
au
l
B
auer
Split
u
p analysis ch
a
p
ter in referen
c
e ma
n
ual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
S
p
lit up
s
pecial topics section in manual
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bauer
Split up top
o
logy sect
i
on in ma
n
ual
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bau
e
r
Split up al
g
o
rithms
m
a
nua
l
pag
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page bre
a
ks in reference manual
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Sp
l
it
u
p
Interaction
functions manual page
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l
B
a
uer
Change image
conver
s
i
o
n to only
b
e build once
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
C
o
nve
r
t manu
a
l from LaTeX to Mark
u
p
commit
|
commitdiff
|
tree
2018-04-21
Paul
Bauer
Second change tracking com
m
it
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Inte
r
m
edia
t
e co
m
mit to
track changes
to
manua
l
commit
|
commitdiff
|
tree
2018-04-18
P
au
l
Bauer
Rem
o
ve
obsolete variable prec gro f
i
l
e
ou
t
pu
t
commit
|
commitdiff
|
tree
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