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Added new testing code for normal mode analysis.
2018-11-21
Pau
l
B
a
u
e
r
Merge branch
r
elease-2018 into release-2019
commit
|
commitdiff
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tree
2018-11-15
Paul Baue
r
Refine Fi
n
dSphinx
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rework GMX
A
PI
tests
commit
|
commitdiff
|
tree
2018-11-13
P
a
ul Bauer
A
dd
cool quote
commit
|
commitdiff
|
tree
2018-11-12
Paul Bau
e
r
Update to prepare for
2
01
8
.
5 po
i
nt release
commit
|
commitdiff
|
tree
2018-11-12
Paul Bau
e
r
V
e
rsion
2
018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul
Ba
u
er
Giv
e
er
r
or when rerun with identical f
i
le names
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Issue
fatal erro
r
i
f
c
heckpoi
n
t does not suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Pa
u
l Bauer
Actual
l
y fix gmx h
e
l
ix se
g
m
e
ntation fault
commit
|
commitdiff
|
tree
2018-11-07
P
a
u
l Bauer
Mark new cma
k
e var
i
ables advance
d
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add global directory
for
s
imulation test inputs
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
F
i
x
wrong
br
a
nch for regress
i
ontests
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepare for beta
3
commit
|
commitdiff
|
tree
2018-11-06
P
a
ul
Bauer
GROMACS 2
0
1
9
se
c
ond beta release
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
F
i
x
non
a
s
cii characters
i
n
m
anu
a
l re
f
erences
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
Make QM/MM code
a
lwa
y
s co
m
pile
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
G
iv
e
more i
n
fo whe
n
trying to
b
ui
l
d man
u
al
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
Bau
e
r
Fix for
m
a
tti
n
g issue
commit
|
commitdiff
|
tree
2018-11-01
Paul Ba
u
er
Prop
e
rly define Bromine
in amber
forcef
i
elds
commit
|
commitdiff
|
tree
2018-10-31
P
a
ul Baue
r
Ad
d
e
qu
a
t
i
o
n
numbers in re
f
er
e
nce manua
l
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
C
han
g
e Ta
b
le of
c
ontents
depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix link for
m
attin
g
in
d
e
veloper manua
l
commit
|
commitdiff
|
tree
2018-10-26
P
a
ul Bauer
U
pda
t
e user
d
ocum
e
ntation
o
ve
r
view
commit
|
commitdiff
|
tree
2018-10-25
Pau
l
Bauer
C
h
a
n
ge do
c
buil
d
without image convers
i
on
commit
|
commitdiff
|
tree
2018-10-24
P
a
u
l Bauer
Update
Q
M gauss
i
an
interface
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l Bauer
F
ix MPI w/o MPI
_
IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul
Bauer
Pre
p
are master fo
r
2020
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare f
o
r beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GR
O
MACS 2019
f
i
r
st beta release
commit
|
commitdiff
|
tree
2018-10-18
P
a
ul
B
auer
Rem
o
ve unu
s
e
d files
i
n docs/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix s
e
g
mentatio
n
fault in gmx helix
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
A
d
d
s
hort s
e
c
u
rit
y
no
t
ice
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Incl
u
de doi
s
trin
g
s
from zeno
d
o during release
commit
|
commitdiff
|
tree
2018-10-10
Pa
u
l Ba
u
e
r
W
rong na
m
e fo
r
repo
r
t
-
methods tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
Workaround
f
or ICC postsubmit bug
commit
|
commitdiff
|
tree
2018-10-03
Pau
l
Baue
r
Change ac
c
eptable precisio
n
in minim
i
zer test
commit
|
commitdiff
|
tree
2018-10-03
P
aul Ba
u
er
Disa
b
le
G
M
XAPI when only building mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Ba
u
er
Fi
x
include format
t
ing in gmxapi
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
Change get_at
o
m_index to
return int
commit
|
commitdiff
|
tree
2018-09-27
Paul Bauer
Add m
i
ndist output file check
commit
|
commitdiff
|
tree
2018-09-20
Paul Ba
u
er
Sep
a
r
ate metho
d
s to create localtop
and t_topology
commit
|
commitdiff
|
tree
2018-09-20
Pa
u
l B
a
uer
Alwa
y
s
u
s
e m
t
op constr
u
ctor
commit
|
commitdiff
|
tree
2018-09-17
P
aul
B
au
e
r
P
r
o
p
e
r
l
y
i
n
itialize
idef in topo
l
ogies
commit
|
commitdiff
|
tree
2018-09-14
Pau
l
B
a
uer
Remove LaTeX
f
ile
writing from gmx chec
k
commit
|
commitdiff
|
tree
2018-09-14
Paul Ba
u
er
Introduce gmx report-m
e
thods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remove ma
c
ro for group
type in topolog
y
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Ch
a
nges to docum
e
ntation build s
c
ript
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Imp
r
ove stabi
l
ity of paral
l
el d
o
c
u
m
e
ntatio
n
build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Fix
e
rror in doc
u
me
n
tation bu
i
ld
commit
|
commitdiff
|
tree
2018-09-03
Pau
l
B
auer
Allow documen
t
ation to build in parallel
commit
|
commitdiff
|
tree
2018-08-30
Paul Bau
e
r
Mo
r
e
fixe
s
f
r
om clang-tid
y
-7
commit
|
commitdiff
|
tree
2018-08-28
Paul Bauer
Fix documentation build without imagem
a
gick
commit
|
commitdiff
|
tree
2018-08-27
Pau
l
Bauer
Transfer
i
n
f
o
rmation
f
rom
o
l
d
how-to section
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
U
p
date t
o
prepare for 2018
.
4 po
i
nt releas
e
commit
|
commitdiff
|
tree
2018-08-23
P
a
ul B
a
u
e
r
Ve
r
s
i
on 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Pau
l
Baue
r
Fix trjc
o
n
v
w
h
en r
u
nning with
o
ut
a
structu
r
e
f
i
l
e
commit
|
commitdiff
|
tree
2018-08-14
Paul Bauer
Updated links in user
g
uide
commit
|
commitdiff
|
tree
2018-08-07
Paul
B
au
e
r
Remove duplicate entry for Doxygen from dev
m
anual
commit
|
commitdiff
|
tree
2018-08-01
Paul Bauer
Fix -ski
p
optio
n
f
or gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix bfactor
output
commit
|
commitdiff
|
tree
2018-07-24
Paul Bauer
Change manual section on rest
a
rts w/o checkpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul
B
a
u
er
Fix gmx solva
t
e with multiple s
o
lvent
molecule types
commit
|
commitdiff
|
tree
2018-06-07
Pa
u
l B
a
uer
C
h
ange use o
f
t_in
p
file to
s
t
d
::vector
commit
|
commitdiff
|
tree
2018-06-07
P
aul B
a
uer
Remove macros in input file r
e
ading
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
Fix
P
QR
f
ile ou
t
put
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow use of empty b
o
x inform
a
tion
i
n
solven
t
file
s
commit
|
commitdiff
|
tree
2018-05-04
Paul Ba
u
er
Fix
m
d
-cpi
-noappend
commit
|
commitdiff
|
tree
2018-04-27
Pa
u
l Bauer
F
i
x file re
a
din
g
in gmx
sans
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Reo
r
ganize f
i
les for refere
n
c
e manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Spli
t
up a
n
alysis c
h
apter in
r
efere
n
ce manual
commit
|
commitdiff
|
tree
2018-04-26
Pau
l
B
a
uer
Spl
i
t u
p
special t
o
pics
secti
o
n i
n
manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Spli
t
up t
o
pology s
e
ction in manual
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul Bau
e
r
Split
u
p a
l
gorithms manual page
commit
|
commitdiff
|
tree
2018-04-25
Pau
l
Bauer
Add page bre
a
ks in ref
e
r
e
nce manual
commit
|
commitdiff
|
tree
2018-04-25
Pau
l
Ba
u
er
Split
u
p Inter
a
c
tion functions manual
p
age
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Change image conversion to only be build once
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Conve
r
t manual from L
a
TeX to Markup
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Second
c
han
g
e tracking
c
ommit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Intermediate co
m
mi
t
to t
r
ack
c
h
a
n
g
es to
manual
commit
|
commitdiff
|
tree
2018-04-18
P
a
u
l
Ba
u
e
r
R
emove obsolete v
a
riable prec gro fil
e
output
commit
|
commitdiff
|
tree
2018-04-17
Paul
B
aue
r
Fi
x
l
egac
y
t
opology me
m
ory error
commit
|
commitdiff
|
tree
2018-03-29
Pa
u
l B
a
uer
Fi
x
cmake Sphinx dete
c
t
ion for
versions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-16
Paul Bauer
Only f
r
e
e
t
o
po
l
ogy when allocated
commit
|
commitdiff
|
tree
2018-02-26
Pa
u
l B
a
uer
Change
T
NG f
i
le op
e
ning
commit
|
commitdiff
|
tree
2018-02-01
Pau
l
Ba
u
e
r
Ad
d
i
nformation
f
or
n
2t f
i
l
e
fo
r
mat
commit
|
commitdiff
|
tree
2018-01-18
Paul Ba
u
er
A
d
d
contribut
i
o
n
i
nformation to
webpage
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
Fix gmx msd when using
COM removal an
d
molecule
s
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
C
o
rrect dih
e
dral rest
r
aint section in Manual
commit
|
commitdiff
|
tree
2017-12-19
Paul B
a
uer
R
emoved -sk
i
p opti
o
n
f
r
o
m gm
x
energy
commit
|
commitdiff
|
tree
2017-12-14
P
a
ul Bauer
R
emove
P
B
C
before genera
t
ing TP
R
with
group
s
cheme
commit
|
commitdiff
|
tree
2017-12-11
Paul
B
auer
Fewer messages when -cpi
file is not present
commit
|
commitdiff
|
tree
2017-12-11
P
a
ul Bauer
D
i
sall
o
w
combination of PME-user and verlet cut
o
ff
commit
|
commitdiff
|
tree
2017-12-08
Paul
B
au
e
r
A
d
d
information regarding xlc compile
r
commit
|
commitdiff
|
tree
2017-11-27
Paul Bau
e
r
Add GPU task information
to u
s
er-guide
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First g
e
neral addi
t
ions to the
d
ocument
a
tion
commit
|
commitdiff
|
tree
2017-11-01
P
a
u
l
Bauer
Small c
h
ange to La
T
eX
m
anual
generat
i
on
commit
|
commitdiff
|
tree
2017-11-01
P
a
u
l
B
a
uer
Fixing missing references in web documentation
commit
|
commitdiff
|
tree
2017-10-11
Paul Bau
e
r
Cha
n
ge to modules for build of w
e
b documentation
commit
|
commitdiff
|
tree