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Workaround for ICC postsubmit bug
2018-10-08
Paul Baue
r
Workaround for ICC
p
o
s
t
su
b
mit bug
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change acceptable
p
recision in minimizer
t
est
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Disable
G
MXAPI when only building mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Bauer
Fix include formatting in
g
mxapi
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
C
h
ange get_atom_inde
x
to return in
t
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate
m
ethods
t
o
c
reate lo
c
altop and
t
_
topology
commit
|
commitdiff
|
tree
2018-09-20
Pa
u
l Bauer
Always use mtop constructor
commit
|
commitdiff
|
tree
2018-09-17
Paul Ba
u
er
P
rope
r
l
y
i
nitialize idef
i
n topologies
commit
|
commitdiff
|
tree
2018-09-14
Paul Ba
u
er
Remove
L
a
Te
X
file writing from gm
x
c
heck
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Introdu
c
e gmx re
p
or
t
-
m
ethods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Rem
o
ve macro f
o
r g
r
ou
p
ty
p
e
in
top
o
l
ogy
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Changes to documenta
t
ion
b
u
ild script
commit
|
commitdiff
|
tree
2018-09-05
P
a
ul Bau
e
r
Improve stability
o
f parallel
docum
e
nta
t
i
on build
commit
|
commitdiff
|
tree
2018-09-03
Paul
Bau
e
r
Fix e
r
ror i
n
documentation build
commit
|
commitdiff
|
tree
2018-09-03
Paul Ba
u
e
r
A
l
l
o
w document
a
tion to bu
i
ld in paralle
l
commit
|
commitdiff
|
tree
2018-08-30
Pau
l
Baue
r
More f
i
xes from
clang
-
ti
d
y
-7
commit
|
commitdiff
|
tree
2018-08-28
Paul Bauer
Fix do
c
u
m
e
n
tat
i
on build without image
m
agick
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
Trans
f
er infor
m
a
tion from o
l
d how-to
sect
i
on
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Up
d
ate
t
o prepare for 201
8
.
4
p
o
i
nt
r
elease
commit
|
commitdiff
|
tree
2018-08-23
Paul
B
auer
Ver
s
ion
201
8
.
3
commit
|
commitdiff
|
tree
2018-08-22
Paul Bauer
Fi
x
tr
j
conv when running
w
ithout a
s
tructure file
commit
|
commitdiff
|
tree
2018-08-14
Paul B
a
uer
Updat
e
d link
s
in user
g
u
ide
commit
|
commitdiff
|
tree
2018-08-07
Pa
u
l B
a
uer
Remove du
p
licate entry for
Dox
y
gen from dev manual
commit
|
commitdiff
|
tree
2018-08-01
P
aul Bauer
Fix -s
k
ip option
f
or gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix bfact
o
r
o
u
tpu
t
commit
|
commitdiff
|
tree
2018-07-24
Paul B
a
uer
C
h
ange ma
n
ual section on restarts
w
/o checkpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix gmx solvate with multi
p
le solve
n
t mole
c
ule
types
commit
|
commitdiff
|
tree
2018-06-07
Pa
u
l
B
a
uer
C
h
an
g
e use of t_inpfile to
s
td::vect
o
r
commit
|
commitdiff
|
tree
2018-06-07
Paul Ba
u
e
r
R
emo
v
e
ma
c
ros in input file reading
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
F
i
x
PQR file output
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow use of empty
b
ox info
r
mation in sol
v
ent
f
iles
commit
|
commitdiff
|
tree
2018-05-04
Paul Ba
u
er
Fix md -c
p
i -no
a
ppen
d
commit
|
commitdiff
|
tree
2018-04-27
P
a
ul Bauer
Fix file readin
g
in
g
mx sans
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Reorg
a
n
i
z
e
files for referenc
e
manua
l
commit
|
commitdiff
|
tree
2018-04-26
Paul Bau
e
r
Spl
i
t up analysis
cha
p
te
r
in reference manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Baue
r
Sp
l
it u
p
sp
e
cial top
i
cs s
e
c
tio
n
in manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
S
plit up topol
o
gy section in m
a
nu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split up
a
lgorithms manual pa
g
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page breaks
i
n
reference
m
anual
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l Bauer
S
plit up Interac
t
i
on func
t
io
n
s manual page
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l Baue
r
Change i
m
age c
o
nversion
t
o only
b
e build once
commit
|
commitdiff
|
tree
2018-04-21
Paul
B
aue
r
Co
n
vert
m
anual
from LaT
e
X to Mar
k
up
commit
|
commitdiff
|
tree
2018-04-21
P
aul Bauer
S
econ
d
change t
r
acking co
m
mit
commit
|
commitdiff
|
tree
2018-04-21
Pau
l
Bauer
Intermediate
c
o
m
mit to
t
rack changes to
ma
n
u
al
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
Re
m
ove obsolete variable prec
gro file outpu
t
commit
|
commitdiff
|
tree
2018-04-17
P
a
ul Bauer
Fix legacy to
p
ology memory
e
rror
commit
|
commitdiff
|
tree
2018-03-29
Pa
u
l
Bauer
Fix cmake
Sph
i
n
x
detection for versions >1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-16
Paul Ba
u
er
Only fre
e
t
o
polo
g
y
when
allocated
commit
|
commitdiff
|
tree
2018-02-26
Pau
l
Baue
r
Change TNG file ope
n
i
n
g
commit
|
commitdiff
|
tree
2018-02-01
Paul
B
au
e
r
A
dd info
r
mation for n2
t
file format
commit
|
commitdiff
|
tree
2018-01-18
Paul Bauer
Add contribution information to w
e
bpag
e
commit
|
commitdiff
|
tree
2018-01-04
Paul Bauer
F
ix gmx msd when u
s
ing COM remo
v
al and molecules
commit
|
commitdiff
|
tree
2018-01-03
P
a
u
l Bauer
Correct dihedral restraint secti
o
n in Manu
a
l
commit
|
commitdiff
|
tree
2017-12-19
Paul Bau
e
r
Removed -skip optio
n
fr
o
m gmx energy
commit
|
commitdiff
|
tree
2017-12-14
Paul
B
aue
r
Re
m
ov
e
PBC befo
r
e genera
t
ing TPR with gr
o
up scheme
commit
|
commitdiff
|
tree
2017-12-11
Pau
l
Bauer
Fewer mes
s
a
ges when -cpi
fi
l
e is not prese
n
t
commit
|
commitdiff
|
tree
2017-12-11
Paul
B
a
uer
Disallow combinatio
n
of PME-u
s
e
r and verlet cutoff
commit
|
commitdiff
|
tree
2017-12-08
Paul Bauer
A
d
d info
r
ma
t
ion regardin
g
xlc
c
o
m
piler
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
Add
GPU tas
k
information to user-gu
i
d
e
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First
g
eneral additions to the docume
n
tat
i
on
commit
|
commitdiff
|
tree
2017-11-01
Paul
Baue
r
Small change to LaTeX manu
a
l gen
e
r
a
tion
commit
|
commitdiff
|
tree
2017-11-01
P
au
l
Bauer
Fix
i
ng mi
s
sing references in web documen
t
a
t
ion
commit
|
commitdiff
|
tree
2017-10-11
Pau
l
Bauer
Cha
n
ge t
o
m
o
dules for build of
web doc
u
mentation
commit
|
commitdiff
|
tree