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Prepare for 2019.2
2019-02-19
Paul Bau
e
r
Prepare for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
V
ers
i
on 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
P
a
ul Bauer
F
ix
tune_pme
commit
|
commitdiff
|
tree
2019-02-13
Pa
u
l Bauer
Move
s
imulated tempering
d
efaul
t
setting
commit
|
commitdiff
|
tree
2019-01-24
Pau
l
Ba
u
er
C
h
ange
gcov to run
o
n bs-mic
commit
|
commitdiff
|
tree
2019-01-23
P
a
u
l
B
a
uer
Change gcov
to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Pr
e
pare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
ul Bau
e
r
V
ersion 20
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-16
Paul
Bauer
F
ix memory leak in so
l
v
a
te
commit
|
commitdiff
|
tree
2019-01-07
Paul
Bauer
Remove DOI entries whe
n
not on release
p
atch
commit
|
commitdiff
|
tree
2018-12-31
P
aul Bauer
Prepar
e
for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Pa
u
l Bauer
GROMACS 2
0
19 release
commit
|
commitdiff
|
tree
2018-12-31
Pau
l
Ba
u
e
r
Merge
b
ranch
releas
e
-2018 into release-
2
0
1
9
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
Document OpenCL ti
m
er issue
.
commit
|
commitdiff
|
tree
2018-12-22
P
aul Bauer
F
ix mdrun -nb GPU on non-gpu
b
uilds
commit
|
commitdiff
|
tree
2018-12-17
Paul Baue
r
Add matri
x
entry
to te
s
t ext
e
rnal FFTW
b
uild
commit
|
commitdiff
|
tree
2018-12-17
Paul
B
auer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul
Bauer
C
opy
p
a
rallelisati
o
n info from old webpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Merg
e
branch releas
e
-20
1
8 into
r
e
l
ease-2019
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
GROMACS 2
0
19 Release
c
andidate
commit
|
commitdiff
|
tree
2018-12-11
Pa
u
l
Bauer
Properly check
for
M
S
V
C in build script
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
D
i
sable gmx
a
p
i
by default
commit
|
commitdiff
|
tree
2018-12-10
Pa
u
l
B
a
u
e
r
Make release
notes ht
m
l only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Change toctree depth in
PDF man
u
al
commit
|
commitdiff
|
tree
2018-12-03
P
aul Baue
r
F
i
x
e
n
erg
y
history readi
n
g
commit
|
commitdiff
|
tree
2018-11-30
Paul Bau
e
r
R
e
create f
l
o
wchart figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Baue
r
More fi
x
es for I
m
age
M
agick test s
c
r
i
pt
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
F
i
x energy histor
y
r
ea
d
ing
commit
|
commitdiff
|
tree
2018-11-29
P
aul Bauer
Make Imagem
a
gick
availabi
l
ity more visible
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
F
i
x ref
e
r
e
nce manual
i
m
a
ge sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix referen
c
e ma
n
ual do
c
build
commit
|
commitdiff
|
tree
2018-11-28
Paul Bau
e
r
Fix gcc-8 warnings
commit
|
commitdiff
|
tree
2018-11-26
Paul Bauer
Fix newline p
r
i
n
ting in -v o
u
tput
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
Prepare for
2
019
r
e
lease c
a
ndidate
commit
|
commitdiff
|
tree
2018-11-22
P
aul Bauer
GROMAC
S
2019 th
i
rd
b
eta relea
s
e
commit
|
commitdiff
|
tree
2018-11-21
Paul
B
auer
Merge
b
ranch
re
l
ease-2018 in
t
o re
l
ease-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul
B
au
e
r
Refine FindSphi
n
x
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Rework GMXA
P
I te
s
ts
commit
|
commitdiff
|
tree
2018-11-12
Paul
Bauer
Update t
o
prepare for 2018
.
5 poi
n
t r
e
lease
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
V
e
rsion 2018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
G
ive error when rerun with ide
n
tical file
names
commit
|
commitdiff
|
tree
2018-11-08
Pa
u
l Bau
e
r
Is
s
ue fatal
error
i
f
checkpoin
t
does not suit
th
e
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
P
aul B
a
uer
Actually fi
x
gmx hel
i
x segmen
t
at
i
o
n
fault
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
M
a
rk new cmake varia
b
les adv
a
n
ce
d
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add gl
o
bal directory for simulation tes
t
i
n
p
ut
s
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix wrong branch for regres
s
iont
e
sts
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul Bau
e
r
GRO
M
ACS 2019
second
bet
a
r
e
l
e
ase
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fi
x
n
on ascii chara
c
ters i
n
manual references
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
Mak
e
QM/MM code always
c
ompile
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give more info
when trying to
b
uild manual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix formatt
i
ng
i
s
s
u
e
commit
|
commitdiff
|
tree
2018-11-01
Paul
Bauer
P
roperly d
e
fine Bromine in am
b
er f
o
rc
e
f
i
elds
commit
|
commitdiff
|
tree
2018-10-31
Pa
u
l Bau
e
r
A
dd
e
q
u
a
tion numbers in re
f
eren
c
e manual
commit
|
commitdiff
|
tree
2018-10-30
Pa
u
l
Bau
e
r
Change Table o
f
contents
depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
F
ix link
forma
t
ting in developer manual
commit
|
commitdiff
|
tree
2018-10-26
Paul
B
au
e
r
Update user docume
n
tation overv
i
ew
commit
|
commitdiff
|
tree
2018-10-25
Paul Bau
e
r
Change doc build
w
ithout
image convers
i
on
commit
|
commitdiff
|
tree
2018-10-24
Pau
l
Ba
u
er
Upda
t
e QM gaussian inter
f
ace
commit
|
commitdiff
|
tree
2018-10-24
Paul Bau
e
r
Fi
x
MP
I
w/o
M
PI_IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
P
aul Ba
u
er
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
P
au
l
B
a
ue
r
GR
O
M
A
CS
2019
fi
r
st beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bau
e
r
R
e
mo
v
e unused files in doc
s
/manual
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l Bauer
F
ix
s
e
gmentation f
a
ult in
gmx helix
commit
|
commitdiff
|
tree
2018-10-11
P
aul B
a
uer
Ad
d
sh
o
rt
secu
r
ity not
i
ce
commit
|
commitdiff
|
tree
2018-10-10
P
a
ul Baue
r
I
n
c
lude doi strings from zenodo d
u
ri
n
g releas
e
commit
|
commitdiff
|
tree
2018-10-10
P
aul Bauer
Wrong nam
e
for repo
r
t-method
s
tool
commit
|
commitdiff
|
tree
2018-10-08
Paul
Bauer
Workar
o
und for ICC postsubmit
b
u
g
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Chan
g
e
acceptable p
r
ec
i
s
ion
in minimizer
test
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Disable GMXAP
I
when only build
i
ng mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Bauer
Fi
x
in
c
lude for
m
atting in g
m
xapi
commit
|
commitdiff
|
tree
2018-10-01
P
a
ul
B
a
uer
Change g
e
t
_ato
m
_index to return i
n
t
commit
|
commitdiff
|
tree
2018-09-27
Paul Bau
e
r
Add min
d
ist o
u
tput fi
l
e che
c
k
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate m
e
thods to
c
r
eate localtop and t_
t
opology
commit
|
commitdiff
|
tree
2018-09-20
Paul
Bauer
Always
u
se
m
top constructor
commit
|
commitdiff
|
tree
2018-09-17
P
a
u
l Bauer
Prop
e
rly initialize idef in topo
l
ogies
commit
|
commitdiff
|
tree
2018-09-14
Pau
l
Bauer
Remove LaTeX
f
ile wr
i
ti
n
g from g
m
x check
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Int
r
o
duce gmx re
p
ort
-
metho
d
s
commit
|
commitdiff
|
tree
2018-09-09
Paul
Bauer
Remove macro for group type in to
p
ology
commit
|
commitdiff
|
tree
2018-09-05
Pa
u
l Baue
r
Changes to d
o
cument
a
tion build s
c
ript
commit
|
commitdiff
|
tree
2018-09-05
Paul Bau
e
r
Improve stability of parallel d
o
cu
m
entati
o
n build
commit
|
commitdiff
|
tree
2018-09-03
Pa
u
l
B
auer
Fi
x
erro
r
i
n
d
o
cumen
t
ation build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bau
e
r
Allow documentat
i
on to
b
uild in
p
arallel
commit
|
commitdiff
|
tree
2018-08-30
Paul B
a
uer
More fi
x
e
s
f
rom clang-tid
y
-
7
commit
|
commitdiff
|
tree
2018-08-28
Pau
l
Bauer
Fix
documentat
i
o
n build without imagemagick
commit
|
commitdiff
|
tree
2018-08-27
Pa
u
l
B
auer
T
ra
n
sfer information f
r
om old
how-to secti
o
n
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Update t
o
prepa
r
e
for 2018
.
4 point release
commit
|
commitdiff
|
tree
2018-08-23
P
aul B
a
uer
Version 201
8
.
3
commit
|
commitdiff
|
tree
2018-08-22
P
a
ul Bauer
Fix trjconv when running without a stru
c
ture
file
commit
|
commitdiff
|
tree
2018-08-14
Paul
B
auer
Updated links in user guide
commit
|
commitdiff
|
tree
2018-08-07
Paul
B
auer
Remove
d
uplicate entry
for Doxy
g
en f
r
om dev manu
a
l
commit
|
commitdiff
|
tree
2018-08-01
Pau
l
Ba
u
er
F
i
x -
s
kip opti
o
n f
o
r gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul
B
auer
Fix bfactor
out
p
ut
commit
|
commitdiff
|
tree
2018-07-24
Paul Bauer
Change manual section on
r
e
s
tarts w/
o
checkpoin
t
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fi
x
gmx solvate wit
h
mu
l
t
i
ple solv
e
n
t
molecule
t
ypes
commit
|
commitdiff
|
tree
2018-06-07
Paul Bauer
Change
u
se
o
f
t_inpfile to
s
td::
v
ector
commit
|
commitdiff
|
tree
2018-06-07
P
a
ul Bauer
R
emove ma
c
ros in input file rea
d
i
n
g
commit
|
commitdiff
|
tree
2018-06-06
Pau
l
Bauer
F
i
x
PQR file
outp
u
t
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow use of empty box informat
i
on in solvent file
s
commit
|
commitdiff
|
tree
2018-05-04
Pa
u
l
B
auer
Fix md -cpi -noap
p
en
d
commit
|
commitdiff
|
tree
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