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Fix CPU detection and SIMD on modern Mac/cmake combos
2019-07-09
Paul Bauer
Fix link to
a
cp
y
pe repository
commit
|
commitdiff
|
tree
2019-07-08
Pau
l
B
a
u
er
F
i
x
i
s
su
e
s found
b
y
c
lang-
t
idy 7
commit
|
commitdiff
|
tree
2019-07-02
P
a
u
l
B
a
ue
r
Fix bug
in
g
mx xpm2ps
commit
|
commitdiff
|
tree
2019-06-14
P
a
u
l Bauer
Prepare for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
B
a
ue
r
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Bauer
Merge branch
rele
a
se-2
0
18 in
t
o rele
a
s
e-20
1
9
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
F
i
x qsort
n
ot bei
n
g def
i
ned on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Pau
l
B
auer
F
ix re
s
idue and mo
l
e
c
ule indexing in se
l
e
ctions
commit
|
commitdiff
|
tree
2019-06-11
Paul B
a
uer
Extend
information for
g
mxcpp
syntax
e
rror
.
commit
|
commitdiff
|
tree
2019-06-11
P
a
ul Bauer
A
d
d ch
e
ck for too many grid points in
hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul B
a
uer
Vers
i
on 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Pa
u
l B
a
uer
Add more info for wrong
lin
e
end
i
n
gs
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix
PQR f
o
rmat
t
ing
commit
|
commitdiff
|
tree
2019-05-24
Paul Baue
r
Fix me
m
br
a
ne embedding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
A
dd che
c
k
for allocat
i
ng
too
m
any interac
t
io
n
s
commit
|
commitdiff
|
tree
2019-05-13
Pau
l
B
auer
Pr
e
p
a
re fo
r
20
1
8
.
7
commit
|
commitdiff
|
tree
2019-05-02
Pau
l
B
auer
Fix FPE in do_s
t
ee
p
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Bauer
Pr
e
pare for versio
n
2
019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Bauer
Version
2
019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Fix off-by-one error in gmx clu
s
ter
commit
|
commitdiff
|
tree
2019-04-04
Paul
B
auer
Fix segmen
t
ation
f
ault with simulated anneal
i
ng
commit
|
commitdiff
|
tree
2019-03-12
Pa
u
l Bauer
Fix
f
ormatting
e
rror in user g
u
ide reference
commit
|
commitdiff
|
tree
2019-03-06
Paul
B
auer
A
d
d e
r
r
o
r when m
a
nual cannot be built
commit
|
commitdiff
|
tree
2019-02-20
Paul B
a
uer
Versio
n
2
0
18
.
6
commit
|
commitdiff
|
tree
2019-02-20
Paul
Bauer
Fix relea
s
e notes formatting
commit
|
commitdiff
|
tree
2019-02-19
P
a
ul
Bauer
Prepare fo
r
201
9
.
2
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Cha
n
ge icc
-
18 to no-hwlo
c
commit
|
commitdiff
|
tree
2019-02-15
Paul B
a
u
er
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Paul B
a
uer
F
i
x
t
une_pme
commit
|
commitdiff
|
tree
2019-02-13
Paul Baue
r
M
ove
simul
a
ted temp
e
ring d
e
f
a
ult set
t
ing
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Chang
e
gcov to ru
n
on bs-
m
ic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Change gcov to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-22
Pa
u
l Bauer
Prepare for 2
0
1
8
.
6
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
V
e
rsion
2
018
.
5
commit
|
commitdiff
|
tree
2019-01-16
Paul
Bauer
Fix memo
r
y le
a
k in
s
olvate
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Remove DOI
e
ntrie
s
when not on
r
elease patch
commit
|
commitdiff
|
tree
2018-12-31
Paul
Bau
e
r
Prepare
for
2
019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul
Bauer
GROMACS
2
019 re
l
ease
commit
|
commitdiff
|
tree
2018-12-31
Paul
B
auer
Merge bran
c
h
release-2018
i
nto
r
eleas
e
-
2
0
19
commit
|
commitdiff
|
tree
2018-12-27
P
a
ul Ba
u
er
Docum
e
n
t OpenCL timer issue
.
commit
|
commitdiff
|
tree
2018-12-22
Paul B
a
uer
F
i
x
m
drun -nb
G
PU on non-
g
pu bu
i
l
ds
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Add matrix entry to te
s
t ex
t
ernal
F
FTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul B
a
uer
Fix FFTW bu
i
ld
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Copy parallelisa
t
i
o
n i
n
fo from old webpage
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Me
r
ge branc
h
rel
e
as
e
-
2018
i
nto rel
e
ase-2019
commit
|
commitdiff
|
tree
2018-12-14
Pa
u
l B
a
uer
GROMACS 2019 Rele
a
se candi
d
at
e
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
P
r
o
perly check for MSVC in build
s
cript
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable gmx
a
pi by default
commit
|
commitdiff
|
tree
2018-12-10
Pa
u
l Bauer
Make re
l
e
ase notes h
t
ml only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Change toctree
depth
i
n P
D
F manual
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix ener
g
y his
t
ory reading
commit
|
commitdiff
|
tree
2018-11-30
Paul
Bauer
Rec
r
eate
f
l
owchart f
i
gure
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
auer
M
or
e
f
ixes for ImageM
a
g
i
ck test scri
p
t
commit
|
commitdiff
|
tree
2018-11-29
Paul Ba
u
er
F
i
x energy history reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
M
ake Ima
g
ema
g
ic
k
availa
b
ility more
visible
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix refer
e
nc
e
m
an
u
al i
m
a
g
e sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
F
ix reference manual
d
oc bu
i
ld
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
Fix gcc-8 warnings
commit
|
commitdiff
|
tree
2018-11-26
Paul Bauer
F
ix newline pr
i
nting in
-
v output
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
B
a
uer
P
r
epare for 20
1
9 r
e
l
e
ase
c
andidat
e
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul Bau
e
r
GROM
A
CS 2019 thi
r
d
b
e
ta re
l
ease
commit
|
commitdiff
|
tree
2018-11-21
Paul Ba
u
er
Merge branch
r
e
l
ea
s
e-2018 into release-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul
Bauer
R
e
fi
n
e FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
Paul Baue
r
Rework GMXAP
I
t
ests
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Update
to prepa
r
e
for 2018
.
5 point r
e
lease
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
uer
Vers
i
o
n
2
0
18
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Give error when rerun with identic
a
l
f
ile names
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Issue fatal
e
rro
r
if chec
k
poi
n
t does not suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
P
a
ul Bauer
Actuall
y
fix gmx helix seg
m
entation fault
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mark new
cm
a
k
e
variabl
e
s
advan
c
ed
commit
|
commitdiff
|
tree
2018-11-07
Paul
B
auer
A
d
d global
dire
c
tory fo
r
simulation test
i
nputs
commit
|
commitdiff
|
tree
2018-11-06
Paul
B
a
u
er
Fix wrong branch
for regressi
o
n
t
ests
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepare for bet
a
3
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
GROMACS
2
019 second beta release
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
Bauer
Fix n
o
n a
s
c
ii
characters in manual refe
r
ences
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make
Q
M
/
MM code always compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
G
ive
mo
r
e
info
w
h
en trying to bu
i
ld
m
anual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
Fix f
o
rmatting issue
commit
|
commitdiff
|
tree
2018-11-01
Pau
l
Bauer
Prop
e
rly defi
n
e
B
romine in amber
f
orcef
i
elds
commit
|
commitdiff
|
tree
2018-10-31
Paul B
a
ue
r
A
d
d
equati
o
n
n
umbers in reference manual
commit
|
commitdiff
|
tree
2018-10-30
Pau
l
Bauer
Change Table of contents depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Baue
r
Fix link
f
ormatting in deve
l
oper m
a
nua
l
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update u
s
er do
c
umentation o
v
erv
i
ew
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change doc build
w
ithout i
m
age
c
onver
s
ion
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l B
a
uer
Up
d
a
te Q
M
gaussian interface
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
F
i
x MPI w/o MPI_IN_PL
A
C
E
commit
|
commitdiff
|
tree
2018-10-22
Pa
u
l Bau
e
r
Prepar
e
for b
e
ta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
G
R
OMACS 2019 f
i
rst be
t
a rel
e
ase
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remove un
u
sed files in docs/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix
segm
e
nt
a
tion faul
t
in
g
mx he
l
ix
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
Add short securit
y
notic
e
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Include
d
oi str
i
n
g
s fr
o
m
z
enodo during release
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wro
n
g
name for
rep
o
rt-
m
eth
o
ds too
l
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
W
or
k
ar
o
und for ICC p
o
stsu
b
m
i
t bug
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Change acceptable precision in minimizer test
commit
|
commitdiff
|
tree
2018-10-03
Paul Baue
r
Disa
b
le GMXAPI whe
n
only b
u
ilding
m
drun
commit
|
commitdiff
|
tree
2018-10-02
Paul
B
auer
Fix inclu
d
e formatting
in gmxapi
commit
|
commitdiff
|
tree
2018-10-01
P
aul Bauer
Change get_
a
to
m
_i
n
dex to
r
eturn int
commit
|
commitdiff
|
tree
2018-09-27
Paul
Bauer
Add
min
d
is
t
output file ch
e
c
k
commit
|
commitdiff
|
tree
2018-09-20
P
aul Bauer
Se
p
arate
methods to
create
loca
l
top and t_to
p
ology
commit
|
commitdiff
|
tree
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