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Fix qsort not being defined on Apple Clang
2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Baue
r
Fix
r
esi
d
ue and molecule
i
n
dexing in selections
commit
|
commitdiff
|
tree
2019-06-11
P
au
l
Bauer
Extend info
r
m
ation fo
r
gmxcpp syntax error
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Add check fo
r
too many grid points
i
n hbond
commit
|
commitdiff
|
tree
2019-05-27
Pau
l
Bau
e
r
Add mor
e
info for wrong
l
i
ne
end
i
n
gs
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
F
i
x PQR f
o
rmatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix me
m
b
r
ane embeddi
n
g
commit
|
commitdiff
|
tree
2019-05-23
Pau
l
Bauer
Add c
h
eck
f
o
r allo
c
ating
t
oo many
i
n
t
e
ractions
commit
|
commitdiff
|
tree
2019-05-02
Paul Baue
r
Fix FPE in do_steep
commit
|
commitdiff
|
tree
2019-04-16
Paul
B
auer
Prepare
for version
2
019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Paul B
a
uer
Ve
r
sion 2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Bauer
F
ix off-by-one err
o
r in gm
x
cluster
commit
|
commitdiff
|
tree
2019-04-04
Paul Bau
e
r
Fix segme
n
tati
o
n f
a
u
lt with simulated annealing
commit
|
commitdiff
|
tree
2019-03-12
Paul Bauer
Fix formatting error in user guide reference
commit
|
commitdiff
|
tree
2019-03-06
Paul
B
auer
Add error
w
h
en manual c
a
nnot be bu
i
lt
commit
|
commitdiff
|
tree
2019-02-20
Paul
B
auer
Fix
r
e
l
e
a
s
e
notes formattin
g
commit
|
commitdiff
|
tree
2019-02-19
P
a
ul Bau
e
r
Prepare for
2
0
19
.
2
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
Fi
x
t
une_
p
me
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
M
o
ve simulate
d
temperi
n
g
default sett
i
ng
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Cha
n
ge gcov t
o
run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Pau
l
Bauer
C
hange
g
c
o
v to run on bs
-
m
ic
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepar
e
f
or 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
u
l
Bauer
Version 2018
.
5
commit
|
commitdiff
|
tree
2019-01-16
Paul Bauer
Fix
m
em
o
ry le
a
k in s
o
lvat
e
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Remove DOI entries when n
o
t
on r
e
lease p
a
t
c
h
commit
|
commitdiff
|
tree
2018-12-31
P
aul B
a
uer
Prepare for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Pa
u
l Bauer
GROMACS
20
1
9
rel
e
ase
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge br
a
nch release-20
1
8 i
n
to releas
e
-2019
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
Document OpenC
L
tim
e
r
issue
.
commit
|
commitdiff
|
tree
2018-12-22
Paul
Bauer
Fix mdrun -nb GPU on n
o
n
-gpu
builds
commit
|
commitdiff
|
tree
2018-12-17
Paul
Bauer
Add matrix e
n
try t
o
test externa
l
FFTW bui
l
d
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Fix FF
T
W
build
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
Copy
p
arallelisation info from
old webpage
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l Bauer
M
erge bra
n
ch
r
elease-201
8
into release-2019
commit
|
commitdiff
|
tree
2018-12-14
P
aul Bauer
GROMACS 2019 Release candidate
commit
|
commitdiff
|
tree
2018-12-11
Paul Ba
u
er
Properly check for MSVC in build
scri
p
t
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
D
i
s
able gmxapi
by
default
commit
|
commitdiff
|
tree
2018-12-10
Paul Bau
e
r
Make release
notes
html only
commit
|
commitdiff
|
tree
2018-12-10
Paul
B
au
e
r
Change toctree depth in
PD
F
ma
n
ual
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix en
e
rg
y
history r
e
ading
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
Recreat
e
flowchart figure
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
Bauer
More fixe
s
for
I
m
age
M
agick test scri
p
t
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul Bauer
Fix energy history reading
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul B
a
u
e
r
M
ake Im
a
gemagick a
v
aila
b
ility more
v
isible
commit
|
commitdiff
|
tree
2018-11-29
P
aul Ba
u
er
F
i
x refe
r
ence m
a
nual ima
g
e
sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
a
uer
Fix ref
e
rence manual doc b
u
ild
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
Fix g
c
c
-
8
w
a
r
n
ings
commit
|
commitdiff
|
tree
2018-11-26
Paul Ba
u
er
Fix
n
ew
l
i
ne
p
r
i
nting in -v
o
utput
commit
|
commitdiff
|
tree
2018-11-22
P
a
ul Bauer
P
r
e
pare for 2019 re
l
ease candida
t
e
commit
|
commitdiff
|
tree
2018-11-22
Paul
B
auer
G
R
OMACS
2
019 t
h
ird be
t
a release
commit
|
commitdiff
|
tree
2018-11-21
P
aul Bauer
Me
r
g
e branch release-2018
in
t
o rel
e
a
se-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul Baue
r
Refi
n
e FindSp
h
inx
commit
|
commitdiff
|
tree
2018-11-15
P
a
ul
Bauer
Rew
o
r
k GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-12
Paul Baue
r
Update to prepare
for 2018
.
5 po
i
nt
r
e
lease
commit
|
commitdiff
|
tree
2018-11-12
Paul B
a
ue
r
Vers
i
on
2
018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul Baue
r
Give e
r
ror when
r
er
u
n
wi
t
h identic
a
l
f
ile names
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Issue
fa
t
a
l
error if check
p
oint does
not suit t
h
e
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually fix gmx heli
x
se
g
men
t
ation faul
t
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mark
n
e
w
cmake va
r
iables advanc
e
d
commit
|
commitdiff
|
tree
2018-11-07
Paul B
a
u
e
r
Add global directo
r
y for s
i
m
ul
a
tio
n
tes
t
i
n
puts
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix wro
n
g branch
fo
r
regre
s
s
io
n
tests
commit
|
commitdiff
|
tree
2018-11-06
Pa
u
l
Bauer
Prepare for
b
eta3
commit
|
commitdiff
|
tree
2018-11-06
Pa
u
l Bauer
GROMACS 2019 second b
e
t
a
releas
e
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
F
ix
non ascii char
a
cters in manual
refe
r
ences
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make QM/MM code alwa
y
s c
o
mpile
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
a
u
er
Give more info
when try
i
n
g
t
o build manual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
Fix formatt
i
ng i
s
su
e
commit
|
commitdiff
|
tree
2018-11-01
Paul Bauer
Proper
l
y defin
e
B
r
o
m
ine in
a
mber forcefields
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add e
q
ua
t
ion numbers
i
n reference manual
commit
|
commitdiff
|
tree
2018-10-30
Paul
Bauer
Change Table of con
t
ents dept
h
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
F
ix link f
o
rmatti
n
g in deve
l
oper manual
commit
|
commitdiff
|
tree
2018-10-26
P
a
ul Bauer
Update user docume
n
tation o
v
erview
commit
|
commitdiff
|
tree
2018-10-25
Paul B
a
uer
C
h
ange
d
oc bui
l
d without
i
mage conve
r
sio
n
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Update QM gaussian interface
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l Bauer
Fi
x
MPI w/o
M
P
I_
I
N_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Pau
l
Bauer
Prepare for b
e
ta 2
commit
|
commitdiff
|
tree
2018-10-22
Pau
l
Bauer
GROMACS
2019 f
i
r
st
b
eta releas
e
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
R
emo
v
e unused files in docs/m
a
n
u
al
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix segmentation fault
in gmx helix
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
Add short s
e
curi
t
y notice
commit
|
commitdiff
|
tree
2018-10-10
Paul
B
a
u
er
Include doi str
i
ngs from zenodo during
rel
e
ase
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong name
for repo
r
t-metho
d
s
t
o
ol
commit
|
commitdiff
|
tree
2018-10-08
Paul
B
auer
Workaround for
I
C
C posts
u
b
mit bug
commit
|
commitdiff
|
tree
2018-10-03
P
aul Bauer
Change acceptable
precision in mini
m
izer test
commit
|
commitdiff
|
tree
2018-10-03
Pau
l
Bauer
Disable G
M
XAPI when only building
m
drun
commit
|
commitdiff
|
tree
2018-10-02
Pa
u
l
B
au
e
r
F
ix in
c
l
u
d
e
f
ormatting in gmxa
p
i
commit
|
commitdiff
|
tree
2018-10-01
Pa
u
l
Bauer
Change ge
t
_atom_in
d
ex to return
i
n
t
commit
|
commitdiff
|
tree
2018-09-27
Paul Bauer
Add min
d
ist output file chec
k
commit
|
commitdiff
|
tree
2018-09-20
Paul
B
auer
Separate meth
o
ds to create localtop
and t_topology
commit
|
commitdiff
|
tree
2018-09-20
Paul
B
auer
A
lw
a
ys use mtop constructor
commit
|
commitdiff
|
tree
2018-09-17
Paul Baue
r
Properly
i
nitialize idef in topolog
i
es
commit
|
commitdiff
|
tree
2018-09-14
P
aul Baue
r
R
e
move LaTeX file
wr
i
ting from
g
mx ch
e
ck
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Introduce gmx r
e
p
o
r
t
-methods
commit
|
commitdiff
|
tree
2018-09-09
Pau
l
Bauer
Remove macro for gr
o
up ty
p
e in topology
commit
|
commitdiff
|
tree
2018-09-05
Paul Ba
u
er
Changes
t
o
d
oc
u
mentation build scri
p
t
commit
|
commitdiff
|
tree
2018-09-05
Paul
B
aue
r
Impr
o
ve stabilit
y
of paralle
l
docum
e
ntatio
n
build
commit
|
commitdiff
|
tree
2018-09-03
P
a
ul Bauer
Fix error in do
c
umentation build
commit
|
commitdiff
|
tree
2018-09-03
P
aul Bau
e
r
Allow
d
ocumentation to
b
uild in
parallel
commit
|
commitdiff
|
tree
2018-08-30
Paul
B
auer
More
fixes from clang-tid
y
-7
commit
|
commitdiff
|
tree
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