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Add tests for gmx mindist
2019-01-18
P
aul
Bauer
C
ha
n
ge one gm
x
_mtop_t at
o
m lo
o
p t
o
C++
commit
|
commitdiff
|
tree
2019-01-17
P
a
ul Bauer
Change Res
i
dueTypes to class
commit
|
commitdiff
|
tree
2019-01-15
Paul Bau
e
r
Remove raw pointe
r
s in index ha
n
dling
commit
|
commitdiff
|
tree
2019-01-14
P
a
ul Baue
r
R
e
factor AtomProperties in
t
o C++
commit
|
commitdiff
|
tree
2019-01-11
Paul B
a
uer
Mak
e
AtomProperties class with Imp
l
commit
|
commitdiff
|
tree
2019-01-10
Paul
Bauer
F
ix string h
a
ndling i
n
vmdio
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Add
m
t
o
p compa
r
ison f
u
n
ct
i
o
n
commit
|
commitdiff
|
tree
2019-01-09
Pa
u
l Bauer
Fix
u
ncrustify
c
ompla
i
n
ing about files
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Reuse Sphinx environ
m
e
n
t
agai
n
commit
|
commitdiff
|
tree
2019-01-04
P
aul Bauer
C
han
g
e gmx_localtop_t to
C++
commit
|
commitdiff
|
tree
2018-12-31
Pau
l
Bauer
Prep
a
r
e
f
o
r 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
P
a
u
l
Bauer
GROMACS 20
1
9 release
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
M
e
rge b
r
anch release
-
2018 into release-2019
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
Docu
m
ent OpenCL timer issue
.
commit
|
commitdiff
|
tree
2018-12-22
Paul Ba
u
er
F
ix mdrun -nb
G
PU on non-gpu buil
d
s
commit
|
commitdiff
|
tree
2018-12-19
Paul Bauer
Merg
e
"Merge
release
-
2019 branch into
master"
commit
|
commitdiff
|
tree
2018-12-17
P
au
l
Bauer
Add matrix ent
r
y to test external FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul Ba
u
er
Copy parallelisation info from old webp
a
ge
commit
|
commitdiff
|
tree
2018-12-17
P
a
ul Bauer
Merge branch r
e
lease-2018 into relea
s
e-2019
commit
|
commitdiff
|
tree
2018-12-14
Paul B
a
uer
GROMAC
S
2019 Releas
e
candida
t
e
commit
|
commitdiff
|
tree
2018-12-11
Pa
u
l
Ba
u
er
Pr
o
perly
check for MSVC in
b
u
ild scrip
t
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Use more const reference
s
in topol
o
gy co
d
e
commit
|
commitdiff
|
tree
2018-12-10
Pa
u
l
Ba
u
er
Disable gmxapi by
d
efa
u
lt
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Make release not
e
s ht
m
l on
l
y
commit
|
commitdiff
|
tree
2018-12-10
P
aul Bauer
C
h
ange t
o
c
tree
depth in P
D
F manual
commit
|
commitdiff
|
tree
2018-12-03
P
a
ul Ba
u
er
Fix energy history reading
commit
|
commitdiff
|
tree
2018-11-30
Paul Ba
u
er
Rec
r
eate flowc
h
ar
t
figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More fixes
f
or Im
a
geMagick
t
es
t
script
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
F
i
x
e
n
e
rg
y
hist
o
ry reading
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Ima
g
emagick a
v
ai
l
ability more visi
b
le
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
Fix r
e
ference manual
image siz
e
s
commit
|
commitdiff
|
tree
2018-11-29
Paul
Bauer
F
i
x referen
c
e manual
d
oc build
commit
|
commitdiff
|
tree
2018-11-28
P
a
u
l
B
a
uer
Fix gcc-8 warn
i
n
g
s
commit
|
commitdiff
|
tree
2018-11-26
Paul Bauer
Fix
newline p
r
inting i
n
-v output
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
Prep
a
re for 2019
r
elease ca
n
dida
t
e
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
GROMACS 2019 third b
e
t
a
r
elease
commit
|
commitdiff
|
tree
2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul B
a
ue
r
Refi
n
e FindSph
i
nx
commit
|
commitdiff
|
tree
2018-11-15
P
aul Bauer
R
e
wor
k
GMXAPI tests
commit
|
commitdiff
|
tree
2018-11-13
P
a
u
l
B
auer
Add c
o
o
l quote
commit
|
commitdiff
|
tree
2018-11-12
Pau
l
Ba
u
er
Update t
o
prepare for 2018
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Versi
o
n 2018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Pa
u
l Bauer
Gi
v
e error when rerun with i
d
enti
c
al file names
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Is
s
ue fatal error if checkpoin
t
does n
o
t s
u
it
t
he
.
t
p
r
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
A
c
tually
f
i
x
gmx
h
elix segmentation fault
commit
|
commitdiff
|
tree
2018-11-07
P
a
ul Ba
u
er
Mark
n
ew cmake variables advanced
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
A
d
d global dire
c
tory for s
i
mulation test input
s
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix
w
r
ong branch for regre
s
siontests
commit
|
commitdiff
|
tree
2018-11-06
Paul
Bauer
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul Ba
u
er
G
R
OMACS 2019 second beta
r
elease
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
F
i
x
non as
c
ii characters in manual reference
s
commit
|
commitdiff
|
tree
2018-11-05
Paul Baue
r
Make Q
M
/MM code always compile
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
Give mo
r
e in
f
o when trying to build
m
a
n
ual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
Fix formatting issue
commit
|
commitdiff
|
tree
2018-11-01
Paul
B
auer
P
r
ope
r
l
y define Bromine
i
n
a
m
ber forc
e
f
i
elds
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
A
dd equa
t
i
o
n
numbers in reference
manual
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change
Table o
f
contents depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix link
formatting in dev
e
loper manual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update
user docume
n
tation ove
r
view
commit
|
commitdiff
|
tree
2018-10-25
Paul Bau
e
r
Change doc
build without image
c
onve
r
sio
n
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Upda
t
e QM gaussian interface
commit
|
commitdiff
|
tree
2018-10-24
P
a
ul Bauer
F
ix MPI w/o MPI
_
IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare master for 2020
commit
|
commitdiff
|
tree
2018-10-22
Paul
B
a
u
er
Pre
p
are f
o
r be
t
a 2
commit
|
commitdiff
|
tree
2018-10-22
P
aul Bau
e
r
G
R
O
MACS 2019 first beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remove
unused files in d
o
c
s/m
a
nual
commit
|
commitdiff
|
tree
2018-10-18
Paul Baue
r
F
i
x segm
e
ntat
i
o
n
f
ault in gmx
heli
x
commit
|
commitdiff
|
tree
2018-10-11
Pau
l
Baue
r
Add short secu
r
ity notice
commit
|
commitdiff
|
tree
2018-10-10
Pa
u
l Ba
u
er
Include doi str
i
ngs
f
r
o
m
zenod
o
during
r
e
l
ease
commit
|
commitdiff
|
tree
2018-10-10
Paul Baue
r
W
r
o
n
g name for re
p
ort-methods to
o
l
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
W
o
rkaro
u
n
d
f
or ICC postsubmit bug
commit
|
commitdiff
|
tree
2018-10-03
P
a
u
l
B
a
uer
Cha
n
ge ac
c
eptable pre
c
ision in
minimiz
e
r test
commit
|
commitdiff
|
tree
2018-10-03
Paul Baue
r
Dis
a
ble
GMXAPI when
o
nly build
i
ng m
d
r
un
commit
|
commitdiff
|
tree
2018-10-02
P
a
ul Bauer
Fix include formatting in gmxapi
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
Change get_at
o
m_ind
e
x to
r
eturn int
commit
|
commitdiff
|
tree
2018-09-27
P
a
ul Bauer
Add mindist output fil
e
chec
k
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate metho
d
s to c
r
eate localtop and t_topo
l
o
g
y
commit
|
commitdiff
|
tree
2018-09-20
Paul
Bauer
Always use mt
o
p
c
onstru
c
tor
commit
|
commitdiff
|
tree
2018-09-17
Paul Bau
e
r
Proper
l
y
initialize
i
def
in topologies
commit
|
commitdiff
|
tree
2018-09-14
Pau
l
B
a
u
e
r
Remove LaTeX
f
ile
w
riting fro
m
gmx
c
heck
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Int
r
od
u
ce gmx rep
o
rt-methods
commit
|
commitdiff
|
tree
2018-09-09
Paul
Baue
r
Rem
o
ve macro for gr
o
up typ
e
in topology
commit
|
commitdiff
|
tree
2018-09-05
Pa
u
l Bauer
Changes to document
a
tion bui
l
d script
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Impro
v
e
s
t
a
bility of para
l
l
e
l documenta
t
ion
build
commit
|
commitdiff
|
tree
2018-09-03
Paul B
a
uer
Fix e
r
ro
r
in docu
m
en
t
atio
n
build
commit
|
commitdiff
|
tree
2018-09-03
P
a
ul Ba
u
er
Allow documentation
to build
i
n parallel
commit
|
commitdiff
|
tree
2018-08-30
Paul
Bauer
More fix
e
s
f
rom
c
l
a
ng-
t
idy-7
commit
|
commitdiff
|
tree
2018-08-28
Paul B
a
uer
F
i
x document
a
tion build without imagemagi
c
k
commit
|
commitdiff
|
tree
2018-08-27
Paul
Bauer
Tr
a
nsfe
r
information from old ho
w
-to
s
ection
commit
|
commitdiff
|
tree
2018-08-23
P
au
l
Baue
r
Update to prepar
e
f
o
r 2018
.
4
point release
commit
|
commitdiff
|
tree
2018-08-23
Paul
B
auer
Version 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
P
a
ul
Bauer
F
i
x
t
rjconv when running without a structure
f
ile
commit
|
commitdiff
|
tree
2018-08-14
Paul
B
auer
Updated links in
u
ser guide
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remove dupl
i
cate entry
f
or
D
oxygen fr
o
m
d
ev manual
commit
|
commitdiff
|
tree
2018-08-01
Paul Bauer
Fi
x
-skip option for gmx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul Baue
r
Fix bfactor output
commit
|
commitdiff
|
tree
2018-07-24
Pa
u
l
B
auer
Cha
n
ge
manual section on re
s
tarts
w/o checkpo
i
nt
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fi
x
g
m
x so
l
vate with m
u
ltip
l
e s
o
lv
e
n
t
molecul
e
types
commit
|
commitdiff
|
tree
2018-06-07
Pa
u
l
Ba
u
er
Change use
o
f t
_
inp
f
ile
to
std
:
:vector
commit
|
commitdiff
|
tree
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