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Use GPU halo exchange only when compatible DD is available
2019-09-19
Paul Baue
r
Add b
a
s
ic interface to
r
un up
d
ate o
n
GP
U
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Split up d
o
_tpx_body fu
n
c
t
i
ons
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Read TPR fi
l
e body in buffer
commit
|
commitdiff
|
tree
2019-09-18
Pa
u
l
Bauer
Fix
M
SVC
warni
n
g
commit
|
commitdiff
|
tree
2019-09-17
Paul Bau
e
r
A
dd deprecation n
o
te for
3
2 bi
t
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Form
a
t
t
ing fixes f
o
r referen
c
e manual
commit
|
commitdiff
|
tree
2019-09-13
P
a
u
l Bauer
Fix night
l
y failures
commit
|
commitdiff
|
tree
2019-09-13
Pa
u
l Baue
r
Add list of unsu
p
ported functions in 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul
B
auer
Remov
e
-sub opt
i
on from t
r
j
c
onv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add missing gm
x
api r
e
q
uirements
commit
|
commitdiff
|
tree
2019-09-11
P
aul Baue
r
Basic toolch
a
i
n
to fa
c
ilitate GMXAP
I
build
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l Bauer
Disable fa
l
se positive warning in
ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
P
a
ul Bauer
Add indication on how to enable
ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Baue
r
Fix nightly build
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add method to ex
t
ract clu
s
t
e
rs f
r
om
traje
c
tor
y
commit
|
commitdiff
|
tree
2019-09-09
P
aul
B
a
u
er
Add gmx
c
onvert-trj
commit
|
commitdiff
|
tree
2019-08-28
Pau
l
Bauer
Fix return
val
u
e
commit
|
commitdiff
|
tree
2019-08-28
Pa
u
l Ba
u
e
r
Have selec
t
ions avail
a
ble for mdrun o
n
ly
commit
|
commitdiff
|
tree
2019-08-28
Paul Baue
r
Change tolerance for norma
l
mode tests
commit
|
commitdiff
|
tree
2019-08-26
P
aul Baue
r
R
emove s
e
cti
o
n ch
e
ckin
g
api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Baue
r
Remove ins
t
alled he
a
ders fr
o
m CMake
commit
|
commitdiff
|
tree
2019-08-23
Pa
u
l Bau
e
r
Rem
o
ves checker for in
s
ta
l
led file
s
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
A
dd conve
r
sion from le
g
a
cy
to modern matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add repl
a
cement
s
f
o
r
pbc enumerati
o
ns
commit
|
commitdiff
|
tree
2019-08-05
Paul Ba
u
er
Ad
d
free function to convert
matrix type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Merge releas
e
-2019 into maste
r
commit
|
commitdiff
|
tree
2019-07-30
Pau
l
Bauer
Add wrapper for outputadapter me
t
h
ods
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix
d
o
x
ygen in co
o
rdianteio fi
l
es
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Add output
a
da
p
ters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Ex
t
e
nd M
D
L
o
gger
levels
commit
|
commitdiff
|
tree
2019-07-17
Pau
l
B
auer
Mo
v
e
methods
o
ut
f
rom trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to ac
p
ype reposito
r
y
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
F
ix
post
s
ubmit
commit
|
commitdiff
|
tree
2019-07-08
P
aul
Bauer
Fix issues found by c
l
ang-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Pau
l
Bauer
Fix bug i
n
g
mx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
P
aul Bauer
Use ISerializer for
TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Ba
u
er
S
p
lit tpr heade
r
r
e
ading read
i
ng
from tpr
b
o
d
y
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Fi
x
gmx d
u
mp
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Exten
d
ISerializer functionality
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
auer
Prepa
r
e for
2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
aul Bauer
V
e
rsi
o
n
2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge branch
release-2018 into
releas
e
-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul B
a
uer
Fix
q
sort
n
ot being defined on Apple
C
la
n
g
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix residue
and molecul
e
indexing in selectio
n
s
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend information for gmxcpp syntax erro
r
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bau
e
r
Add check
f
or too
many grid points in hbon
d
commit
|
commitdiff
|
tree
2019-05-29
P
a
ul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Ba
u
er
Add more info for wrong line endi
n
gs
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix PQR for
m
atting
commit
|
commitdiff
|
tree
2019-05-24
Paul B
a
uer
F
ix membrane
embe
d
ding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add c
h
eck fo
r
allocating to
o
many
i
n
teractio
n
s
commit
|
commitdiff
|
tree
2019-05-13
Pau
l
Bauer
Prepare for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Fix
mat
h
f
o
rmatti
n
g in
r
efer
e
nce ma
n
ual
commit
|
commitdiff
|
tree
2019-05-10
Paul
B
auer
R
e
move more manual
memor
y
management
commit
|
commitdiff
|
tree
2019-05-03
Pau
l
Bauer
Add outputa
d
apter
s
(2
/
3)
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Rep
l
a
c
e t_grp
s
with std::v
e
ctor
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add outpu
t
adapter
s
(1/3)
commit
|
commitdiff
|
tree
2019-05-02
Pa
u
l Bauer
Add bu
i
lder for
T
rajecto
r
yFileWrit
e
r
commit
|
commitdiff
|
tree
2019-05-02
P
a
ul Bau
e
r
Fix FPE i
n
do_steep
commit
|
commitdiff
|
tree
2019-04-26
Paul Bauer
A
d
d C++ coo
r
d
ina
t
e
file writing m
e
thod
.
commit
|
commitdiff
|
tree
2019-04-25
P
a
ul Bauer
Add I
n
terface to cha
n
ge coordinate file inf
o
commit
|
commitdiff
|
tree
2019-04-18
P
a
ul B
a
uer
Update cla
n
g-t
i
dy to check for dangling references
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
E
n
able printing of known issues in
commandline
commit
|
commitdiff
|
tree
2019-04-17
P
aul Baue
r
Create gmx::compat::s
t
ri
n
g_view
commit
|
commitdiff
|
tree
2019-04-16
Paul Baue
r
Refactor t_pindex
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l B
a
uer
Prepare for
v
ersio
n
2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Ve
r
sion 2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
P
aul Bauer
Fix
off-by-one erro
r
in gmx
c
luster
commit
|
commitdiff
|
tree
2019-04-07
Paul Bauer
Remove t_topology from two
p
reprocess tool
s
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
U
p
date developer
g
uide for cha
n
g
es t
o
Ge
r
rit
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
Fix segmentation fault
w
ith simulated ann
e
a
l
ing
commit
|
commitdiff
|
tree
2019-04-03
P
au
l
Bauer
Fix post subm
i
t
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Refactor gpp_b
o
nd_atomtype
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Add st
d
::string ca
s
e
i
ns
e
nsitive compare
commit
|
commitdiff
|
tree
2019-04-02
Paul Baue
r
Refactor gmx_group
_
t t
o
Simulati
o
nAtomGro
u
ps
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Fix
simul
a
t
ed annealing a
n
d a
d
d te
s
t
commit
|
commitdiff
|
tree
2019-03-22
Pa
u
l Bauer
Add s
i
mple t
e
sts
f
or symbol ta
b
le
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Add simp
l
e
tes
t
to
p
reprocess bond ato
m
type
commit
|
commitdiff
|
tree
2019-03-20
Pa
u
l Bauer
Add test
f
or stri
n
g comparison
commit
|
commitdiff
|
tree
2019-03-19
Pau
l
Bauer
Fix case insensitive strin
g
co
m
parison
commit
|
commitdiff
|
tree
2019-03-18
Paul
Bau
e
r
Simple te
s
ts for
C
-style string co
m
paris
o
n
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add
t
e
s
ts for
preproce
s
s atom types
commit
|
commitdiff
|
tree
2019-03-13
Paul
Bauer
Re
m
ove custom datastructure in vsite prepr
o
cess
i
ng
commit
|
commitdiff
|
tree
2019-03-13
Paul Bau
e
r
Fix erro
r
s
c
aused by automa
t
i
c reb
a
se
commit
|
commitdiff
|
tree
2019-03-13
Paul Ba
u
er
Refactor t_param to
InteractionT
y
pe
commit
|
commitdiff
|
tree
2019-03-12
Paul Baue
r
Fix forma
t
ting error in user gu
i
de refer
e
nce
commit
|
commitdiff
|
tree
2019-03-08
Paul B
a
uer
Refactor preproces
s
ing atom types
.
commit
|
commitdiff
|
tree
2019-03-08
Paul Ba
u
e
r
Mi
n
or ref
a
ctoring
in vsi
t
e
_
pa
r
m
commit
|
commitdiff
|
tree
2019-03-06
Paul Bauer
Add e
r
r
or when
manual
cannot b
e
b
uilt
commit
|
commitdiff
|
tree
2019-03-04
P
a
ul
B
auer
Merge "
M
erge
b
ranch releas
e
-2019"
commit
|
commitdiff
|
tree
2019-02-27
Paul Baue
r
R
e
f
actor t_params to
I
n
teractionT
y
peParame
t
ers
commit
|
commitdiff
|
tree
2019-02-25
Paul Bauer
Refactor Exclu
s
ionBlocks
commit
|
commitdiff
|
tree
2019-02-22
Paul Ba
u
er
Add tests for Exclus
i
onBl
o
ck
s
commit
|
commitdiff
|
tree
2019-02-21
Pau
l
Bauer
Reorganize
release note
s
commit
|
commitdiff
|
tree
2019-02-21
Paul Baue
r
Refactor t_mol
i
nfo
to
M
oleculeInfo
r
mat
i
on class
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
B
a
uer
Me
r
ge "Merge branch '
r
elease-2019' into master"
commit
|
commitdiff
|
tree
2019-02-20
Paul Ba
u
er
M
er
g
e branc
h
'release-2019' int
o
master
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
Bauer
V
ersi
o
n 2018
.
6
commit
|
commitdiff
|
tree
2019-02-20
P
aul Bauer
F
i
x rele
a
s
e
notes
formatting
commit
|
commitdiff
|
tree
2019-02-19
Pau
l
Baue
r
P
rep
a
r
e for 2019
.
2
commit
|
commitdiff
|
tree
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