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Introduce the modular simulator
2019-09-15
Pascal Merz
Introduce the
modular simul
a
tor
commit
|
commitdiff
|
tree
2019-09-12
Pasc
a
l Merz
Update mo
d
ular
simulator tests
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Composit
e
S
imulatorEle
m
ent for
the modular s
i
m
u
l
a
tor
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Coordinate
Propag
a
tors
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
S
t
atePropagatorData: Introduced const b
o
x a
c
ce
s
sor
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
P
asc
a
l Merz
Add tri
v
ial co
n
st qualifi
e
rs to
s
hellfc an
d
Ene
r
gyOutput
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Constraint element for the
m
odular simulator
commit
|
commitdiff
|
tree
2019-09-09
Pa
s
ca
l
Merz
D
oma
i
n deco
m
posi
t
ion and PME load bala
n
cing for
m
odular
.
.
.
commit
|
commitdiff
|
tree
2019-09-07
Pascal Merz
Make pm
e
_loa
d
bal_do() i
n
dependent of
t_state
commit
|
commitdiff
|
tree
2019-09-07
Pas
c
al Merz
Fo
r
ceElement and Shel
l
FCElement for the modular
s
i
m
ulator
commit
|
commitdiff
|
tree
2019-09-06
Pasca
l
Merz
C
omputeGlobalsEl
e
ment for
t
he mo
d
ular
s
i
mulator
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Introduce topolo
g
y
c
lass fo
r
modular
s
imulator
commit
|
commitdiff
|
tree
2019-09-05
Pascal
M
erz
Rename
M
icroState to StatePropagator
D
ata
f
or mo
d
u
l
ar
.
.
.
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Adapt inheri
t
ance intendat
i
on to
u
n
c
rustify
commit
|
commitdiff
|
tree
2019-09-05
Pa
s
ca
l
Merz
Make do_constrain
_
first()
i
n
dependent of t
_
s
tate
commit
|
commitdiff
|
tree
2019-09-03
Pasca
l
Mer
z
Introduce energy
element for mo
d
ular simulator
commit
|
commitdiff
|
tree
2019-08-28
P
ascal Merz
Introduce MicroState f
o
r
m
o
d
ula
r
simulator
commit
|
commitdiff
|
tree
2019-08-28
P
a
sc
a
l
M
erz
In
t
rodu
c
e signal
l
ers for modular integrator
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Intr
o
duce the
ma
i
n modular simula
t
or in
t
erface
s
an
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-12
P
a
sc
a
l Merz
Use
new setenv function
for energyoutput test
commit
|
commitdiff
|
tree
2019-08-05
Pascal M
e
rz
Add tri
v
ial const qualifier to ene
r
gy o
u
t
pu
t
commit
|
commitdiff
|
tree
2019-08-05
Pa
s
cal Merz
Add c
o
nst
getter to M
D
Atoms
commit
|
commitdiff
|
tree
2019-08-05
P
ascal Merz
M
o
ve ownership of kinet
i
c
e
nerg
y
ob
j
ect to ISimulator
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Add
e
d
S
i
m
ulator
com
p
a
r
iso
n
test
commit
|
commitdiff
|
tree
2019-08-05
P
a
scal M
e
rz
Int
r
oduce SimulatorBuild
e
r
commit
|
commitdiff
|
tree
2019-08-02
Pas
c
al Merz
Introdu
c
e Simulat
o
r base
c
lass
commit
|
commitdiff
|
tree
2019-07-31
P
asca
l
Mer
z
Re
n
a
m
e Simulator
t
o Le
g
acySim
u
lator
commit
|
commitdiff
|
tree
2019-07-11
P
ascal
M
erz
Get rid o
f
clang
-
t
i
dy warning in do_md/re
r
un/mi
m
ic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Remove dependence of
c
ompute_glob
a
l
s on t_
s
ta
t
e
commit
|
commitdiff
|
tree
2019-07-11
Pasc
a
l Merz
Make rela
x
_shell
_
flexcon i
n
d
ependent o
f
t_state
commit
|
commitdiff
|
tree
2019-07-09
Pas
c
a
l
Merz
Add
e
d trivial const
qualifier to relax_
s
hell_fl
e
xc
o
n()
commit
|
commitdiff
|
tree
2019-07-09
P
a
scal
M
e
r
z
Const quali
f
i
e
r for fo
r
ces
i
n
upd
a
t
e_coords
commit
|
commitdiff
|
tree
2019-07-01
Pascal
M
er
z
Fix module dete
c
t
i
on fo
r
physica
l
vali
d
ation
commit
|
commitdiff
|
tree
2019-06-24
P
a
scal Merz
Make global
t
op
o
logy constant in
trajector
y
writing
commit
|
commitdiff
|
tree
2019-05-27
P
ascal M
e
rz
Clean
up ren
a
med s
i
mu
l
ator
.
h file
commit
|
commitdiff
|
tree