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Python wrapping code for gmxapi mdrun bindings.
2019-09-03
Pascal
Merz
Int
r
oduce ener
g
y element for modular simulator
commit
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commitdiff
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tree
2019-08-28
Pasca
l
Me
r
z
Intro
d
uce MicroState for m
o
dular simulator
commit
|
commitdiff
|
tree
2019-08-28
Pascal Merz
Introduc
e
s
i
gnallers fo
r
modular integr
a
tor
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|
commitdiff
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tree
2019-08-28
Pascal Merz
I
n
t
roduce the main modular simulator i
n
t
e
rfa
c
es and
.
.
.
commit
|
commitdiff
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tree
2019-08-12
Pascal Merz
U
s
e
new setenv functio
n
for ener
g
you
t
put test
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commitdiff
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tree
2019-08-05
Pascal Merz
Add triv
i
al c
o
nst qualifier to energy output
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commitdiff
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tree
2019-08-05
Pascal Merz
A
d
d const getter to MDAt
o
ms
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commitdiff
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tree
2019-08-05
Pascal Merz
Move ownership of k
i
netic energy object to ISimulator
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commitdiff
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tree
2019-08-05
Pa
s
cal Merz
A
d
ded Si
m
ulator comparison tes
t
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commitdiff
|
tree
2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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commitdiff
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tree
2019-08-02
Pascal Merz
Introduce Simulator base class
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commitdiff
|
tree
2019-07-31
Pa
s
ca
l
M
e
rz
Rename
S
i
mul
a
tor t
o
L
egacySimula
t
or
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commitdiff
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tree
2019-07-11
Pascal
M
erz
Get rid of
c
l
a
ng-tidy
w
arning in
do_md/r
e
run/mimi
c
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commitdiff
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tree
2019-07-11
Pasca
l
M
e
r
z
Remove dependence of compute_globals
o
n t_state
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|
commitdiff
|
tree
2019-07-11
Pasc
a
l Merz
Make rel
a
x_
s
he
l
l_flexcon
i
ndependent of t_state
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|
commitdiff
|
tree
2019-07-09
P
ascal Merz
Added trivial cons
t
qualifi
e
r to
relax
_
shel
l
_flexcon()
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|
commitdiff
|
tree
2019-07-09
Pascal Merz
Const
q
ualifier
f
or
f
orces in up
d
ate_c
o
ords
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|
commitdiff
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tree
2019-07-01
Pascal Merz
F
i
x
module d
e
tect
i
on for physical
v
a
lidation
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|
commitdiff
|
tree
2019-06-24
Pascal Merz
Make
global topolo
g
y co
n
stant in trajectory
w
riting
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|
commitdiff
|
tree
2019-05-27
P
asc
a
l Merz
Clean up renamed
simula
t
or
.
h
f
ile
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|
commitdiff
|
tree
2019-05-25
Pascal M
e
rz
Remove depend
e
nce of mdoutf_w
r
ite_to_tra
j
ectory_fi
l
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-05-25
Pascal Merz
R
ename
I
ntegra
t
o
r cla
s
s
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|
commitdiff
|
tree
2019-05-16
Pa
s
cal Merz
Use Python 3
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|
commitdiff
|
tree
2018-12-10
P
a
s
ca
l
Merz
Failpro
o
f signa
l
conver
s
ion
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|
commitdiff
|
tree
2018-09-26
P
a
scal
M
erz
(Re-)fix typo in DD load ba
l
ancing printing
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|
commitdiff
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tree
2018-09-25
Pas
c
al M
e
r
z
Remove ob
s
olete
braces in do_md()
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|
commitdiff
|
tree
2018-09-25
P
as
c
a
l
Merz
Remove rerun from
do
_
md
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|
commitdiff
|
tree
2018-09-25
Pascal
M
erz
Remove
unneces
s
ary functionality from do_rerun
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|
commitdiff
|
tree
2018-09-25
P
as
c
al
M
erz
Prepare rerun
commit
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commitdiff
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tree
2018-09-21
P
a
scal Merz
Ma
k
e CGLO
_
CHECK
_
NUMBER_OF_B
O
N
DED
_
INTER
A
CTIONS require
.
.
.
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|
commitdiff
|
tree
2018-09-18
Pascal Merz
Documentation fix: Reru
n
and nstlist
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|
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tree
2018-09-18
Pascal Merz
Introdu
c
e stop handler
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|
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tree
2018-09-18
Pascal Me
r
z
Introduce c
h
eckpoi
n
t h
a
ndler
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|
commitdiff
|
tree
2018-09-18
Pasc
a
l Merz
In
t
roduce
reset handle
r
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|
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tree
2018-09-17
Pas
c
a
l M
e
rz
F
i
x typo in DD load
b
alancing printing
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commitdiff
|
tree
2018-09-11
P
a
sc
a
l Merz
Added trivial const quali
f
iers
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|
commitdiff
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tree
2018-09-11
P
a
s
c
al Merz
Initialize
t
o
tal_vir and pre
s
i
n
in
i
t_md
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|
commitdiff
|
tree
2018-04-04
Pascal Merz
Move checkNu
m
b
e
r
OfBond
e
dInteractions
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|
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tree
2017-12-21
Pascal Me
r
z
Docu
m
entation and fixes fo
r
physical v
a
lidation
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|
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tree
2017-11-22
Pascal Mer
z
Proof of concept: Phys
i
cal
validation suite
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tree