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Version 2020.1
2020-02-27
Pascal M
e
rz
Loosen gm
x
a
pi st
o
psignaler
test
commit
|
commitdiff
|
tree
2020-02-27
Pas
c
al Merz
U
s
e legacy cod
e
path for t_graph (modular sim
u
lator)
commit
|
commitdiff
|
tree
2020-02-27
Pascal M
e
rz
E
x
t
ract and
e
xpos
e
funct
i
on to determine whethe
r
molecules
.
.
.
commit
|
commitdiff
|
tree
2020-02-26
Pasc
a
l Mer
z
F
ix constraint contribution
to dhdl (modular simul
a
t
o
r)
commit
|
commitdiff
|
tree
2020-02-26
Pa
s
cal Merz
Fix calculati
o
n o
f
recipr
o
cal
terms in rerun
commit
|
commitdiff
|
tree
2020-02-21
Pascal Mer
z
Use le
g
acy code path
for NM
R
restraint
s
(mo
d
ular simulator)
commit
|
commitdiff
|
tree
2020-02-21
Pascal
M
erz
C
orrect
f
o
r
s
k
ewed box in non-D
D
modula
r
simulator
commit
|
commitdiff
|
tree
2020-02-14
P
as
c
al Merz
E
xpand test coverage of e
x
act continuation tests
commit
|
commitdiff
|
tree
2020-02-14
Pascal Merz
F
ix rea
d
ing o
f
checkpoints with Pa
r
ri
n
el
l
o-R
a
hman
.
.
.
commit
|
commitdiff
|
tree
2020-02-14
Pascal
M
e
rz
Fix Parrinello-Rahman
scali
n
g on initia
l
step (m
o
dular
.
.
.
commit
|
commitdiff
|
tree
2020-02-14
Pascal Merz
Move modular si
m
ulator decision before checkpoin
t
loa
d
ing
commit
|
commitdiff
|
tree
2020-02-13
Pascal Me
r
z
Fix checkN
u
mberOfBon
d
edInteract
i
ons bug
commit
|
commitdiff
|
tree
2020-02-13
Pas
c
a
l Me
r
z
Expose
v
site
c
ounting
commit
|
commitdiff
|
tree
2019-12-17
Pas
c
a
l Merz
Fix exac
t
continuation modula
r
simulator
commit
|
commitdiff
|
tree
2019-12-12
Pascal
Merz
Tes
t
f
o
r ex
p
ected output files
commit
|
commitdiff
|
tree
2019-12-12
P
a
s
cal M
e
rz
Fix final con
f
ig
u
ration writing
for mo
d
ul
a
r
simulat
o
r
commit
|
commitdiff
|
tree
2019-10-31
Pascal Merz
C
h
e
ck for c
o
ntradict
i
ng envir
o
n
m
ent va
r
iables (modular
.
.
.
commit
|
commitdiff
|
tree
2019-10-30
Pa
s
ca
l
Merz
Fix doxygen
for m
o
dula
r
simula
t
or
commit
|
commitdiff
|
tree
2019-10-30
P
ascal M
e
rz
Fix m
o
d
u
lar s
i
mulator documentation
commit
|
commitdiff
|
tree
2019-10-29
Pascal Me
r
z
Fix co
m
patibility check o
f
m
od
u
lar
simulato
r
commit
|
commitdiff
|
tree
2019-10-27
Pascal Merz
En
a
ble forced rotation fo
r
mo
d
ula
r
simul
a
t
o
r
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Correct for skew
e
d
box before domain decomposition
.
.
.
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Fix log writing (modular simu
l
ator)
commit
|
commitdiff
|
tree
2019-10-23
Pascal M
e
rz
Ada
p
t
e
num to styl
e
c
o
n
vention (modu
l
ar simu
l
ator)
commit
|
commitdiff
|
tree
2019-10-23
Pas
c
al Merz
Small improv
e
men
t
to Energ
y
E
lement
(
m
odula
r
simula
t
or)
commit
|
commitdiff
|
tree
2019-10-22
Pascal
M
e
r
z
Fix stop condit
i
on handling (modul
a
r simulator)
commit
|
commitdiff
|
tree
2019-10-22
Pascal Merz
Fix signal propagation (mod
u
lar
simulato
r
)
commit
|
commitdiff
|
tree
2019-10-22
Pa
s
cal
Merz
Fix
D
omDec step
(
modular simulator)
commit
|
commitdiff
|
tree
2019-10-22
Pasca
l
Merz
Fix Pm
e
LoadBala
n
ceHelper i
n
itialization (modular s
i
mulator)
commit
|
commitdiff
|
tree
2019-10-01
P
ascal
M
erz
Outp
u
t correc
t
kinetic a
t
la
s
t step
(modular simulato
r
)
commit
|
commitdiff
|
tree
2019-09-23
P
ascal Merz
Parrinell
o
-Rahman for md-vv
commit
|
commitdiff
|
tree
2019-09-23
Pasca
l
Merz
Parrinello
-
Rahman b
a
rost
a
t
f
or modular
simulator (leap
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Pascal M
e
rz
Zero press
u
re and virial t
e
nsors a
t
b
eginning of step
commit
|
commitdiff
|
tree
2019-09-23
Pas
c
al
Merz
Intro
d
uce
F
EP in
t
o modular simulator
commit
|
commitdiff
|
tree
2019-09-23
Pascal
Merz
Make C
h
eckpoint
H
elper safer and easier to use
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
F
ix vrescal
e
thermostat i
n
tegral (mo
d
u
l
ar simula
t
or)
commit
|
commitdiff
|
tree
2019-09-20
Pascal Merz
Fix res
t
a
rts in mo
d
ular s
i
mul
a
t
o
r
commit
|
commitdiff
|
tree
2019-09-20
Pascal Merz
F
i
x domdec fo
r
m
d
-
vv modular
s
imulator
commit
|
commitdiff
|
tree
2019-09-20
P
a
sca
l
Merz
Run s
i
mulato
r
equivale
n
ce tests in double precisio
n
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
Pa
s
cal M
e
r
z
v-
r
e
s
cale thermostat for modu
l
ar
simulator
commit
|
commitdiff
|
tree
2019-09-17
Pascal M
e
rz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
commit
|
commitdiff
|
tree
2019-09-17
Pas
c
al
Merz
Fix posi
t
ion pinnin
g
for modul
a
r simulator
commit
|
commitdiff
|
tree
2019-09-17
P
ascal Merz
Fi
x
modular s
i
m
ulator MPI bu
g
s
commit
|
commitdiff
|
tree
2019-09-17
Pas
c
a
l Merz
Make modular simulator th
e
d
e
fault code
path for md
.
.
.
commit
|
commitdiff
|
tree
2019-09-17
Pascal Merz
Fix force elem
e
nt
commit
|
commitdiff
|
tree
2019-09-17
Pasca
l
Merz
E
n
abl
e
checkpoin
t
i
n
g for mo
d
ular simulator
commit
|
commitdiff
|
tree
2019-09-15
Pas
c
al M
e
rz
Int
r
od
u
ce the modular si
m
u
l
a
t
or
commit
|
commitdiff
|
tree
2019-09-12
P
ascal Merz
Update modular si
m
ulator
t
ests
commit
|
commitdiff
|
tree
2019-09-10
Pascal
M
erz
CompositeSim
u
la
t
or
E
le
m
ent for t
h
e modular
s
imulator
commit
|
commitdiff
|
tree
2019-09-10
Pascal Mer
z
Coordinate P
r
opagator
s
commit
|
commitdiff
|
tree
2019-09-10
Pascal M
e
rz
StatePropagatorDat
a
: In
t
roduced
con
s
t box ac
c
e
s
sor
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Pasca
l
Merz
A
d
d
trivial const quali
f
i
e
rs to
s
hellfc and EnergyOutpu
t
commit
|
commitdiff
|
tree
2019-09-10
Pascal Merz
Constraint e
l
ement
for t
h
e modular
s
i
mulator
commit
|
commitdiff
|
tree
2019-09-09
Pascal Merz
Domain
decomp
o
sition and PME load
b
alancing for modular
.
.
.
commit
|
commitdiff
|
tree
2019-09-07
P
a
scal Merz
Make
p
me_
l
oa
d
bal
_
do() independ
e
nt of t_state
commit
|
commitdiff
|
tree
2019-09-07
Pascal Merz
ForceEl
e
ment
a
nd ShellFCEl
e
m
ent for
t
he modular
s
imulator
commit
|
commitdiff
|
tree
2019-09-06
Pascal Merz
Co
m
puteGloba
l
sEl
e
ment for the modular s
i
mulator
commit
|
commitdiff
|
tree
2019-09-05
Pas
c
al Me
r
z
In
t
roduce topology class fo
r
modula
r
simula
t
or
commit
|
commitdiff
|
tree
2019-09-05
Pascal Merz
Re
n
a
me MicroState to
S
t
a
t
e
PropagatorData for
m
odular
.
.
.
commit
|
commitdiff
|
tree
2019-09-05
Pasc
a
l
Merz
A
dapt inheritanc
e
in
t
end
a
tio
n
to unc
r
us
t
ify
commit
|
commitdiff
|
tree
2019-09-05
Pascal
M
erz
Make do_constrai
n
_first() independent
of t_state
commit
|
commitdiff
|
tree
2019-09-03
Pascal Merz
Introduce energy elemen
t
for modular si
m
ulator
commit
|
commitdiff
|
tree
2019-08-28
Pasc
a
l Merz
Introduc
e
Micr
o
State for mo
d
u
l
ar simulator
commit
|
commitdiff
|
tree
2019-08-28
Pascal Mer
z
Introduce
s
ign
a
llers fo
r
modular integrato
r
commit
|
commitdiff
|
tree
2019-08-28
Pascal
M
erz
Introduc
e
t
he mai
n
modular simulato
r
i
nterfaces and
.
.
.
commit
|
commitdiff
|
tree
2019-08-12
Pascal Merz
U
se new sete
n
v fun
c
ti
o
n f
o
r
e
n
ergyoutput test
commit
|
commitdiff
|
tree
2019-08-05
Pas
c
a
l
Merz
Ad
d
tr
i
via
l
const qualifier to
energy o
u
tput
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
A
d
d const
ge
t
ter to
M
D
Atom
s
commit
|
commitdiff
|
tree
2019-08-05
Pascal Me
r
z
Move o
w
nershi
p
of kinetic energy object t
o
ISimulator
commit
|
commitdiff
|
tree
2019-08-05
Pasc
a
l Merz
Added Simulato
r
comparison
t
es
t
commit
|
commitdiff
|
tree
2019-08-05
Pa
s
cal Merz
I
n
trod
u
ce SimulatorBu
i
lder
commit
|
commitdiff
|
tree
2019-08-02
Pasc
a
l Merz
Introduce Simulato
r
b
ase cl
a
s
s
commit
|
commitdiff
|
tree
2019-07-31
P
ascal
M
erz
Rena
m
e Si
m
ulator t
o
Legacy
S
imulator
commit
|
commitdiff
|
tree
2019-07-11
P
as
c
al Merz
Get rid o
f
clang-tidy
w
arning in
do_md/rerun/mimi
c
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Re
m
ove
d
ependence of com
p
ute_globals on t_state
commit
|
commitdiff
|
tree
2019-07-11
Pascal Mer
z
Make relax_shell_flexcon
i
ndepend
e
nt of t_s
t
ate
commit
|
commitdiff
|
tree
2019-07-09
P
ascal
Merz
Added trivial const
qualifier t
o
rela
x
_shell
_
f
l
excon()
commit
|
commitdiff
|
tree
2019-07-09
P
asc
a
l Me
r
z
Const qualifier for fo
r
c
es in update_coord
s
commit
|
commitdiff
|
tree
2019-07-01
Pascal Merz
Fix module d
e
tection for physical validation
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
Make global t
o
pology const
a
nt i
n
trajecto
r
y
wr
i
ting
commit
|
commitdiff
|
tree
2019-05-27
P
a
s
cal M
e
rz
Clean up renam
e
d
si
m
u
lator
.
h file
commit
|
commitdiff
|
tree
2019-05-25
Pa
s
cal
M
erz
Remove dependen
c
e of mdoutf_writ
e
_to_traje
c
tory
_
f
i
l
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-05-25
Pasc
a
l
M
e
r
z
Rename I
n
tegrator class
commit
|
commitdiff
|
tree
2019-05-16
Pasca
l
M
e
r
z
Use Python
3
commit
|
commitdiff
|
tree
2018-12-10
Pasc
a
l
Mer
z
Fail
p
roof
s
ig
n
al conversion
commit
|
commitdiff
|
tree
2018-09-26
Pascal
M
erz
(Re-)fix typo in DD
l
oad balancin
g
printing
commit
|
commitdiff
|
tree
2018-09-25
Pas
c
a
l M
e
rz
Remove
o
b
solete
braces in do_md()
commit
|
commitdiff
|
tree
2018-09-25
P
ascal Me
r
z
Remo
v
e
rerun
f
rom do_md
commit
|
commitdiff
|
tree
2018-09-25
P
asc
a
l Merz
Remove unnece
s
sary functionality from do_
r
erun
commit
|
commitdiff
|
tree
2018-09-25
Pascal Merz
P
repar
e
rerun commit
commit
|
commitdiff
|
tree
2018-09-21
P
asca
l
Merz
Make
CGLO
_
CHECK_
N
UMBER_O
F
_BOND
E
D
_INTERACTIONS
require
.
.
.
commit
|
commitdiff
|
tree
2018-09-18
Pa
s
cal Me
r
z
Do
c
umentation fi
x
:
Rerun
and nst
l
i
s
t
commit
|
commitdiff
|
tree
2018-09-18
Pascal Merz
I
ntroduce stop hand
l
er
commit
|
commitdiff
|
tree
2018-09-18
Pascal
Merz
Intr
o
du
c
e c
h
eckpo
i
nt handler
commit
|
commitdiff
|
tree
2018-09-18
Pas
c
al Merz
I
n
trod
u
c
e reset han
d
ler
commit
|
commitdiff
|
tree
2018-09-17
Pascal Merz
Fix t
y
po
i
n DD loa
d
balan
c
ing prin
t
ing
commit
|
commitdiff
|
tree
2018-09-11
Pascal Me
r
z
Added
t
riv
i
al
const qual
i
fie
r
s
commit
|
commitdiff
|
tree
2018-09-11
P
a
scal
Merz
Initialize total
_
vir
and
pres in init
_
md
commit
|
commitdiff
|
tree
2018-04-04
Pascal M
e
rz
Move checkN
u
mberO
f
Bonde
d
Interacti
o
n
s
commit
|
commitdiff
|
tree
2017-12-21
Pascal M
e
rz
Docu
m
entation
an
d
fi
x
es for
p
hys
i
cal validation
commit
|
commitdiff
|
tree
next