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Fix pairlist bug
2019-08-12
P
a
s
c
al Merz
Use new sete
n
v function
f
or energyoutput test
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Add trivial const qualifier to
energy o
u
tput
commit
|
commitdiff
|
tree
2019-08-05
Pascal Merz
Add const getter t
o
MDAtoms
commit
|
commitdiff
|
tree
2019-08-05
Pasca
l
Merz
Move owner
s
hip of kin
e
tic
e
nergy object
to ISimulator
commit
|
commitdiff
|
tree
2019-08-05
Pascal
M
erz
A
dded Simulator c
o
mparison test
commit
|
commitdiff
|
tree
2019-08-05
Pascal
M
erz
I
ntr
o
duce SimulatorBuilder
commit
|
commitdiff
|
tree
2019-08-02
Pascal Merz
In
t
roduce Simulator base class
commit
|
commitdiff
|
tree
2019-07-31
Pascal Merz
R
e
name
S
imul
a
t
or to L
e
gacySim
u
lator
commit
|
commitdiff
|
tree
2019-07-11
Pa
s
cal Merz
Get rid of clang
-
t
idy warning in do_md
/
rerun/m
i
mic
commit
|
commitdiff
|
tree
2019-07-11
P
a
s
cal Merz
Remove
dependence
o
f
compute_globals
o
n t_sta
t
e
commit
|
commitdiff
|
tree
2019-07-11
Pascal
Merz
Make re
l
ax
_
shell_flexcon independent
of t_sta
t
e
commit
|
commitdiff
|
tree
2019-07-09
Pascal Merz
A
dded tr
i
vial const qualifier to relax_sh
e
ll_fle
x
con()
commit
|
commitdiff
|
tree
2019-07-09
Pascal Me
r
z
C
o
ns
t
qualifier
f
or forces in update_
c
oords
commit
|
commitdiff
|
tree
2019-07-01
Pascal
M
erz
Fix modu
l
e detec
t
ion f
o
r physic
a
l
v
alid
a
ti
o
n
commit
|
commitdiff
|
tree
2019-06-24
P
a
sc
a
l
Merz
Make global topology co
n
stant
i
n traj
e
ct
o
ry writing
commit
|
commitdiff
|
tree
2019-05-27
Pascal M
e
rz
Clean up ren
a
med si
m
ulator
.
h
file
commit
|
commitdiff
|
tree
2019-05-25
Pas
c
al Merz
Remove dependence o
f
mdoutf
_
wr
i
te_to_traj
e
ct
o
ry_files
.
.
.
commit
|
commitdiff
|
tree
2019-05-25
Pascal Merz
Rename Integ
r
ator class
commit
|
commitdiff
|
tree
2019-05-16
Pa
s
ca
l
Merz
Us
e
Python
3
commit
|
commitdiff
|
tree
2018-12-10
P
ascal Mer
z
Failproof s
i
gn
a
l conversion
commit
|
commitdiff
|
tree
2018-09-26
Pas
c
a
l Mer
z
(Re-)fix typo in DD
l
oa
d
balan
c
i
ng
p
rinting
commit
|
commitdiff
|
tree
2018-09-25
Pa
s
cal Merz
Remove ob
s
olet
e
braces i
n
do_
m
d()
commit
|
commitdiff
|
tree
2018-09-25
Pascal
Merz
Remove rerun from do_md
commit
|
commitdiff
|
tree
2018-09-25
Pascal Merz
Remov
e
u
n
n
ecessary functio
n
ality from do_reru
n
commit
|
commitdiff
|
tree
2018-09-25
Pa
s
cal Merz
Pr
e
pare r
e
ru
n
commit
commit
|
commitdiff
|
tree
2018-09-21
P
asc
a
l Merz
Mak
e
CGLO_
C
HECK_NUM
B
ER_
O
F_BONDED_I
N
TE
R
ACTIONS require
.
.
.
commit
|
commitdiff
|
tree
2018-09-18
P
ascal Merz
Documentation fix:
R
e
r
un
a
nd nstlist
commit
|
commitdiff
|
tree
2018-09-18
Pascal Merz
Introduce
stop
h
andler
commit
|
commitdiff
|
tree
2018-09-18
Pascal
M
erz
Introduce checkpoint handler
commit
|
commitdiff
|
tree
2018-09-18
Pascal Merz
Introd
u
ce reset handler
commit
|
commitdiff
|
tree
2018-09-17
P
a
s
c
al Merz
Fix typo
in DD load balancing printing
commit
|
commitdiff
|
tree
2018-09-11
Pa
s
cal
Merz
A
dded trivi
a
l const qu
a
lifiers
commit
|
commitdiff
|
tree
2018-09-11
P
a
sca
l
Merz
I
n
i
t
i
alize total_vir and pres
in init_md
commit
|
commitdiff
|
tree
2018-04-04
Pasc
a
l Merz
Move chec
k
Numb
e
r
OfBo
n
d
edInteractions
commit
|
commitdiff
|
tree
2017-12-21
Pa
s
cal Merz
Docum
e
ntation and fixes
fo
r
physic
a
l va
l
id
a
tion
commit
|
commitdiff
|
tree
2017-11-22
Pascal M
e
rz
Proo
f
of
c
oncept: P
h
y
s
i
c
al validation
sui
t
e
commit
|
commitdiff
|
tree