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Use importlib_resources in Python 3.6 images.
2020-08-03
M
.
Eric Irrgang
U
s
e impor
t
lib_resour
c
es i
n
Pyth
o
n 3
.
6 images
.
commit
|
commitdiff
|
tree
2020-07-03
Joe
J
ordan
Use vect
o
r in
atoms2md instead of pointer
commit
|
commitdiff
|
tree
2020-07-02
Christian Bl
a
u
Coor
d
inate t
r
ansfor
m
ation on single RVecs
commit
|
commitdiff
|
tree
2020-07-01
M
.
Eric Irrg
a
ng
Clean up simu
l
a
t
orbuil
d
er
.
h
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c
Ir
r
g
a
ng
Implement Simula
t
orBuilder
.
add() for B
o
xDe
f
ormationHa
n
d
le
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
se Topo
l
og
y
Dat
a
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Us
e
IonSwapping parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c
I
r
rgang
U
se
Ce
n
terOf
M
a
ssPullin
g
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use ReplicaExchange
m
emb
e
r instea
d
of build() argument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Use
Simu
l
a
torModules par
a
m
eter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
r
g
ang
U
s
e
Inte
r
act
i
v
eMD SimulatorBuilder parame
t
er
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Legac
y
I
nput
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgan
g
Us
e
Cons
t
ra
i
ntsPar
a
m
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Mov
e
Profil
i
ng par
a
meter
o
ut of simulatorbu
i
ld
e
r
.
b
u
il
d
(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use S
i
m
u
l
a
torEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Im
p
lement remaini
n
g SimulatorBuilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
r
gang
Interf
a
ce for rem
a
ining Simulat
o
rBuilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
e
jjordan
Completely e
n
c
a
p
s
ulate m
e
mbed logic in MembedHolder
commit
|
commitdiff
|
tree
2020-06-26
Artem
Z
hm
u
rov
Make holder for s
i
mulatio
n
confi
g
uration
commit
|
commitdiff
|
tree
2020-06-26
Pras
h
anth Ka
n
dur
i
Use Si
m
u
l
atorStateData
.
commit
|
commitdiff
|
tree
2020-06-26
ejjo
r
dan
Add
MembedHolder for SimulatorBuil
d
er
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
SimulatorBu
i
lder
.
a
d
d
() for
S
to
p
HandlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
I
mplement SimulatorBui
l
d
e
r
.
build(
)
commit
|
commitdiff
|
tree
2020-06-23
Joe Jordan
Rem
o
ve s
o
m
e heade
r
s from install targets
commit
|
commitdiff
|
tree
2020-06-08
Artem Zh
m
u
rov
Unify VdW and Electrostatic ke
r
nel enumerations
i
n
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ej
j
ordan
A
ddress review comments
commit
|
commitdiff
|
tree
2020-04-28
ejjordan
Simplify calc_listed signature
commit
|
commitdiff
|
tree