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Move GPU devices management into hardware subfolder
2020-08-24
Artem Zhmurov
Move GP
U
de
v
ices manag
e
ment
i
nto ha
r
dware subfolder
commit
|
commitdiff
|
tree
2020-08-21
M
.
Eric Irrgan
g
Remove condit
i
onal for CMake < 3
.
1
2
.
commit
|
commitdiff
|
tree
2020-08-10
Christian Blau
M
o
ve
de
n
si
t
y
f
itting checkpoi
n
ting into
s
tat
e
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric I
r
rgang
Pr
e
ve
n
t
f
ailed comm
a
ndli
n
e_operation from publ
i
shing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrgang
M
i
nor ad
d
i
tions to gmxapi install
.
r
s
t
commit
|
commitdiff
|
tree
2020-08-03
M
.
E
ric Ir
r
gang
Use importli
b
_resources in Py
t
hon
3
.
6 images
.
commit
|
commitdiff
|
tree
2020-07-03
Joe J
o
rdan
Use vector in a
t
om
s
2md instead of pointer
commit
|
commitdiff
|
tree
2020-07-02
Chris
t
ian Blau
Coordin
a
t
e
tran
s
format
i
on o
n
single RVecs
commit
|
commitdiff
|
tree
2020-07-01
M
.
E
ric
I
r
rgang
C
l
ea
n
up simula
t
orbuilder
.
h
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
r
rgang
Implement SimulatorBu
i
lder
.
ad
d
() for BoxDeformationHandle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Use
T
opologyDa
t
a
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Use IonSw
a
pping
p
ara
m
eter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
U
s
e CenterOfMassPull
i
ng
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
g
ang
U
s
e Rep
l
icaExchange member instead of build() a
r
gument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
r
gang
Use SimulatorModules parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
Use Interactiv
e
MD Si
m
ul
a
t
o
r
Build
e
r parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
n
g
Use LegacyI
n
put
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Ir
r
gang
Use
C
onstrai
n
tsPar
a
m
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c I
r
rgang
Move Profiling par
a
m
e
ter out of
simulat
o
rb
u
ilder
.
build()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Use Simul
a
tor
E
n
v
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
I
rrgang
Implement rem
a
ining Simu
l
atorBuilde
r
.
add() met
h
ods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
I
n
terfac
e
for remaini
n
g SimulatorB
u
ilder
.
add
(
) metho
d
s
.
commit
|
commitdiff
|
tree
2020-06-26
ejj
o
rdan
C
ompletely encapsul
a
te membed logic i
n
MembedHol
d
er
commit
|
commitdiff
|
tree
2020-06-26
Art
e
m
Z
hmuro
v
Make h
o
lder
for simulation co
n
figu
r
ation
commit
|
commitdiff
|
tree
2020-06-26
Pras
h
anth Kandur
i
U
se
S
imulatorSt
a
teData
.
commit
|
commitdiff
|
tree
2020-06-26
ejjord
a
n
Add MembedHolder for S
i
mulatorBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
r
r
gang
Si
m
ula
t
orBui
l
der
.
add() for St
o
pHandlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Im
p
lement Simula
t
o
r
Build
e
r
.
b
uild()
commit
|
commitdiff
|
tree
2020-06-23
Jo
e
J
ordan
Remove some headers fro
m
in
s
tall t
a
rgets
commit
|
commitdiff
|
tree
2020-06-08
Arte
m
Z
h
m
u
rov
Unify Vd
W
and Electrostatic kernel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejjordan
Address review c
o
mment
s
commit
|
commitdiff
|
tree
2020-04-28
ejjorda
n
Si
m
plify calc_list
e
d signature
commit
|
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|
tree