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Do not validate build for external source management
2020-10-13
Paul B
a
u
e
r
Do not validate buil
d
for external
source manage
m
ent
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l Bauer
GR
O
MAC
S
version
2020
.
4
commit
|
commitdiff
|
tree
2020-10-01
Andrey
A
lekseenko
Remove e
n
sureReferenceCount from OpenCL's G
p
u
EventSynchronize
r
commit
|
commitdiff
|
tree
2020-10-01
C
h
ristian
B
l
a
u
Fix t
h
e FE
P
l
a
m
b
da interpolation
commit
|
commitdiff
|
tree
2020-10-01
Pascal Merz
Update modular
s
i
mula
t
or docs
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Update
C
I on 2020 branch
commit
|
commitdiff
|
tree
2020-09-28
Joe Jordan
A
d
d
n
bl
i
b ba
c
k
e
n
d: Par
t
1 of 2
commit
|
commitdiff
|
tree
2020-09-28
Joe Jordan
A
dd initia
l
n
b
lib publi
c
API
commit
|
commitdiff
|
tree
2020-09-22
Pa
u
l Bauer
M
ake O
n
eap
i
use CC
a
che again
commit
|
commitdiff
|
tree
2020-09-10
Chri
s
tian Blau
Simp
l
ify and
f
ix how lambda
v
alue
s
are set
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem
Zhmur
o
v
U
se comm
o
n device context he
a
der
f
or OpenCL
commit
|
commitdiff
|
tree
2020-09-10
Artem Zhmurov
U
nify more functions in CUD
A
and
O
penCL implementations
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Paul Baue
r
Move
d
ensit
y
fitting to
i
t
s
own dire
c
to
r
y
commit
|
commitdiff
|
tree
2020-09-07
A
r
te
m
Zhmurov
Remove
in-bod
y
comme
n
t from init_for
c
er
e
c(
.
.
.
) f
u
nction
commit
|
commitdiff
|
tree
2020-08-25
Magnus Lundborg
A
v
oid lo
g
(0)
if probability is too
low
commit
|
commitdiff
|
tree
2020-08-24
Artem Zhmur
o
v
Move GPU
dev
i
ces mana
g
e
m
ent into
h
a
r
d
ware
s
ubfolder
commit
|
commitdiff
|
tree
2020-08-21
M
.
E
r
i
c I
r
r
g
ang
Remove c
o
n
d
itional for
C
Make < 3
.
12
.
commit
|
commitdiff
|
tree
2020-08-10
Ch
r
istian Bl
a
u
Move density fitting checkpointing into state
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric I
r
rgang
Prevent failed comman
d
line_operation from p
u
b
li
s
hing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric
I
rrgang
Minor additions
t
o gmxapi install
.
rst
commit
|
commitdiff
|
tree
2020-08-03
M
.
Er
i
c Irrgang
Use importlib
_
resourc
e
s in
Python 3
.
6
i
m
a
ge
s
.
commit
|
commitdiff
|
tree
2020-07-03
Joe Jord
a
n
Use vecto
r
in
atoms2md instead
o
f poi
n
t
e
r
commit
|
commitdiff
|
tree
2020-07-02
Christian Blau
Coord
i
n
a
te tra
n
sformat
i
on on single R
V
ecs
commit
|
commitdiff
|
tree
2020-07-01
M
.
Eric I
r
rgang
Clean up si
m
ulator
b
uilde
r
.
h
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
i
c
I
rrgang
Imp
l
ement Sim
u
latorBuild
e
r
.
ad
d
(
)
for BoxDeformationHandle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
s
e
T
opologyData
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Ir
r
g
a
ng
U
se
I
o
n
Sw
a
p
p
ing parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Use
CenterOfMas
s
Pul
l
in
g
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Us
e
R
eplicaExchange member instead of
build() ar
g
u
men
t
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Use Simulat
o
r
M
o
dules parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Use InteractiveMD Si
m
u
l
a
t
or
B
uilder par
a
meter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Use LegacyIn
p
ut
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use
C
onstraintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irr
g
a
ng
Move Prof
i
lin
g
parameter out
o
f simu
l
atorbuild
e
r
.
build()
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irr
g
ang
Use SimulatorEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rr
g
ang
Implement remaining SimulatorB
u
ilder
.
ad
d
() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
In
t
erface for rema
i
ning
S
imulat
o
rBuilder
.
a
d
d() methods
.
commit
|
commitdiff
|
tree
2020-06-26
e
jjord
a
n
Co
m
pletely enc
a
p
s
u
late
m
e
mbed
l
ogic in Me
m
be
d
Holde
r
commit
|
commitdiff
|
tree
2020-06-26
Artem Zhmurov
M
ake holder for
s
imula
t
ion configuration
commit
|
commitdiff
|
tree
2020-06-26
P
r
ash
a
nth Kanduri
Use
S
im
u
latorStateDat
a
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
A
dd Mem
b
edHolder for Simulator
B
uilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Simu
l
a
t
orB
u
ilder
.
add() for StopHandl
e
rBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
I
mplem
e
nt
Simulator
B
uilder
.
bu
i
ld()
commit
|
commitdiff
|
tree
2020-06-23
Joe J
o
r
d
an
Re
m
ove
some headers from install targets
commit
|
commitdiff
|
tree
2020-06-08
Artem
Z
hmurov
Unify VdW
a
n
d Elec
t
rostatic kernel e
n
umera
t
i
o
ns
in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejjor
d
an
Address r
e
view co
m
ment
s
commit
|
commitdiff
|
tree
2020-04-28
e
j
jor
d
an
Simplify cal
c
_
l
iste
d
signa
t
ure
commit
|
commitdiff
|
tree