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Use SimulatorModules parameter.
2020-06-26
M
.
E
ri
c
Irrgang
Use SimulatorModules
pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Use
Inter
a
ctiveMD Si
m
ulatorBui
l
der p
a
ramet
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use LegacyInput
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
s
e Constra
i
nt
s
P
a
ram
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Move P
r
o
f
iling
par
a
met
e
r out
o
f simulatorbuilde
r
.
buil
d
()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Simulator
E
nv
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic I
r
rga
n
g
I
mplement remai
n
i
ng SimulatorBuilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Interfa
c
e for r
e
mainin
g
S
i
mulatorBuil
d
er
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
C
om
p
l
e
tely enca
p
su
l
ate memb
e
d
logic in Memb
e
dH
o
lder
commit
|
commitdiff
|
tree
2020-06-26
A
r
tem Zhmurov
Make
h
old
e
r
for
s
i
m
ulation configura
t
ion
commit
|
commitdiff
|
tree
2020-06-26
Prash
a
nth Kandur
i
Us
e
Sim
u
l
a
torStateDa
t
a
.
commit
|
commitdiff
|
tree
2020-06-26
ej
j
o
r
d
a
n
A
dd
MembedHolder for
SimulatorBu
i
lder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
S
i
mulatorBuilder
.
a
dd()
f
or
StopHa
n
d
l
erBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Im
p
lement Simul
a
torB
u
il
d
er
.
build()
commit
|
commitdiff
|
tree
2020-06-23
Joe
Jordan
Remov
e
some headers fr
o
m instal
l
tar
g
ets
commit
|
commitdiff
|
tree
2020-06-08
Ar
t
e
m Zhmurov
U
nify
VdW and Electro
s
t
a
t
ic kernel enumer
a
tions in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejj
o
rdan
Address review comments
commit
|
commitdiff
|
tree
2020-04-28
ejjo
r
d
a
n
Simplify calc
_
listed signatu
r
e
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
Finali
z
e renaming of bEnerVir to computeEnergyAndVirial
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraham
S
i
mpli
f
y PME
s
tep
w
orkload management
commit
|
commitdiff
|
tree
2020-02-23
e
j
jordan
Use more forward decl
a
rations
t
o r
e
moved header depen
d
e
n
c
ies
commit
|
commitdiff
|
tree
2020-02-12
C
hrist
i
an Bl
a
u
Introduce readXvgData to r
e
ad xvg data
i
n
t
o
s
t
d::v
e
ctor
commit
|
commitdiff
|
tree
2019-12-19
ejjord
a
n
Change some domdec
d
at
a
members to RVec
o
r IVec
commit
|
commitdiff
|
tree
2019-11-15
ejjordan
Fuse two adjacent neighbo
r
search
b
ranche
s
in do_f
o
r
c
e
commit
|
commitdiff
|
tree
2019-11-08
e
j
jordan
Fix
2 brok
e
n NOL
I
N
T's from c
l
ang-format change
commit
|
commitdiff
|
tree
2019-09-19
ejjordan
Remove or update comments containi
n
g 'gro
u
p sche
m
e'
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boyd
Rem
o
ve note
abo
u
t cu
t
of
f
-scheme fr
o
m mdrun docs
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Mo
v
e keyva
l
uetree
w
riter
c
o
de
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remove tests of make_uniq
u
e
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Ir
r
gang
Cl
a
rify use
o
f
Python
venv i
n
gmxapi d
o
c
ker images
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Eric Irrgang
I
mprove d
o
cs
for gmxapi
P
ython environment preparation
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric
I
rrgang
Add a docker layer
w
i
t
h a jupyter notebook ser
v
er
.
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
M
ove non-analysis t
o
ol
s
fr
o
m gmxana to
g
m
xpreprocess
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Improve portability
o
f PME
o
n
G
P
U co
d
e
commit
|
commitdiff
|
tree
2019-01-14
David van
der Sp
o
el
MSD tes
t
s
for the
-
mol
o
ption
.
commit
|
commitdiff
|
tree
2018-11-29
Viacheslav Bolnykh
Added reference-ma
n
ual ent
r
y
f
or MiMiC
commit
|
commitdiff
|
tree
2018-11-20
M
.
Eric I
r
rgang
Bum
p
gmxap
i
ve
r
sion
n
u
m
ber for
2
02
0
develop
m
ent cycle
.
commit
|
commitdiff
|
tree
2018-11-12
Jo
e
Jor
d
an
Add coolquotes
commit
|
commitdiff
|
tree
2018-09-17
Joe Jordan
Ref
a
cto
r
pd
b
2gmx in c++ framework
commit
|
commitdiff
|
tree
2018-08-24
J
o
e
Jo
r
dan
c
h
ange some char to string
i
n gmxpre
p
r
o
cess
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irrgan
g
Add some devel
o
per
h
elp to Developer
Guide
.
commit
|
commitdiff
|
tree
2018-07-30
Joe
Jordan
remo
v
e most debug flags from
gmxpre
p
rocess
commit
|
commitdiff
|
tree