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Do not validate build for external source management
2020-10-13
Paul Bauer
Do
not
v
alida
t
e build for ext
e
r
n
al source manag
e
men
t
commit
|
commitdiff
|
tree
2020-10-06
Paul Bau
e
r
GRO
M
ACS versi
o
n 2020
.
4
commit
|
commitdiff
|
tree
2020-10-01
An
d
rey A
l
e
k
seenko
Remove ensureRefer
e
nceCount from
OpenCL'
s
GpuEventSynchronizer
commit
|
commitdiff
|
tree
2020-10-01
Christian Blau
Fix t
h
e
F
E
P la
m
b
d
a
interpolatio
n
commit
|
commitdiff
|
tree
2020-10-01
Pascal
Merz
Update
modular simulator do
c
s
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
U
p
dat
e
C
I on
2
02
0
branch
commit
|
commitdiff
|
tree
2020-09-28
Joe Jord
a
n
Add nblib backend:
P
art 1
o
f
2
commit
|
commitdiff
|
tree
2020-09-28
Joe
J
ordan
A
dd initial n
b
lib public
API
commit
|
commitdiff
|
tree
2020-09-22
P
aul Bau
e
r
Ma
k
e Oneap
i
use CCac
h
e again
commit
|
commitdiff
|
tree
2020-09-10
Chri
s
tian Blau
Simp
l
ify and fix how lamb
d
a
v
alues
ar
e
s
et
commit
|
commitdiff
|
tree
2020-09-10
A
r
tem Zhmurov
Use common
d
evice con
t
ext header for
O
penCL
commit
|
commitdiff
|
tree
2020-09-10
Art
e
m Zhmurov
U
nify more functions in CUD
A
and Op
e
n
C
L implementations
.
.
.
commit
|
commitdiff
|
tree
2020-09-08
Paul Bauer
Move
densityfitting to its own d
i
rectory
commit
|
commitdiff
|
tree
2020-09-07
Artem Zhmurov
Remove in-
b
ody comment from ini
t
_f
o
rc
e
rec
(
.
.
.
)
f
u
n
c
t
ion
commit
|
commitdiff
|
tree
2020-08-25
M
a
g
nus Lundborg
Avoid
log(0
)
if pro
b
ability i
s
t
oo low
commit
|
commitdiff
|
tree
2020-08-24
Artem Zhmurov
Mo
v
e GPU devices mana
g
ement into
har
d
war
e
sub
f
older
commit
|
commitdiff
|
tree
2020-08-21
M
.
Er
i
c
Irrgang
Rem
o
ve conditio
n
al for CMake < 3
.
12
.
commit
|
commitdiff
|
tree
2020-08-10
Christian Blau
M
o
ve density fitting
c
h
eckpoi
n
ting in
t
o state
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrg
a
n
g
P
rev
e
nt faile
d
commandline_opera
t
ion from publishin
g
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irr
g
ang
Mino
r
a
d
ditions to
g
m
xa
p
i install
.
r
st
commit
|
commitdiff
|
tree
2020-08-03
M
.
E
r
i
c Irrgang
U
se importl
i
b
_resources
i
n P
y
thon 3
.
6 images
.
commit
|
commitdiff
|
tree
2020-07-03
Joe Jord
a
n
U
se
vector i
n
atom
s
2
m
d instead of p
o
inter
commit
|
commitdiff
|
tree
2020-07-02
Christia
n
Bl
a
u
Coo
r
dinate tr
a
n
s
formation
on
single RVecs
commit
|
commitdiff
|
tree
2020-07-01
M
.
Eric
Irr
g
a
ng
Cl
e
an up simulatorbuilder
.
h
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Implement SimulatorBu
i
lder
.
ad
d
(
)
f
or
Bo
x
Def
o
rmationHandle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use TopologyData
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
r
gang
Use
I
on
S
wappin
g
par
a
met
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use CenterOfMass
P
ulli
n
g
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
Us
e
ReplicaE
x
change m
e
mber inst
e
ad of
b
uil
d
(
)
argu
m
ent
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Use
S
imulatorModules
parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
ric Ir
r
gang
U
s
e
Inter
a
ctiveMD S
i
mulatorBuild
e
r para
m
eter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Use LegacyIn
p
ut
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c
I
rrgang
Use
C
o
ns
t
raintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Move
Profil
i
ng
parameter out o
f
simulatorbuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irr
g
ang
Use S
i
mulatorEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Im
p
lement
r
emainin
g
SimulatorBuilde
r
.
add() metho
d
s
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
In
t
erfa
c
e
for remaining S
i
mulatorBuilder
.
a
dd() methods
.
commit
|
commitdiff
|
tree
2020-06-26
ej
j
o
rdan
Comp
l
etely encapsu
l
a
t
e me
m
bed l
o
gic in Me
m
bedHolder
commit
|
commitdiff
|
tree
2020-06-26
A
r
tem Zhmurov
Make holder for
s
im
u
lation
configuration
commit
|
commitdiff
|
tree
2020-06-26
Prashanth
Kanduri
U
s
e SimulatorS
t
ateData
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
A
dd MembedH
o
lder
f
or Simulato
r
B
u
ilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
S
i
mula
t
o
r
Builder
.
add(
)
for StopHa
n
dler
B
uilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
I
m
plement Sim
u
latorBuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-23
Jo
e
J
o
r
d
a
n
Rem
o
ve some hea
d
ers
from install targets
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Un
i
fy VdW and Electrostatic kernel enumerations in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejj
o
rdan
Address review comments
commit
|
commitdiff
|
tree
2020-04-28
ejjordan
Si
m
plify c
a
l
c
_listed sign
a
ture
commit
|
commitdiff
|
tree
2020-03-05
Ar
t
e
m Zhmurov
Finalize ren
a
ming
of bEnerVi
r
t
o
co
m
put
e
EnergyAndVirial
commit
|
commitdiff
|
tree
2020-03-05
Mark A
b
raham
S
implify PME
s
tep worklo
a
d mana
g
ement
commit
|
commitdiff
|
tree
2020-02-23
ejjordan
Use more forward decl
a
rations to r
e
moved he
a
d
e
r
depen
d
e
n
c
i
es
commit
|
commitdiff
|
tree
2020-02-12
Christ
i
an Blau
Introd
u
ce r
e
a
dXvgData to
r
e
a
d xvg
dat
a
into std:
:
vector
commit
|
commitdiff
|
tree
2019-12-19
ejjordan
Change some
d
omdec data
memb
e
rs to
RVec or IVec
commit
|
commitdiff
|
tree
2019-11-15
ej
j
ordan
Fuse two adjacent nei
g
hbor search branches in do_force
commit
|
commitdiff
|
tree
2019-11-08
ejjorda
n
Fix 2 broken NOLINT's from cla
n
g-format change
commit
|
commitdiff
|
tree
2019-09-19
e
jjord
a
n
R
e
move or update commen
t
s
containing
'
group scheme'
commit
|
commitdiff
|
tree
2019-09-19
Kev
i
n Boyd
Remove note about cutoff-scheme fr
o
m mdrun
d
ocs
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abrah
a
m
M
o
v
e
k
eyva
l
u
e
treewrit
e
r cod
e
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remo
v
e t
e
sts
o
f make_uniqu
e
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Clarify
u
se
o
f
P
ython
v
env i
n
gmxapi
d
ocke
r
i
m
ages
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
Eric I
r
rgang
Improv
e
docs f
o
r gmxa
p
i Python environm
e
nt prepar
a
ti
o
n
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric Irrg
a
n
g
Add a docker layer with a
j
u
p
y
t
er
note
b
o
ok server
.
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Move non-analysis
t
ools
from
g
m
xa
n
a to gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Imp
r
ove portabilit
y
of
PME on GPU
c
ode
commit
|
commitdiff
|
tree
2019-01-14
Dav
i
d van de
r
Spo
e
l
MSD tests f
o
r the -mol option
.
commit
|
commitdiff
|
tree
2018-11-29
Via
c
heslav Boln
y
kh
Added re
f
erence-m
a
nua
l
entry fo
r
MiMiC
commit
|
commitdiff
|
tree
2018-11-20
M
.
E
r
ic
I
r
rgang
Bump gmx
a
pi vers
i
on number for 2020
development cyc
l
e
.
commit
|
commitdiff
|
tree
2018-11-12
Joe J
o
rd
a
n
A
d
d
co
o
lquote
s
commit
|
commitdiff
|
tree
2018-09-17
Joe Jorda
n
Refact
o
r pd
b
2g
m
x i
n
c
+
+ fra
m
ework
commit
|
commitdiff
|
tree
2018-08-24
Joe Jordan
change som
e
char
to string in gmxpreprocess
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irr
g
ang
Add some develop
e
r h
e
lp to Devel
o
per Guide
.
commit
|
commitdiff
|
tree
2018-07-30
Joe Jordan
remove most debug flags
f
rom gmxpreproc
e
ss
commit
|
commitdiff
|
tree