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More documentation for key-value trees
2017-02-28
Tee
m
u Murtola
M
ore docum
e
ntat
i
on
f
or
key-v
a
lue trees
commit
|
commitdiff
|
tree
2017-02-09
Aleks
e
i Iupinov
Add initiali
z
ation
t
o
d
v
d
lamb
d
a in
b
onded forc
e
s
tests
commit
|
commitdiff
|
tree
2017-02-02
M
ark Ab
r
aham
Clarif
y
u
se o
f
ta
u
-p and p
c
o
u
pltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abraham
Don't
print invalid performan
c
e data
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
Fix misleadin
g
paralleli
z
ation docs
f
or gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Ale
k
sei Iupino
v
M
ove hardco
d
ed PM
E
grid indexing con
s
tants in
t
o head
e
r
commit
|
commitdiff
|
tree
2016-11-18
David van der Spo
e
l
Added firs
t
te
s
ts of bonded force functions
.
commit
|
commitdiff
|
tree
2016-11-16
M
ark Abraham
Enhanced Ar
r
ay
R
e
f
commit
|
commitdiff
|
tree
2016-11-16
Mark
A
b
rah
a
m
Created pa
d
d
e
dvector
.
h
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murto
l
a
Ele
c
tric field mdp parsing using
o
p
tions
commit
|
commitdiff
|
tree
2016-10-24
Teemu Mu
r
t
o
l
a
S
u
pport for default values
from Op
t
ion
s
to KeyVa
l
ueTr
e
e
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
App
l
y
Berends
e
n P-co
u
ple at nstpcouple ste
p
s
commit
|
commitdiff
|
tree
2016-10-14
Teemu
M
urtola
Use gmx_mtop_t in
selections, part 3
commit
|
commitdiff
|
tree
2016-10-13
T
ee
m
u Murtola
Getter for mappe
d
paths
f
r
om KeyValueTre
e
Transform
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Ad
d
re
a
dConfAndTopology
commit
|
commitdiff
|
tree
2016-10-03
Philip Loche
EW3DC for non-neutral system
s
commit
|
commitdiff
|
tree
2016-09-29
B
erk He
s
s
Use s
t
d::vector in t_
s
tate
commit
|
commitdiff
|
tree
2016-09-29
Berk
H
ess
Add
f
l
ags for option
a
l
t_atom
s
ent
r
i
e
s
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
Remove stat
e
duplication in serial r
u
n
s
commit
|
commitdiff
|
tree
2016-09-20
David
van der Sp
o
e
l
Made correla
t
io
n
functi
o
n ro
u
tine us
e
s
t
d
::vecto
r
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Mad
e
di
s
tance re
s
tr
a
i
n
ts w
o
rk w
i
th
threads an
d
DD
commit
|
commitdiff
|
tree
2016-09-15
Aleks
e
i
I
upi
n
ov
Move the
P
ME Ew
a
ld
coe
f
f
i
cients t
o
t
h
e PME structur
e
commit
|
commitdiff
|
tree
2016-09-13
R
ola
n
d Schulz
Tidy
:
moder
n
i
ze-u
s
e-empla
c
e
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change
ED and s
w
apsta
t
e t
o
pointers in t_state
commit
|
commitdiff
|
tree
2016-09-11
V
e
dran Miletić
Print
O
penCL error strin
g
inste
a
d of
error code
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remo
v
e
continuation
fr
o
m co
n
ver
t
_
tpr
commit
|
commitdiff
|
tree
2016-09-10
Ale
k
sei Iupino
v
Fix PM
E
data de
s
t
ructor not bei
n
g c
a
lled
commit
|
commitdiff
|
tree
2016-09-05
David van d
e
r Spoel
Merge "Merge b
r
anch
rele
a
se
-
201
6
"
commit
|
commitdiff
|
tree
2016-08-27
Sz
i
lárd Páll
Make ASAN/TSAN
/
MS
A
N build types easier to discover
commit
|
commitdiff
|
tree
2016-08-27
Mark A
b
r
a
ham
Stop using gmx_fatal in grompp
commit
|
commitdiff
|
tree
2016-08-27
Teemu
Murtola
Support Ke
y
ValueTree o
b
ject
s
in refdata
commit
|
commitdiff
|
tree
2016-08-27
Be
r
k Hes
s
Reduce rounding errors in S
E
T
T
LE
commit
|
commitdiff
|
tree
2016-08-27
Roland
Schulz
Fix
b
u
ild with GM
X
_US
E
_TNG=
o
f
f
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Merge "Merge branc
h
release-5-1 i
n
to release-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
V
edr
a
n
Mile
t
ić
Print
working
d
ir
before
command line
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge "Merge branch
r
ele
a
se-5-1 into
r
elease-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd
P
á
ll
User guide c
l
ari
f
icati
o
ns
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax pull PBC
c
h
e
ck
commit
|
commitdiff
|
tree
2016-07-03
Be
r
k Hess
Add
g
rompp chec
k
for pull g
r
o
u
p
commit
|
commitdiff
|
tree
2016-06-26
B
e
rk He
s
s
Fix vsite bug with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk
Hess
Fix bu
g
wit
h
fbposres+MP
I
+OpenMP
commit
|
commitdiff
|
tree
2016-05-30
B
e
rk Hess
A
d
d
g
r
o
m
p
p check f
o
r un
b
ound a
t
oms
commit
|
commitdiff
|
tree
2016-05-08
Mark Ab
r
a
h
am
Fix constants,
u
nits and c
o
nversio
n
factors
commit
|
commitdiff
|
tree
2015-12-09
Te
e
m
u
Mur
t
ola
Split
t
x
t
d
ump
.
*, par
t
1
commit
|
commitdiff
|
tree
2015-12-05
Magnus L
u
n
d
borg
Write f
o
rces
a
n
d velocities
t
o comp
r
ess
e
d TNG
.
commit
|
commitdiff
|
tree
2015-11-22
David van der
S
p
o
el
Cleanups in legacyhe
a
d
er/types/c
o
mmrec
.
h
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraha
m
Split w
a
l
lcycle i
n
terface
commit
|
commitdiff
|
tree
2015-11-14
Berk H
e
ss
Optimized the bonded thread
force
r
eduction
commit
|
commitdiff
|
tree
2015-11-12
D
avid van der Spoel
Move
d
co
p
yri
t
e
.
*
to fileio f
r
om g
m
xlib and legacyheade
r
s
.
commit
|
commitdiff
|
tree
2015-10-18
D
avid van der
S
p
oel
Move
d
p
bc/c
u
t-of
f
relate
d
utilities from type
d
efs t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
B
er
k
Hess
Fixed nb
n
x
n
_4xN performan
c
e reg
r
ession
commit
|
commitdiff
|
tree
2015-10-07
B
erk Hess
F
i
x bug
s
w
i
t
h intermol intera
c
tion
s
and
DD
commit
|
commitdiff
|
tree
2015-10-02
D
av
i
d
van der Spo
e
l
Removed
simple
.
h from
n
b_kernel_
a
v
x
_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu Mu
r
tola
Enable time unit and selec
t
ions in
IComman
d
LineO
p
tion
s
Mod
u
le
commit
|
commitdiff
|
tree
2015-09-29
Mark Abra
h
am
Clean
u
p
of table
s
code
commit
|
commitdiff
|
tree
2015-09-29
Mar
k
Abra
h
am
Move tables
.
c to
n
e
w
m
odule and C++
commit
|
commitdiff
|
tree
2015-09-22
David van der
Sp
o
el
R
e
moved four includ
e
s from
l
e
gacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-07-29
Erik Lindahl
Update naming standards t
o
a
void
h
un
g
a
r
i
a
n notation
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Mark
A
braham
More quotes
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindah
l
More q
u
otes
commit
|
commitdiff
|
tree
2014-09-19
T
e
emu Murtola
Add supp
o
rt for cumulative hi
s
tograms
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
Made she
l
ls work with the Verlet scheme
commit
|
commitdiff
|
tree
2014-06-12
Berk Hess
Made
gmxch
e
c
k
-rmsd work aga
i
n w
i
th
f
o
r
ce
s
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Make
sure g
e
nrestr u
s
es the
d
i
sre_up2
para
m
eter
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Remov
e
d und
o
cume
n
ted
-
m
a
p and
-mdata optio
n
s from g_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Always writ
e
outp
u
t f
r
om genion
commit
|
commitdiff
|
tree
2014-06-11
Berk Hess
Made repl_ex
time step
m
or
e
readable
commit
|
commitdiff
|
tree
2014-06-07
Teem
u
M
u
rt
o
la
Improve (Sel
e
ction|File
N
ame)O
p
t
i
onManager handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Replace all
comma
n
d line parsi
n
g with Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
M
o
ve
r
esiduet
y
pe handli
n
g t
o
its own file
.
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murt
o
l
a
Remove sup
p
ort
fo
r
"o
l
d" index file
f
o
r
mat
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fi
x
in the TNG library t
o
improve readi
n
g
.
commit
|
commitdiff
|
tree
2014-05-18
T
e
e
mu Murtola
Mov
e
3dview
.
*
to pr
o
grams/view/
commit
|
commitdiff
|
tree
2014-03-17
Tee
m
u Murt
o
la
Update
m
a
nual analysis section
commit
|
commitdiff
|
tree
2014-02-21
Nina Fischer
Added new amb
e
r99sb-ildn-bs
c
0
f
or
c
e field
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abraham
Clea
n
up aft
e
r gmxcpp
commit
|
commitdiff
|
tree