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Fix build matrices
2019-07-25
Kevin Boyd
A
dd
transpose o
p
eration
to Matrix3x3
commit
|
commitdiff
|
tree
2019-07-23
Ke
v
in Boy
d
Mo
d
ernize s
y
ntax of
enable_if
a
nd tra
i
ts to use _
t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin
Boy
d
Use const views in mat
r
ix determinant calculation
commit
|
commitdiff
|
tree
2019-07-11
K
ev
i
n Bo
y
d
Add trace fu
n
ctionality to 3x3 matric
e
s
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean u
p
g
m
x solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin B
o
yd
Add impli
c
it co
n
version o
f
mdspan-containing t
y
pes
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
C
hange er
r
or m
e
ssa
g
e when attempting to offl
o
ad to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
K
e
v
in Bo
y
d
Updates to math/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin
B
oyd
Move mor
e
tools out of gm
x
ana
commit
|
commitdiff
|
tree
2019-07-02
Kev
i
n B
o
yd
Add mds
p
an basic ele
m
e
n
twise math
commit
|
commitdiff
|
tree
2019-07-02
Kev
i
n B
o
yd
Add funct
i
on for c
a
lculat
i
n
g
3
x3
matrix determinant
commit
|
commitdiff
|
tree
2019-07-02
Ke
v
in
B
oyd
Remove
references to ec
u
ts
G
ROUP
commit
|
commitdiff
|
tree
2019-06-30
Kev
i
n Boyd
Remove group scheme che
c
ks
f
rom runner
commit
|
commitdiff
|
tree
2019-06-27
K
evin
B
oyd
Use ran
d
om water
removal in
gmx
s
olvate
commit
|
commitdiff
|
tree
2019-02-09
K
evin B
o
yd
Use more vec
t
or
i
n selecti
o
n ind
e
x g
r
oups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Conve
r
t gmx_update
_
t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add
tes
t
s for
g
mx
m
i
ndist
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Move non-analysis tools from
gmxana t
o
gmxprepro
c
es
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
ix tiny leak
in p
l
e
a
secite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Partial conversion
o
f
g
mx msd to
s
td
:
:ve
c
tor
commit
|
commitdiff
|
tree
2019-01-13
K
e
vin
Bo
y
d
Fix
s
mall leak in constraints
commit
|
commitdiff
|
tree
2019-01-13
Ke
v
in Boyd
Add grompp
check for usage of "define" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin
B
oy
d
Clean
u
p thread
t
eardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean
up PME
l
o
ad balancin
g
struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
C
lean up
ekind st
r
uct
commit
|
commitdiff
|
tree
2019-01-06
Kevin
Boyd
Conve
r
t t_vc
m
to C
+
+
,
plugging a
m
emory leak
commit
|
commitdiff
|
tree
2019-01-02
K
e
vin Boy
d
Free topology in non-DD simulations
commit
|
commitdiff
|
tree
2018-12-31
Ke
v
i
n
B
o
yd
Only report i
n
tra
-
s
im communica
t
ion
w
ith mu
l
ti
p
l
e
ranks
commit
|
commitdiff
|
tree
2018-12-31
K
e
v
in
Boyd
F
r
ee more memory i
n
c
on
s
traints cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
C
h
ange t
_
extmass poi
n
t
e
rs to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin B
o
yd
Con
v
ert
g
mx_stoch
d
_t
to C+
+
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std::v
e
ctor for trotter
_
seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oyd
Make all
t
hread-mpi thre
a
ds re
l
ease c
r
structur
e
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n B
o
yd
Remove u
n
used function
d
eclaration
s
in
u
p
d
a
t
e
.
h
commit
|
commitdiff
|
tree
2018-12-26
K
evi
n
B
o
yd
F
i
x small leaks in do
_
m
d
clean
u
p
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Free global
_
s
t
at at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Call wallcycle cou
n
ter cle
a
nup function
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Fix leak in
l
egacymdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Fix sma
l
l leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin B
o
yd
Fix memory lea
k
s in ns
c
le
a
n
up
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
F
i
x memory leak
at end of do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing
u
tili
t
y fo
r
in-
p
l
a
ce mod
i
fication of inpu
t
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add co
n
struct
o
r for t_corr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
R
educe preproce
s
sor dependency in
r
esourcedi
v
ision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Ke
v
in Boyd
Add
e
d basic te
s
t
s for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
K
e
v
in
B
o
y
d
Correct
info
i
n
Ber
e
ndsen p-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-02
K
evin Boyd
Fi
x
ed bu
g
reporting
i
nitial DLB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin
Boyd
Added
phys
i
c
al
v
a
l
idation document to the de
v
manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevi
n
Boyd
Fix g
m
x sol
v
ate topology updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
S
u
p
port hwloc
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevi
n
Boyd
R
eport up to
date hwloc v
e
rsion informat
i
o
n
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed syntax
error in
make_gr
o
mos_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
Kev
i
n Boyd
Changed d
o
cumen
t
ation
o
n common
errors d
u
ri
n
g minimi
z
ation
commit
|
commitdiff
|
tree
2018-06-06
Ke
v
in Boyd
Ad
d
ed to P
M
E on GPU
informatio
n
in m
d
run perfo
r
mance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Cosmetic
fixes to mdp docu
m
entation
commit
|
commitdiff
|
tree
2018-05-23
Kev
i
n
Boy
d
Removed "XXX
no
n
-m
a
tch
i
ng atom names"
M
a
r
tini statement
.
commit
|
commitdiff
|
tree
2018-05-22
K
evin
B
oyd
C
osme
t
ic documentatio
n
changes
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Bo
y
d
Mi
n
or fixes to mdrun performanc
e
documenta
t
ion
commit
|
commitdiff
|
tree