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Modernize syntax of enable_if and traits to use _t helpers
2019-07-23
Kevin Bo
y
d
Moder
n
ize
s
y
ntax
of enable_if and tr
a
its to use _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Use cons
t
views i
n
matrix de
t
erminant calculat
i
on
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Bo
y
d
A
d
d trace f
u
nctionali
t
y t
o
3
x
3
m
atrices
commit
|
commitdiff
|
tree
2019-07-11
K
evin Boyd
Clean up gmx solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin
B
oyd
Add
im
p
l
icit conversio
n
o
f
mdspan
-
containing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin Boyd
Ch
a
n
g
e
error message wh
e
n attemp
t
ing to offload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boy
d
Update
s
t
o
ma
t
h
/
vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Ke
v
i
n
B
oyd
Move more tools out of gmxana
commit
|
commitdiff
|
tree
2019-07-02
Kev
i
n Boyd
Add m
d
s
p
an basi
c
elementwise
math
commit
|
commitdiff
|
tree
2019-07-02
Kevin
Boyd
A
d
d
fun
c
t
i
on for cal
c
ulating 3x3 m
a
trix determi
n
ant
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boy
d
Remove ref
e
ren
c
es to
e
c
u
tsGROUP
commit
|
commitdiff
|
tree
2019-06-30
K
ev
i
n B
o
y
d
Remov
e
grou
p
s
cheme checks from r
u
nner
commit
|
commitdiff
|
tree
2019-06-27
Ke
v
in Boyd
Use random water r
e
moval in gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kevin Boyd
U
se more
vect
o
r
in selecti
o
n i
n
de
x
gr
o
ups st
r
ucts
commit
|
commitdiff
|
tree
2019-01-21
K
evin
Boyd
Convert g
m
x_update_
t
to C++
commit
|
commitdiff
|
tree
2019-01-18
K
evin
Boyd
Add tests fo
r
gmx mi
n
d
i
st
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Move non-analysis tools
f
rom
g
m
x
ana to gmxprepro
c
ess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
i
x tiny
leak
in pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin
B
oyd
Part
i
al
c
onversion
o
f gmx
msd to std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Fix
s
mal
l
lea
k
in cons
t
raints
commit
|
commitdiff
|
tree
2019-01-13
Kevin
B
o
y
d
A
dd grompp c
h
e
c
k fo
r
usage
of "de
f
ine" field
in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up thread teardown
commit
|
commitdiff
|
tree
2019-01-09
Kevin Bo
y
d
Clean up PME load balanc
i
ng stru
c
t
commit
|
commitdiff
|
tree
2019-01-07
Kev
i
n
B
oyd
Clean up
ekind
struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin
Bo
y
d
Convert t_vcm
t
o C++, plugging a me
m
ory leak
commit
|
commitdiff
|
tree
2019-01-02
Kev
i
n
Boyd
F
ree to
p
ol
o
g
y in non-DD s
i
mulati
o
ns
commit
|
commitdiff
|
tree
2018-12-31
Ke
v
in
Boyd
Onl
y
re
p
ort intra-sim comm
u
nication wi
t
h
multiple r
a
nks
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Free more memory in co
n
st
r
aint
s
c
l
e
a
nu
p
commit
|
commitdiff
|
tree
2018-12-28
K
ev
i
n Boy
d
Change t_extmass poi
n
ters to std
:
:vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert
g
mx_stoc
h
d
_t to C
+
+
commit
|
commitdiff
|
tree
2018-12-27
K
evin
B
oyd
Use
s
td:
:
v
ecto
r
for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
K
evin Boyd
Make all thr
e
ad-mp
i
th
r
eads release cr s
t
ructure
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n
B
oyd
Remove unus
e
d functi
o
n de
c
l
arations in
u
pdate
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small leaks in d
o
_
m
d cleanup
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Free global_
s
tat a
t
end
o
f do_m
d
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Call wallcycle counter
cleanup f
u
nction
commit
|
commitdiff
|
tree
2018-12-21
K
e
vin Boyd
Fix
l
eak i
n
legacym
d
runoptio
n
s
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
i
x
s
m
all leak in forcerec
commit
|
commitdiff
|
tree
2018-12-17
K
evin Boyd
Fix memory leaks in ns cl
e
anup
commit
|
commitdiff
|
tree
2018-12-17
Kev
i
n Boyd
Fix m
e
mor
y
leak at
e
nd of do_m
d
commit
|
commitdiff
|
tree
2018-11-11
Kev
i
n
Boyd
Add
t
e
s
ting utility for in-place modi
f
i
c
ation o
f
input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin Boyd
Add constructor f
o
r t_
c
o
rr in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Re
d
u
ce pre
p
rocesso
r
depe
n
dency in reso
u
rcediv
i
sion
.
c
pp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added basic tests
for gm
x
ms
d
commit
|
commitdiff
|
tree
2018-09-03
K
e
vi
n
Boyd
Correct info in
B
eren
d
sen p-coupling mdp op
t
ion
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fix
e
d
b
ug reporting initi
a
l DLB state
commit
|
commitdiff
|
tree
2018-08-10
K
e
vin Boyd
Added
p
hysical validation document to the
dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boy
d
F
i
x
gmx
solvat
e
topology updati
n
g
commit
|
commitdiff
|
tree
2018-08-04
Kevi
n
Boy
d
Support
h
w
loc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
R
e
port up to date hwloc version information
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed synta
x
erro
r
in make_gromos_r
t
p
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
Changed documentation on
co
m
mon error
s
duri
n
g
m
i
nimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
A
d
ded to PME on
G
PU in
f
or
m
a
tion in m
d
run performance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Bo
y
d
Cosmetic fixes to mdp doc
u
mentation
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boyd
Remo
v
ed "XXX non-matc
h
ing atom names" Mart
i
n
i st
a
tement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Cosmetic docu
m
entation changes
commit
|
commitdiff
|
tree
2018-05-22
K
e
vi
n
Boyd
Minor fixes to md
r
un performance
documenta
t
ion
commit
|
commitdiff
|
tree