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Fix pre-submit build matrix and description
2019-07-11
Kevin Boyd
Use c
o
nst
views in
m
a
trix de
t
erminant cal
c
ula
t
ion
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boy
d
A
dd trace functionalit
y
to 3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevi
n
Boyd
Clean up
g
m
x solvate
commit
|
commitdiff
|
tree
2019-07-10
Ke
v
in Boyd
Add impl
i
ci
t
conve
r
sion of mdspan
-
conta
i
ning types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin B
o
yd
Change e
r
ror message
w
he
n
attempting to
o
ffload to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin B
o
y
d
U
pdates to math/vec
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Move more too
l
s
out of gmxan
a
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
A
d
d mdspan b
a
sic
e
lemen
t
wise ma
t
h
commit
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commitdiff
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tree
2019-07-02
Kev
i
n
Boyd
Add fu
n
ctio
n
fo
r
calculating 3
x
3 matrix
determina
n
t
commit
|
commitdiff
|
tree
2019-07-02
K
evi
n
Boyd
Remo
v
e
ref
e
rences to ecuts
G
ROUP
commit
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commitdiff
|
tree
2019-06-30
Kevin
B
oyd
Remove gr
o
up scheme checks from runner
commit
|
commitdiff
|
tree
2019-06-27
Kevin Boyd
Us
e
r
andom water removal in gmx solv
a
te
commit
|
commitdiff
|
tree
2019-02-09
Kevin Boyd
U
se more vector in se
l
ection
index groups stru
c
ts
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert gmx_update_t t
o
C+
+
commit
|
commitdiff
|
tree
2019-01-18
Kevi
n
Boyd
Add tests for
g
mx mindist
commit
|
commitdiff
|
tree
2019-01-18
Kev
i
n Boyd
Move non-
a
nalysis tools from gmxana
t
o
g
mxprepr
o
cess
commit
|
commitdiff
|
tree
2019-01-15
Ke
v
i
n
B
o
y
d
Fix ti
n
y
le
a
k in pleasecit
e
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
evin Boyd
Part
i
al conversi
o
n
o
f gmx msd to
s
td::v
e
ctor
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Fix small leak in constr
a
ints
commit
|
commitdiff
|
tree
2019-01-13
Kevin B
o
yd
Add grompp check for usage of "defin
e
" fiel
d
in m
d
p
commit
|
commitdiff
|
tree
2019-01-09
K
evin B
o
yd
Cle
a
n up thread teardo
w
n
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
Boyd
Cle
a
n up PME load balancin
g
struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
Clean up ekind st
r
uct
commit
|
commitdiff
|
tree
2019-01-06
Kev
i
n Boyd
Convert t
_
vcm to C+
+
,
plugging a memory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Free topology in non-DD simulatio
n
s
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Onl
y
repo
r
t intra-sim communicati
o
n with multiple ranks
commit
|
commitdiff
|
tree
2018-12-31
Kev
i
n Boyd
Fr
e
e mor
e
memory in const
r
aints
c
lea
n
up
commit
|
commitdiff
|
tree
2018-12-28
Kevin
Boyd
Ch
a
nge t_extmass poi
n
te
r
s to std::vec
t
or
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use st
d
::vector
for trotter_se
q
commit
|
commitdiff
|
tree
2018-12-27
Kevi
n
B
o
y
d
Make
a
l
l
thr
e
ad-mpi
threads release cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n Boyd
Re
m
ove u
n
u
s
e
d
function decl
a
r
a
tions
i
n update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
Boy
d
Fi
x
small le
a
k
s in
d
o
_md clean
u
p
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Fr
e
e global_stat at
e
nd of do_md
commit
|
commitdiff
|
tree
2018-12-21
K
evin
Boyd
Cal
l
wallcycle counter cleanup
fu
n
ction
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Fix leak i
n
l
e
ga
c
y
mdrunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
F
i
x small leak in
forcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
F
i
x memor
y
leaks i
n
ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin
Boyd
Fix
me
m
ory leak at end o
f
do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add
t
esti
n
g utility for in-place modification of input
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Add const
r
u
c
tor for t_
c
o
r
r
in gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce preproce
s
sor
d
ependency i
n
resourc
e
divis
i
on
.
c
p
p
commit
|
commitdiff
|
tree
2018-09-17
Kevi
n
Boyd
Add
e
d
b
asic tests for gmx ms
d
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Co
r
rect info in Be
r
endsen p
-
coupling mdp optio
n
commit
|
commitdiff
|
tree
2018-09-02
Kev
i
n Boyd
Fixed bug reporting initial D
L
B s
t
ate
commit
|
commitdiff
|
tree
2018-08-10
Kevin
B
oyd
Added
p
hysical valid
a
tion document
t
o the dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kev
i
n B
o
yd
Fix g
m
x solvate topology updating
commit
|
commitdiff
|
tree
2018-08-04
K
e
vin Boyd
Support hwlo
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boy
d
R
e
p
ort up to date hwloc version
in
f
ormat
i
on
commit
|
commitdiff
|
tree
2018-07-29
Kev
i
n Boyd
F
i
xed syntax
e
rror in mak
e
_gromos_
r
tp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Bo
y
d
Changed d
o
cumentation on c
o
mmon errors during mini
m
ization
commit
|
commitdiff
|
tree
2018-06-06
Kevi
n
Boyd
Added to PME on GPU informa
t
i
o
n in md
r
un
p
erforman
c
e
commit
|
commitdiff
|
tree
2018-06-01
Kev
i
n Boyd
Cosmetic fixe
s
to mdp do
c
umenta
t
i
o
n
commit
|
commitdiff
|
tree
2018-05-23
Kevin Boy
d
Removed "XXX non-ma
t
ching at
o
m names" Martini s
t
at
e
men
t
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Bo
y
d
Cosmet
i
c documentati
o
n changes
commit
|
commitdiff
|
tree
2018-05-22
Kev
i
n Boyd
M
inor fix
e
s to m
d
r
u
n performance do
c
umentat
i
on
commit
|
commitdiff
|
tree