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Use const views in matrix determinant calculation
2019-07-11
K
evin Boyd
Use const views in matrix
de
t
erminant calculation
commit
|
commitdiff
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tree
2019-07-11
Kevin B
o
yd
Add t
r
ace fun
c
tiona
l
i
ty to 3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean up
g
mx solvate
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add implicit
conversion of m
d
span-containing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin
B
oyd
Chang
e
error message
whe
n
attempting to offlo
a
d to
.
.
.
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Updat
e
s to math/v
e
c
.
h
commit
|
commitdiff
|
tree
2019-07-03
Kevin Boyd
Mo
v
e
m
o
re tools
out of g
m
xana
commit
|
commitdiff
|
tree
2019-07-02
Kev
i
n
B
oyd
Add mdspan
basic e
l
ementwis
e
math
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
A
d
d functi
o
n
f
or calcula
t
ing 3x3 matrix
determinant
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Remov
e
re
f
e
r
e
n
c
e
s t
o
ecutsGROUP
commit
|
commitdiff
|
tree
2019-06-30
Kevin Boyd
Remove group scheme checks f
r
om runner
commit
|
commitdiff
|
tree
2019-06-27
Kev
i
n Boyd
Use ra
n
d
om
w
ater rem
o
val in g
m
x
s
olv
a
te
commit
|
commitdiff
|
tree
2019-02-09
K
evi
n
Boyd
Use
m
ore vector in
selection index groups structs
commit
|
commitdiff
|
tree
2019-01-21
Kevi
n
Boyd
Con
v
ert gmx_upda
t
e_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add tests
f
or gmx mindi
s
t
commit
|
commitdiff
|
tree
2019-01-18
Kevin
Boyd
M
o
v
e non-analysis tools from g
m
xa
n
a to gmxpr
e
proces
s
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix
tiny lea
k
in plea
s
ecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Pa
r
tial conve
r
sio
n
of gmx msd to std::vector
commit
|
commitdiff
|
tree
2019-01-13
Kevin
Boyd
F
i
x s
m
all leak
in
c
ons
t
r
aints
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp
check for
u
sage of "def
i
ne" fi
e
ld
i
n mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clea
n
up th
r
ead t
e
ardo
w
n
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PME lo
a
d
b
alanc
i
ng struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin
B
o
yd
Clean up ekind st
r
uct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
C
o
nvert t_
v
c
m
to
C
++, pl
u
ggi
n
g
a memory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
F
ree
t
opo
l
og
y
in non-DD
s
imulations
commit
|
commitdiff
|
tree
2018-12-31
Ke
v
in
Boyd
Only report
i
ntr
a
-sim communi
c
ation with multi
p
le r
a
nks
commit
|
commitdiff
|
tree
2018-12-31
Kevin B
o
yd
Free
m
ore
memory i
n
constraint
s
cleanup
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Ch
a
nge
t_extmass pointers t
o
s
td::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Convert gmx_stochd_t to
C
++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use
s
td::vector for
trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin
B
oyd
Make a
l
l
thread-mpi threads releas
e
cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove unu
s
ed function
declarations in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Ke
v
in Boyd
Fix s
m
a
ll leaks
i
n
do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Free global
_
stat at end
of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevi
n
Boyd
Call wallcy
c
l
e c
o
unter cleanup func
t
ion
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix l
e
ak in legacymdrunoption
s
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Fix small
leak in
f
orcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
F
i
x memory
leaks
i
n
n
s cl
e
a
nup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix
m
emo
r
y
l
eak
a
t end of do_
m
d
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing
u
tility for in
-
pl
a
ce m
o
d
i
fic
a
tion of inpu
t
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin
B
oyd
Add cons
t
ructo
r
f
o
r t_
c
orr in gmx_m
s
d
commit
|
commitdiff
|
tree
2018-09-27
Ke
v
in Bo
y
d
Re
d
u
c
e
p
reprocess
o
r
depende
n
cy in
r
esourcediv
i
sion
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boy
d
Added
basic tests for
gmx
msd
commit
|
commitdiff
|
tree
2018-09-03
Kevin Boyd
Correct info in Be
r
ends
e
n p-c
o
upling mdp
o
pti
o
n
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed bug re
p
orti
n
g initial
DLB
state
commit
|
commitdiff
|
tree
2018-08-10
Ke
v
in Boyd
Added physical validation docum
e
n
t
to the dev
manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gmx solva
t
e t
o
pology
u
pdating
commit
|
commitdiff
|
tree
2018-08-04
Kevin
B
oyd
Supp
o
rt
h
wloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Ke
v
in Boy
d
Re
p
ort
up
t
o date h
w
loc version info
r
mation
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boyd
Fixed sy
n
tax error in ma
k
e_gro
m
o
s
_rtp
.
p
y
commit
|
commitdiff
|
tree
2018-06-14
K
ev
i
n
B
o
y
d
Changed documentat
i
on on common errors
duri
n
g m
i
nimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Added to PME o
n
G
PU i
n
format
i
on in mdrun
p
e
rforma
n
c
e
commit
|
commitdiff
|
tree
2018-06-01
Kev
i
n Boyd
C
osmetic
fixes
to mdp documenta
t
i
o
n
commit
|
commitdiff
|
tree
2018-05-23
Kevi
n
Boy
d
Removed "XXX no
n
-matching ato
m
na
m
e
s
" Martini stateme
n
t
.
commit
|
commitdiff
|
tree
2018-05-22
Kevi
n
Boyd
Cosmetic doc
u
mentation ch
a
n
g
es
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
Mi
n
or fixes t
o
mdrun perfo
r
mance documentat
i
on
commit
|
commitdiff
|
tree