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Fix pairlist bug
2019-07-25
K
evin Boy
d
Add transpos
e
op
e
ration to
M
atrix3x3
commit
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commitdiff
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tree
2019-07-23
Kevin Boyd
Mo
d
erni
z
e syntax of
enable_if and tr
a
its to u
s
e _
t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
yd
U
se const views
in matrix
d
et
e
rminant calcu
l
at
i
on
commit
|
commitdiff
|
tree
2019-07-11
Kevin
B
o
yd
Ad
d
tr
a
ce
f
unctionality to 3x3
m
a
trices
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
C
lean up gmx so
l
vate
commit
|
commitdiff
|
tree
2019-07-10
K
evin Boy
d
Ad
d
implicit
conv
e
rsion of mdspan-con
t
a
ining types
.
.
.
commit
|
commitdiff
|
tree
2019-07-05
Kevin
Boyd
Change
err
o
r mess
a
ge whe
n
attempt
i
ng to offload to
.
.
.
commit
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commitdiff
|
tree
2019-07-03
Kevin
Boyd
Updates to
m
ath/vec
.
h
commit
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commitdiff
|
tree
2019-07-03
Kevi
n
Boyd
Move more tools
out
o
f g
m
xana
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
o
yd
Add
m
dspan basic elementwise m
a
th
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add function for calculating 3x3 m
a
trix dete
r
minant
commit
|
commitdiff
|
tree
2019-07-02
K
e
vin Boyd
R
e
move re
f
e
r
ences to ecutsGR
O
UP
commit
|
commitdiff
|
tree
2019-06-30
Kevin B
o
yd
Remove group sch
e
me c
h
ecks fr
o
m runner
commit
|
commitdiff
|
tree
2019-06-27
K
evin
Boyd
Us
e
r
a
ndom water removal i
n
gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
Kev
i
n Boyd
Use more vector in selecti
o
n
index groups str
u
cts
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Co
n
vert gmx_update_t to
C++
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boy
d
Ad
d
test
s
for
g
m
x
min
d
i
s
t
commit
|
commitdiff
|
tree
2019-01-18
K
e
vin Boyd
Move non-
a
nalysi
s
tools f
r
om gmxa
n
a
to g
m
xprep
r
ocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix
t
iny leak in pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
K
evin Boyd
Partial conversio
n
of gmx msd to std:
:
vector
commit
|
commitdiff
|
tree
2019-01-13
Kevi
n
Boyd
Fix small leak i
n
constraints
commit
|
commitdiff
|
tree
2019-01-13
K
evin B
o
yd
Add g
r
ompp chec
k
fo
r
us
a
ge of "def
i
ne" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Ke
v
in Boyd
C
lean
u
p
thread te
a
rdown
commit
|
commitdiff
|
tree
2019-01-09
Kevin
B
o
yd
C
l
ean up
P
ME load balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boy
d
Clean up
e
k
i
nd
struct
commit
|
commitdiff
|
tree
2019-01-06
Kevin Boyd
Convert t_vcm
to C++, plugging a memo
r
y
leak
commit
|
commitdiff
|
tree
2019-01-02
Kevi
n
Boyd
Free top
o
logy in
non-DD
simu
l
ations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Only report intra
-
sim communic
a
ti
o
n wi
t
h
m
u
ltiple ran
k
s
commit
|
commitdiff
|
tree
2018-12-31
K
e
vin Boyd
Free more m
e
mory in co
n
s
t
raints cl
e
a
n
up
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Chang
e
t
_
extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin
B
oyd
Convert gmx_
s
tochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n
Boyd
U
se st
d
::vector for
t
rotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin B
o
yd
Ma
k
e
a
l
l
thread-mpi threa
d
s rele
a
se cr structure
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remo
v
e unused f
u
nction
decla
r
a
t
ions in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Ke
v
in
B
oy
d
F
i
x
s
mall leak
s
in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
F
ree
g
lobal_
s
tat at end of do_md
commit
|
commitdiff
|
tree
2018-12-21
Kev
i
n Boyd
Call wal
l
cycle c
o
unter cle
a
nup fun
c
tion
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oyd
Fix leak in legacymdrunopt
i
ons
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boyd
Fix
s
mall leak in forc
e
rec
commit
|
commitdiff
|
tree
2018-12-17
K
e
vin
B
oyd
Fi
x
memory lea
k
s in ns clea
n
up
commit
|
commitdiff
|
tree
2018-12-17
Kev
i
n
B
oyd
F
i
x
memory leak at end of
do_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing utility for in-place
m
o
dification
of i
n
put
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
K
e
vin Boy
d
Add
constru
c
tor for t_corr
i
n gmx
_
m
s
d
commit
|
commitdiff
|
tree
2018-09-27
Kevin
B
oyd
Redu
c
e
p
reprocessor
dep
e
n
dency
i
n
resourcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kev
i
n Boyd
A
dde
d
basic test
s
for gmx
m
sd
commit
|
commitdiff
|
tree
2018-09-03
Kev
i
n Boyd
Co
r
r
ect in
f
o
i
n Berendsen p-co
u
plin
g
mdp
o
ption
commit
|
commitdiff
|
tree
2018-09-02
Ke
v
i
n
Boyd
Fixed
bug re
p
orting initial DLB state
commit
|
commitdiff
|
tree
2018-08-10
K
e
vin Boyd
Added p
h
ysical
v
alidation document to t
h
e dev ma
n
ual
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gm
x
solvate
t
opology updating
commit
|
commitdiff
|
tree
2018-08-04
Ke
v
in Boyd
S
u
p
po
r
t
hwl
o
c
2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin Boyd
Repor
t
up to date hwloc ve
r
s
i
on informatio
n
commit
|
commitdiff
|
tree
2018-07-29
K
e
vin Boyd
F
i
xed synta
x
er
r
or
in
make_gromos_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Ke
v
in Boyd
Changed documentation on common err
o
r
s
dur
i
ng minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Bo
y
d
Added to PME
o
n
G
PU informa
t
ion in mdrun performance
commit
|
commitdiff
|
tree
2018-06-01
Kevin
Boy
d
Cosmetic fix
e
s to mdp
d
ocumentation
commit
|
commitdiff
|
tree
2018-05-23
Kevi
n
Boyd
R
emoved "XXX non-matchi
n
g atom names" Martini
statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
C
osme
t
ic docume
n
tation changes
commit
|
commitdiff
|
tree
2018-05-22
K
e
v
i
n Boyd
Minor fixes to
mdrun performance docum
e
ntat
i
on
commit
|
commitdiff
|
tree