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Make PBC type enumeration into PbcType enum class
2019-09-19
K
e
v
in Bo
y
d
Remove note about cutof
f
-s
c
hem
e
from mdrun docs
commit
|
commitdiff
|
tree
2019-09-16
K
evin Boyd
Remove gr
o
up sche
m
e fr
o
m deprecated release
n
o
tes
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
Add tra
n
spose operati
o
n
t
o Matrix3x3
commit
|
commitdiff
|
tree
2019-07-23
Kevin
B
oyd
M
o
derniz
e
syntax of
enab
l
e_
i
f and tr
a
its to
u
se _t
.
.
.
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Use const
v
iews in mat
r
i
x
determinant
c
alcul
a
tion
commit
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commitdiff
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tree
2019-07-11
Ke
v
i
n
Bo
y
d
Add trace functi
o
nality to 3x3 matrices
commit
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commitdiff
|
tree
2019-07-11
Kev
i
n
Boyd
C
l
ean up gmx solvate
commit
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commitdiff
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tree
2019-07-10
Kevin Boyd
A
d
d implicit
c
onversion of mdspan-containing
t
yp
e
s
.
.
.
commit
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commitdiff
|
tree
2019-07-05
K
e
vin Boyd
Cha
n
ge e
r
ror message wh
e
n attempti
n
g to offload to
.
.
.
commit
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commitdiff
|
tree
2019-07-03
Kevin
B
o
y
d
Updates to math
/
v
ec
.
h
commit
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commitdiff
|
tree
2019-07-03
Kevin Boyd
Move more tools
out of gmxana
commit
|
commitdiff
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tree
2019-07-02
Kevin B
o
yd
A
dd mdsp
a
n basic eleme
n
twise math
commit
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commitdiff
|
tree
2019-07-02
K
e
vin Boyd
A
d
d fun
c
tion for
c
alcul
a
ting 3x3
m
atrix d
e
terminan
t
commit
|
commitdiff
|
tree
2019-07-02
Kevin
B
oyd
Remove references to e
c
u
t
sGROUP
commit
|
commitdiff
|
tree
2019-06-30
K
e
vin Boyd
R
emove group scheme c
h
ecks from runne
r
commit
|
commitdiff
|
tree
2019-06-27
Kevin
B
oy
d
Use
r
andom water remov
a
l in
gmx solvate
commit
|
commitdiff
|
tree
2019-02-09
K
e
v
in Boyd
U
s
e more
v
ect
o
r
in selection ind
e
x grou
p
s structs
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Conv
e
rt
g
mx_u
p
date_t
t
o
C
++
commit
|
commitdiff
|
tree
2019-01-18
Kevin
Boyd
Add tests
f
or gm
x
m
i
ndist
commit
|
commitdiff
|
tree
2019-01-18
Kev
i
n Boyd
Move n
o
n
-analysis tools
fr
o
m gmxana
t
o g
m
xpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kev
i
n B
o
yd
F
ix ti
n
y
l
e
a
k
i
n pleasecite
.
c
pp
commit
|
commitdiff
|
tree
2019-01-14
Ke
v
i
n
Boyd
Parti
a
l convers
i
on of gmx msd to
s
t
d::vect
o
r
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Fix
s
mall leak
i
n constrai
n
ts
commit
|
commitdiff
|
tree
2019-01-13
K
e
vin Bo
y
d
Add grompp check for
usage
of "
d
e
fine" field in mdp
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up threa
d
tear
d
own
commit
|
commitdiff
|
tree
2019-01-09
Kevi
n
Boyd
Clean up PME
l
oad bal
a
ncin
g
str
u
ct
commit
|
commitdiff
|
tree
2019-01-07
Ke
v
in Boyd
Cl
e
an
u
p
ekind struct
commit
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commitdiff
|
tree
2019-01-06
Ke
v
in
B
o
y
d
Convert
t
_vcm to
C++, pl
u
g
ging a memory leak
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Fre
e
topology in
n
o
n
-DD simu
l
ations
commit
|
commitdiff
|
tree
2018-12-31
Kevin Bo
y
d
Only re
p
ort intra-si
m
communication
with multiple rank
s
commit
|
commitdiff
|
tree
2018-12-31
Kev
i
n Boyd
F
ree more memory in constraints c
l
eanup
commit
|
commitdiff
|
tree
2018-12-28
Ke
v
in Boyd
Ch
a
nge t_extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevi
n
Bo
y
d
Convert gmx_stochd_t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use std::vect
o
r
for tr
o
t
ter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oyd
Make al
l
threa
d
-mpi thread
s
releas
e
c
r
structure
commit
|
commitdiff
|
tree
2018-12-27
K
evin
Boyd
R
e
move
u
n
used functi
o
n
dec
l
ar
a
tions in update
.
h
commit
|
commitdiff
|
tree
2018-12-26
Kevin
Boyd
Fix small
l
eaks in do_md
cleanup
commit
|
commitdiff
|
tree
2018-12-21
K
evin Boy
d
F
ree global_stat at end
o
f do_md
commit
|
commitdiff
|
tree
2018-12-21
Kevin B
o
yd
Cal
l
w
a
llcycle counter
cleanup function
commit
|
commitdiff
|
tree
2018-12-21
K
evin
B
oyd
Fix l
e
ak in legacy
m
drunoptions
commit
|
commitdiff
|
tree
2018-12-21
Kevin
B
oy
d
Fix sma
l
l l
e
ak
i
n
f
o
rcerec
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix me
m
o
r
y
leak
s
in
n
s cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memory leak at
e
n
d
of do_md
commit
|
commitdiff
|
tree
2018-11-11
K
evi
n
Boyd
Add testing
util
i
ty for in-pla
c
e
modifica
t
ion of inpu
t
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kev
i
n
B
o
yd
Ad
d
construc
t
or for t_corr i
n
gmx_ms
d
commit
|
commitdiff
|
tree
2018-09-27
Ke
v
in
Boyd
Reduce prepro
c
essor
depen
d
e
n
cy in resourcedivision
.
cpp
commit
|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added ba
s
ic
t
ests for gmx msd
commit
|
commitdiff
|
tree
2018-09-03
K
evin Boyd
Corre
c
t info i
n
Berendsen p
-
coupling
mdp optio
n
commit
|
commitdiff
|
tree
2018-09-02
Kevin Boyd
Fixed
b
ug reportin
g
initia
l
DLB
s
t
ate
commit
|
commitdiff
|
tree
2018-08-10
K
evin
B
oyd
Added physical val
i
da
t
ion document t
o
the dev
man
u
al
.
commit
|
commitdiff
|
tree
2018-08-06
Kevin Boyd
Fix gmx solvate
topolo
g
y updating
commit
|
commitdiff
|
tree
2018-08-04
Kevin Boyd
Supp
o
rt hwl
o
c 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevi
n
Boyd
Report up to date
hwloc
v
er
s
ion inform
a
tion
commit
|
commitdiff
|
tree
2018-07-29
Kevin Boy
d
Fix
e
d
syntax error in make_gromos
_
rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
K
evin Boyd
Changed documentation on
common errors during minimization
commit
|
commitdiff
|
tree
2018-06-06
Kevin Boyd
Add
e
d
t
o PME on
GPU
i
nformation in
m
drun performanc
e
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
Co
s
metic fixes
to
m
dp do
c
ume
n
tation
commit
|
commitdiff
|
tree
2018-05-23
Kev
i
n Bo
y
d
Removed
"
X
X
X non-
m
atching atom names" Martini sta
t
ement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin
Boyd
Cosmetic documentatio
n
c
h
an
g
es
commit
|
commitdiff
|
tree
2018-05-22
Ke
v
in Boyd
M
i
nor
f
ix
e
s to mdrun performance documentat
i
on
commit
|
commitdiff
|
tree