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Added more docs and tests to EnumerationArray
2019-09-19
Kevin Boyd
Remove note about cutoff-schem
e
fro
m
mdr
u
n docs
commit
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commitdiff
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tree
2019-09-16
Kevin Boyd
Remo
v
e
g
roup
sch
e
m
e
from d
e
precated
r
elease
n
otes
commit
|
commitdiff
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tree
2019-07-25
Kevin Boyd
Add transpose operation to Matri
x
3x3
commit
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commitdiff
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tree
2019-07-23
Ke
v
in Boyd
Modernize
s
ynta
x
of enable_if and traits
t
o use _t
.
.
.
commit
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commitdiff
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tree
2019-07-11
Kevin Boyd
U
s
e const v
i
ews in m
a
trix
d
etermina
n
t
c
alc
u
la
t
io
n
commit
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commitdiff
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tree
2019-07-11
Ke
v
in
B
oyd
Add trace
f
unctiona
l
ity to 3x3
m
atric
e
s
commit
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commitdiff
|
tree
2019-07-11
Ke
v
in Boyd
Clean
u
p
g
m
x s
o
lva
t
e
commit
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commitdiff
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tree
2019-07-10
K
evin Boyd
Ad
d
implicit conversion
of mdspan-containing t
y
pes
.
.
.
commit
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commitdiff
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tree
2019-07-05
Kevin Boyd
Change e
r
ro
r
message when att
e
mptin
g
t
o offload to
.
.
.
commit
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commitdiff
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tree
2019-07-03
Kevin Bo
y
d
Up
d
ate
s
to math/vec
.
h
commit
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commitdiff
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tree
2019-07-03
Kev
i
n
Boyd
Move more t
o
ol
s
out of
g
mx
a
na
commit
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commitdiff
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tree
2019-07-02
K
e
vin Boyd
Add m
d
s
p
an basic
e
lemen
t
w
i
se math
commit
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commitdiff
|
tree
2019-07-02
Kevi
n
Boyd
Add function for calculating
3x3 ma
t
rix det
e
rminan
t
commit
|
commitdiff
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tree
2019-07-02
Kevin Boyd
Remove reference
s
to e
c
u
ts
G
R
O
U
P
commit
|
commitdiff
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tree
2019-06-30
Kevin Boyd
Remove
gr
o
up schem
e
checks from
r
un
n
er
commit
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commitdiff
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tree
2019-06-27
Ke
v
i
n
Boyd
Use random water removal in gmx solvate
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commitdiff
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tree
2019-02-09
Kevin Boyd
Us
e
more vector in selection i
n
dex groups structs
commit
|
commitdiff
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tree
2019-01-21
Kevin Boyd
C
o
nvert gm
x
_upd
a
te_t to C++
commit
|
commitdiff
|
tree
2019-01-18
Ke
v
in Boyd
Add tests for
g
mx mindist
commit
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commitdiff
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tree
2019-01-18
K
e
vin Boyd
Mo
v
e non-analysis
tools
f
rom
g
mx
a
na
t
o
gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
Fix tiny leak in pleasecite
.
c
p
p
commit
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commitdiff
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tree
2019-01-14
K
e
vin Boy
d
Partial conve
r
sion
o
f
gmx msd
t
o std::
v
ector
commit
|
commitdiff
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tree
2019-01-13
Kevi
n
Boyd
Fix sm
a
ll leak in constrain
t
s
commit
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commitdiff
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tree
2019-01-13
K
evin Boyd
Add gr
o
m
pp
c
heck for
usa
g
e of
"
define" field
i
n mdp
commit
|
commitdiff
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tree
2019-01-09
K
evin Boy
d
Clean up thread t
e
ard
o
wn
commit
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commitdiff
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tree
2019-01-09
Kevin B
o
yd
Clean up PME lo
a
d ba
l
ancing
struct
commit
|
commitdiff
|
tree
2019-01-07
Kevin Boyd
Clean up ekind struct
commit
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commitdiff
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tree
2019-01-06
K
evin Boyd
Co
n
vert t_vcm to C++, plugging a memory l
e
a
k
commit
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commitdiff
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tree
2019-01-02
Ke
v
i
n Boyd
Free topology in n
o
n-DD simula
t
i
o
ns
commit
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commitdiff
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tree
2018-12-31
Kevin Boyd
Only rep
o
rt intra-sim commu
n
ication
w
ith mult
i
ple
r
anks
commit
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commitdiff
|
tree
2018-12-31
Kevin Boyd
Free
more memory in
constraints cleanup
commit
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commitdiff
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tree
2018-12-28
Kevin Bo
y
d
Change t_ext
m
ass poin
t
er
s
to std:
:
vector
commit
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commitdiff
|
tree
2018-12-28
Kevin
B
oyd
Convert gmx_s
t
oc
h
d_t to C+
+
commit
|
commitdiff
|
tree
2018-12-27
K
evin Bo
y
d
Use std
:
:vector f
o
r trotter
_
seq
commit
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commitdiff
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tree
2018-12-27
Kevi
n
B
o
yd
Make all thre
a
d-mpi threads release cr s
t
ruc
t
ure
commit
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commitdiff
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tree
2018-12-27
Kevin Boyd
Remove unused fu
n
ction d
e
claratio
n
s
in
update
.
h
commit
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commitdiff
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tree
2018-12-26
Kevin B
o
yd
Fix small leaks in do_md cleanup
commit
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commitdiff
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tree
2018-12-21
Kevin Boyd
Free glo
b
al_
s
tat at end of
do_m
d
commit
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commitdiff
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tree
2018-12-21
Kevin Boyd
Call w
a
l
l
cycle counter cleanup f
u
nct
i
on
commit
|
commitdiff
|
tree
2018-12-21
Kevin Boyd
Fix l
e
ak
in legacymdru
n
options
commit
|
commitdiff
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tree
2018-12-21
Kevin Boy
d
Fix smal
l
leak in forcerec
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commitdiff
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tree
2018-12-17
Kev
i
n B
o
yd
Fix m
e
mory leaks in ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boy
d
Fix mem
o
ry leak at e
n
d o
f
d
o_md
commit
|
commitdiff
|
tree
2018-11-11
Kevin Boyd
Add testing utility for in-place
m
odifi
c
a
t
ion
of
i
npu
t
.
.
.
commit
|
commitdiff
|
tree
2018-10-29
Kevin Boyd
Ad
d
c
onstruct
o
r for t_corr
i
n
gmx_msd
commit
|
commitdiff
|
tree
2018-09-27
Kevin Boyd
Reduce
prepro
c
essor dependency in resourc
e
div
i
sion
.
c
pp
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|
commitdiff
|
tree
2018-09-17
Kevin Boyd
Added ba
s
ic tests for gmx msd
commit
|
commitdiff
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tree
2018-09-03
Kevin Boyd
C
o
r
rec
t
inf
o
i
n
B
e
rendsen p
-
co
u
pling mdp o
p
tion
commit
|
commitdiff
|
tree
2018-09-02
Kev
i
n Boyd
F
i
xed bug
r
eporting i
n
itial
DLB state
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Added phy
s
ical validati
o
n doc
u
m
ent to t
h
e
dev manual
.
commit
|
commitdiff
|
tree
2018-08-06
Kev
i
n
Boyd
Fix gmx solvate topo
l
ogy updat
i
ng
commit
|
commitdiff
|
tree
2018-08-04
Ke
v
in B
o
y
d
Sup
p
ort hwloc 2
.
x
.
x
commit
|
commitdiff
|
tree
2018-07-31
Kevin
Boyd
R
e
port
u
p to date hwloc versio
n
information
commit
|
commitdiff
|
tree
2018-07-29
Kevin
Boyd
Fixed syntax e
r
ror
i
n make_gr
o
m
os_rtp
.
py
commit
|
commitdiff
|
tree
2018-06-14
Kevin Boyd
C
h
anged documentation on
c
ommon err
o
r
s
duri
n
g
m
inimization
commit
|
commitdiff
|
tree
2018-06-06
K
e
vin Boyd
Ad
d
ed to PM
E
on GPU information in mdrun pe
r
formance
commit
|
commitdiff
|
tree
2018-06-01
Kevin Boyd
C
o
smetic fixes to
mdp documentation
commit
|
commitdiff
|
tree
2018-05-23
K
e
vin Boyd
Removed "XXX n
o
n-
m
atching atom names" Ma
r
tini statement
.
commit
|
commitdiff
|
tree
2018-05-22
Kevin Boyd
C
osmeti
c
doc
u
men
t
ation changes
commit
|
commitdiff
|
tree
2018-05-22
K
e
vin
B
oyd
Minor fixes
t
o
mdrun performance document
a
tion
commit
|
commitdiff
|
tree