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Update testing matrices for coverage and speed
2018-08-30
M
ark Abraha
m
Update test
i
ng
ma
t
rice
s
for c
o
verage and speed
commit
|
commitdiff
|
tree
2018-08-29
Mark Abraha
m
Merge br
a
nch release-
2
018
commit
|
commitdiff
|
tree
2018-08-29
Berk H
e
ss
Refactor wal
l
pote
n
tial
ca
l
culation
commit
|
commitdiff
|
tree
2018-08-29
R
oland Sch
u
l
z
Use mor
e
con
s
t
in hardwaretopol
o
gy
commit
|
commitdiff
|
tree
2018-08-29
R
oland
S
chulz
Fi
x
clang-
t
idy buil
d
with
l
ibstdc++
>=
7
commit
|
commitdiff
|
tree
2018-08-29
Mark
Abr
a
ham
M
o
ve clang-tidy
bu
i
ld
commit
|
commitdiff
|
tree
2018-08-28
Ma
r
k Abraha
m
Fix more
c
lang-t
i
dy issues
commit
|
commitdiff
|
tree
2018-08-28
Szilár
d
Páll
Quiet cmake about
c
l
F
FT
n
o
t fou
n
d after first run
commit
|
commitdiff
|
tree
2018-08-28
boristim
Updates to g
m
x
cluster
commit
|
commitdiff
|
tree
2018-08-28
Roland Schul
z
Add
h
a
rd
l
i
mit
for line length
commit
|
commitdiff
|
tree
2018-08-27
M
a
rk
A
braham
F
ix
use of
n
ull
p
tr
commit
|
commitdiff
|
tree
2018-08-27
Paul
B
aue
r
T
r
ansfer information
from old ho
w
-to section
commit
|
commitdiff
|
tree
2018-08-27
Ro
l
and Schulz
Enable more clan
g
-tidy
checks for
n
ew code
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Fi
x
build without TNG
commit
|
commitdiff
|
tree
2018-08-24
M
ark
A
braham
Merge
branch re
l
e
ase-201
8
commit
|
commitdiff
|
tree
2018-08-22
P
a
ul Bauer
Fix trjconv
w
he
n
running
w
ithout
a
st
r
ucture file
commit
|
commitdiff
|
tree
2018-08-22
M
ark
Abra
h
a
m
Fix handling
of c
o
unter resets
commit
|
commitdiff
|
tree
2018-08-22
Joe Jordan
Fix pdb2gmx -chainsep
commit
|
commitdiff
|
tree
2018-08-21
Mark
Abraha
m
Re-imp
l
em
e
nted mdrun -rerun t
e
st
s
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk Abra
h
am
Fix a
s
sertions for
SD upd
a
te
commit
|
commitdiff
|
tree
2018-08-21
Christia
n
Blau
A
d
d test for str
u
ctural similarity measu
r
es rm
s
d and
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Refactor
calc_verlet_buffer
_
size()
commit
|
commitdiff
|
tree
2018-08-20
Szilá
r
d Páll
Dis
a
b
le single compi
l
a
t
ion
u
nit with
C
UD
A
9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
F
i
x Verlet buffer estimate wi
t
h BD
commit
|
commitdiff
|
tree
2018-08-20
Berk He
s
s
F
i
x ass
e
rtion failur
e
in CG
commit
|
commitdiff
|
tree
2018-08-20
B
erk He
s
s
Real
l
y fix CG
w
ith m
u
l
t
iple do
m
a
ins
commit
|
commitdiff
|
tree
2018-08-19
Rol
a
nd Sc
h
ulz
Fix simd-test
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd Schulz
r
ead
a
bility-implicit-bool-conv
e
rsion 2
/
2
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
Enable
clang
tidy/
w
arni
n
gs for t
e
s
ts
commit
|
commitdiff
|
tree
2018-08-14
P
a
ul Ba
u
er
Updated lin
k
s in
u
ser guide
commit
|
commitdiff
|
tree
2018-08-14
Roland Sc
h
ulz
Fix
i
nt/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe Jor
d
a
n
A
d
d
chains
e
p a
n
d
m
erge tests for
pdb2gmx
commit
|
commitdiff
|
tree
2018-08-14
Mark Abrah
a
m
Fix
enforced
rotati
o
n
energy
output
commit
|
commitdiff
|
tree
2018-08-12
Ro
l
and Schu
l
z
Add _real
us
e
r
defined liter
a
l
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
L
oc
a
l
a
t
om sets in r
o
t
ati
o
nal pul
l
ing
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Schulz
2/3 of
o
ld-s
t
yle ca
s
t
i
ng
commit
|
commitdiff
|
tree
2018-08-07
Pau
l
Ba
u
er
Re
m
ov
e
duplicate entry fo
r
Doxygen from
d
ev
manu
a
l
commit
|
commitdiff
|
tree
2018-08-07
Chris
t
i
an Blau
Local atom sets in co
m
pEL / ion
swapping code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland
S
c
h
ulz
F
ix clang-tid
y
MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
Ro
l
and
Schul
z
Change gmx_bool f
r
om int to bool
commit
|
commitdiff
|
tree
2018-08-06
Ro
l
a
n
d
S
chulz
Disable FPE f
o
r
G
C
C 7
.
* w
i
th opt
i
mizations
commit
|
commitdiff
|
tree
2018-08-05
M
ark
Ab
r
aham
R
e
fo
r
m en
f
orced rota
t
i
o
n working data
commit
|
commitdiff
|
tree
2018-08-04
Roland Schulz
c
la
n
g-tidy: mod
e
rnize
m
a
ke-u
n
ique/
s
h
a
red
commit
|
commitdiff
|
tree
2018-08-04
Christian Blau
Split essential dyn
a
mic
s
r
e
adi
n
g routin
e
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric Irrgang
Remove extraneo
u
s gitignore
l
ine
.
commit
|
commitdiff
|
tree
2018-07-31
Ma
r
k Abr
a
ham
Clean
u
p inputr
e
c struc
t
s
commit
|
commitdiff
|
tree
2018-07-30
Szilárd
Páll
Move o
u
t Open
C
L device utils
from ve
c
type ops
commit
|
commitdiff
|
tree
2018-07-30
Aleksei Iupin
o
v
R
e
move hardcoded warp
_
size == 32 as
s
umption f
r
o
m
P
M
E GPU
commit
|
commitdiff
|
tree
2018-07-30
Ma
r
k Abraham
Fix CG
wi
t
h mult
i
p
l
e domains
commit
|
commitdiff
|
tree
2018-07-30
R
o
land Schulz
D
is
a
ble FPEs at end of ru
n
ner
commit
|
commitdiff
|
tree
2018-07-30
P
a
ul
B
auer
Fi
x
bfactor
o
u
tpu
t
commit
|
commitdiff
|
tree
2018-07-29
S
z
ilárd Páll
C
orrect
i
ons
to the user g
u
i
d
e mdrun perf
s
ection
commit
|
commitdiff
|
tree
2018-07-18
Be
r
k He
s
s
Apply local a
t
om s
e
ts in pull code
commit
|
commitdiff
|
tree
2018-07-18
Mark A
b
raham
Fix p
r
e-
s
ubmit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mar
k
A
b
raham
U
pdate clang stat
i
c ana
l
y
z
e
r
to version
6
commit
|
commitdiff
|
tree
2018-07-17
Joe Jor
d
an
change
g
mx_bool to b
o
ol in
gmxp
r
epro
c
ess
commit
|
commitdiff
|
tree
2018-07-17
Chris
t
ian
B
lau
Local ato
m
set handling during simulations
.
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Schul
z
Fix
W
in
d
ows+
I
n
tel
commit
|
commitdiff
|
tree
2018-07-16
Christian Blau
A
dd LocalAtomSet
f
or
handling atom indices
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Updated infrastructur
e
for compa
r
ing mdrun output
i
n
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Schulz
Warn for
t
yp
e
mism
a
tch for
g
mx prin
t
f like
function
s
1
/
3
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Replacement for pdb2
g
mx tes
t
s
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Enable d
e
bug FP ex
c
e
p
ti
o
n
s with
o
ut TPI,
not with TPI
commit
|
commitdiff
|
tree
2018-07-12
R
o
la
n
d Schulz
Fix attribute usa
g
e
commit
|
commitdiff
|
tree
2018-07-11
Roland Schu
l
z
clang: undefined-rein
t
erpret-cast,
c
omma, extra-semi
commit
|
commitdiff
|
tree
2018-07-11
Ro
l
and Schu
l
z
Fi
x
cu
s
tom buil
d
types wi
t
h
c
make 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland
S
chulz
Cla
n
g
warnings
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraham
S
p
lit T
o
pologyInformation i
n
t
o its own header
commit
|
commitdiff
|
tree
2018-07-08
Mark Abraham
Clarify the implementation of sele
c
tion -ofpdb
output
commit
|
commitdiff
|
tree
2018-07-06
Mar
k
Abraham
F
ix warnings
i
n internal
xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Merge release-2018 into mas
t
er"
commit
|
commitdiff
|
tree
2018-07-06
Roland
S
chulz
Fix AVX_512
_
KNL
commit
|
commitdiff
|
tree
2018-07-04
Roland
S
chu
l
z
Fix ManageLmfit
commit
|
commitdiff
|
tree
2018-07-03
Rolan
d
S
c
hulz
Cha
n
ge Arr
a
yRef::
s
ize_type to sig
n
ed
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
C
o
nvert
gmx
_
hash_t
t
o C++
commit
|
commitdiff
|
tree
2018-07-03
Rolan
d
Schulz
c
l
ang-tidy: misc-mi
s
pl
a
ced-wid
e
ni
n
g-c
a
st
commit
|
commitdiff
|
tree
2018-07-03
Roland Sch
u
lz
c
l
a
ng-tidy:
m
isc-mispla
c
e
d-const
commit
|
commitdiff
|
tree
2018-07-03
B
e
rk He
s
s
Localize vari
a
bl
e
s in dd_
r
edis
t
ri
b
u
te_cg()
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Conv
e
r
t DD DLB cell
s
ize h
a
ndling to C++
commit
|
commitdiff
|
tree
2018-07-01
R
o
land Schulz
Enabl
e
clang-tid
y
N
ullDereference
commit
|
commitdiff
|
tree
2018-07-01
Roland
S
chulz
clang
-
tidy: re
a
dability-no
n
-
c
onst-parame
t
er (2/2
)
commit
|
commitdiff
|
tree
2018-07-01
B
e
rk Hess
Rem
o
ved
sma
l
loc
.
h fr
o
m many DD
f
iles
commit
|
commitdiff
|
tree
2018-06-30
Rolan
d
Schulz
clang-tidy: mis
c
-s
t
ring
-
co
m
pare+pe
r
f-value-param
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tidy:
r
eadability-non-
c
onst
-
parameter (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
C
o
nvert gm
x
_dom
d
ec
_
constraints_t to C
+
+
commit
|
commitdiff
|
tree
2018-06-29
B
e
r
k
H
e
ss
Con
v
ert gmx_domdec_specat_comm_t to
C++
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
I
nitializ
e
DD DLB v
a
riab
l
e
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
N
ew
q
uote
f
r
o
m a referee
commit
|
commitdiff
|
tree
2018-06-29
R
oland
S
chu
l
z
clang-tidy: misc-suspicious-missing
-
comma
commit
|
commitdiff
|
tree
2018-06-29
Roland Sch
u
lz
clan
g
-tid
y
: add m
o
d
e
rn
i
ze nul
l
ptr &
emp
l
ace
commit
|
commitdiff
|
tree
2018-06-29
Ma
r
k Abraham
New
q
uote
from ISC2018
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tidy: readibility redundant
commit
|
commitdiff
|
tree
2018-06-29
R
o
land
S
c
h
ulz
cl
a
ng-tidy: misleading-in
d
ent
a
tion+noe
x
cept-mov
e
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
cla
n
g-tidy: E
n
a
bl
e
bugprone-intege
r
-divis
i
o
n
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
Add clang-tidy to p
r
e-submi
t
commit
|
commitdiff
|
tree
2018-06-28
Berk
H
ess
Clean up
d
d_move_cel
l
x
()
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Co
n
vert gmx_domdec_sort_t t
o
C++
commit
|
commitdiff
|
tree
2018-06-28
Berk Hes
s
Change Bloc
k
Ranges to c
l
ass R
a
ngePartitio
n
ing
commit
|
commitdiff
|
tree
2018-06-28
Roland S
c
h
u
l
z
clang-ti
d
y
:
4 re
a
dability checks
commit
|
commitdiff
|
tree
2018-06-27
Ber
k
Hess
Fix bug with 2D/3
D
triclinic
DD
commit
|
commitdiff
|
tree
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