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Update testing matrices for coverage and speed
2018-08-30
Mark
A
braham
Update t
e
sting
matrices
f
o
r
cover
a
g
e and
s
pe
e
d
commit
|
commitdiff
|
tree
2018-08-29
M
ark
A
braham
Merge
b
r
a
n
ch
r
el
e
ase-
2
01
8
commit
|
commitdiff
|
tree
2018-08-29
Berk Hess
Refactor wa
l
l potential calculation
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
Us
e
more const in ha
r
d
waretopolog
y
commit
|
commitdiff
|
tree
2018-08-29
R
o
land Schu
l
z
Fix clang-
t
i
dy
build with
l
i
b
stdc
+
+
>
=
7
commit
|
commitdiff
|
tree
2018-08-29
Mark A
b
raham
Move clang-tidy build
commit
|
commitdiff
|
tree
2018-08-28
M
a
rk Abraham
Fix more clang-ti
d
y issues
commit
|
commitdiff
|
tree
2018-08-28
Sz
i
lárd Pá
l
l
Quiet cmake about clFFT not foun
d
after first ru
n
commit
|
commitdiff
|
tree
2018-08-28
b
o
r
isti
m
Updates to
gmx
c
luster
commit
|
commitdiff
|
tree
2018-08-28
Ro
l
and
Schulz
Add har
d
l
imit for line length
commit
|
commitdiff
|
tree
2018-08-27
M
ark Abr
a
ham
Fix us
e
of nullptr
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
Tra
n
sfer
i
nformation from o
l
d how-to section
commit
|
commitdiff
|
tree
2018-08-27
Rola
n
d Sc
h
ulz
Enable mor
e
clang-ti
d
y checks for n
e
w code
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraha
m
Fix build with
o
ut TNG
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abraham
Mer
g
e branch release-2018
commit
|
commitdiff
|
tree
2018-08-22
Paul Ba
u
er
Fix
trjconv when running w
i
thout a structure fil
e
commit
|
commitdiff
|
tree
2018-08-22
Mark
Abraha
m
Fix handling of counter resets
commit
|
commitdiff
|
tree
2018-08-22
Joe Jordan
Fix p
d
b
2
gmx -chai
n
sep
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Re-
i
mplemented mdru
n
-
r
e
ru
n
tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraha
m
Fix asse
r
tions for
S
D
update
commit
|
commitdiff
|
tree
2018-08-21
Christian
B
l
au
A
d
d test for structural
s
imilarity mea
s
ures rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Berk
Hess
Refactor calc_verlet_
b
u
ff
e
r_
s
i
z
e()
commit
|
commitdiff
|
tree
2018-08-20
S
z
ilárd Pál
l
Disable single c
o
mpilation unit
w
i
t
h CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Berk
H
es
s
Fix Verl
e
t buffer estimate with
BD
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Fix
a
ssertion failure
in CG
commit
|
commitdiff
|
tree
2018-08-20
Berk
Hess
R
e
ally
f
ix CG with m
u
l
tiple do
m
ains
commit
|
commitdiff
|
tree
2018-08-19
Rol
a
nd Sch
u
l
z
Fix
s
im
d
-tes
t
commit
|
commitdiff
|
tree
2018-08-18
Rola
n
d
Schulz
readability-implicit-bool-conversion 2/2
commit
|
commitdiff
|
tree
2018-08-18
Rol
a
nd Schulz
En
a
ble clang tidy/warnings
f
or
t
e
s
ts
commit
|
commitdiff
|
tree
2018-08-14
Paul B
a
uer
Updated
l
inks
in user guide
commit
|
commitdiff
|
tree
2018-08-14
Rol
a
nd Schulz
Fix i
n
t/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
Joe J
o
rdan
A
d
d chainsep and mer
g
e tests for pdb2gmx
commit
|
commitdiff
|
tree
2018-08-14
Mar
k
Abraham
Fix
enforced
r
o
t
ation energy output
commit
|
commitdiff
|
tree
2018-08-12
Rolan
d
S
c
h
ulz
Add _real user defined l
i
teral
commit
|
commitdiff
|
tree
2018-08-08
C
hris
t
ian Blau
Local atom set
s
in rotatio
n
al pu
l
lin
g
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Schu
l
z
2/3 o
f
old-
s
t
y
l
e
casting
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remo
v
e dup
l
i
cate entry
f
or Doxygen from d
e
v
manual
commit
|
commitdiff
|
tree
2018-08-07
C
hristian Blau
L
o
cal atom
sets in compE
L
/ ion swapping cod
e
.
commit
|
commitdiff
|
tree
2018-08-07
Roland Schulz
Fix cla
n
g-tidy MPI w
a
rni
n
gs
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Change gmx_bool
f
r
om int to bool
commit
|
commitdiff
|
tree
2018-08-06
Roland
S
chulz
Disable FPE for GCC 7
.
* with optim
i
zation
s
commit
|
commitdiff
|
tree
2018-08-05
Mark Abraham
R
e
for
m
enfor
c
ed r
o
t
a
tion working data
commit
|
commitdiff
|
tree
2018-08-04
R
o
land Schulz
cl
a
ng-ti
d
y: mo
d
e
r
ni
z
e m
a
ke-u
n
ique
/
shared
commit
|
commitdiff
|
tree
2018-08-04
Chris
t
ia
n
Blau
Split essential dy
n
ami
c
s
r
e
ading ro
u
tin
e
commit
|
commitdiff
|
tree
2018-08-01
M
.
E
r
i
c Ir
r
gan
g
R
e
move extran
e
ous gitignore line
.
commit
|
commitdiff
|
tree
2018-07-31
M
a
rk Abraham
Clean
up input
r
ec structs
commit
|
commitdiff
|
tree
2018-07-30
Szil
á
rd Páll
Move out
O
penCL
devic
e
utils from v
e
ctype o
p
s
commit
|
commitdiff
|
tree
2018-07-30
Aleks
e
i Iupi
n
ov
R
e
m
o
ve hardc
o
ded warp_size == 3
2
a
ssu
m
ption from P
M
E GPU
commit
|
commitdiff
|
tree
2018-07-30
Mark Ab
r
aham
F
i
x CG with m
u
ltiple d
o
mains
commit
|
commitdiff
|
tree
2018-07-30
Rola
n
d Sc
h
ulz
Disable FP
E
s at end of runn
e
r
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fi
x
bfactor out
p
ut
commit
|
commitdiff
|
tree
2018-07-29
S
zilá
r
d Páll
Corr
e
ctions
to the user
g
uide mdrun p
e
rf section
commit
|
commitdiff
|
tree
2018-07-18
Berk Hess
Apply
loc
a
l atom
s
e
t
s in pull code
commit
|
commitdiff
|
tree
2018-07-18
M
a
rk Abraham
Fix
pre-s
u
bmit matrix
commit
|
commitdiff
|
tree
2018-07-17
Mark
A
b
r
a
ham
Up
d
a
te cla
n
g
sta
t
i
c a
n
alyzer to version 6
commit
|
commitdiff
|
tree
2018-07-17
Joe Jordan
change
gmx_
b
ool to bool
i
n gmxpr
e
p
r
ocess
commit
|
commitdiff
|
tree
2018-07-17
Chr
i
s
t
ian Bla
u
Local atom set handli
n
g during simulations
.
commit
|
commitdiff
|
tree
2018-07-16
R
o
land S
c
h
u
l
z
Fi
x
Windows
+
I
n
tel
commit
|
commitdiff
|
tree
2018-07-16
Christ
i
an Blau
Add LocalAt
o
mSet for
h
andling atom indice
s
.
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Updated infrastru
c
ture for c
o
m
p
aring m
d
run out
p
ut in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Warn
f
o
r
typ
e
mi
s
match for gmx pri
n
tf
l
ike
f
unction
s
1
/3
commit
|
commitdiff
|
tree
2018-07-16
Mark Abraham
Repl
a
cement for pdb2gmx tests
commit
|
commitdiff
|
tree
2018-07-16
Roland Schul
z
Enable debug FP exceptions without TPI, not with TP
I
commit
|
commitdiff
|
tree
2018-07-12
Ro
l
and
S
c
h
ulz
Fix attribute usage
commit
|
commitdiff
|
tree
2018-07-11
R
oland S
c
h
u
l
z
clang
:
undefined-reinterpret-cast, comma, extra-semi
commit
|
commitdiff
|
tree
2018-07-11
R
o
la
n
d Schulz
Fix
custom build types
wi
t
h cmake 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Sch
u
lz
C
l
ang
w
arnings
commit
|
commitdiff
|
tree
2018-07-11
M
ark Abra
h
am
Split TopologyInf
o
r
mat
i
o
n into its
own he
a
der
commit
|
commitdiff
|
tree
2018-07-08
Mar
k
Abraham
Clarify the implementation of sel
e
ction -ofp
d
b output
commit
|
commitdiff
|
tree
2018-07-06
Ma
r
k
Abraha
m
Fix
warnings in int
e
rna
l
xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
M
erge "Merge release-2018 into master"
commit
|
commitdiff
|
tree
2018-07-06
Rol
a
nd Schulz
Fix A
V
X_
5
12_
K
N
L
commit
|
commitdiff
|
tree
2018-07-04
Roland
Sch
u
l
z
Fix ManageLmfi
t
commit
|
commitdiff
|
tree
2018-07-03
Ro
l
an
d
Schulz
Chang
e
ArrayRef:
:
size_type to signed
commit
|
commitdiff
|
tree
2018-07-03
Ber
k
Hess
Convert gmx_h
a
sh_t to
C++
commit
|
commitdiff
|
tree
2018-07-03
Rolan
d
Schulz
clang-tidy:
m
i
sc-misplac
e
d-wide
n
i
n
g-ca
s
t
commit
|
commitdiff
|
tree
2018-07-03
Roland Schulz
clang-ti
d
y:
m
isc-misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
Localize va
r
iable
s
in
d
d_redist
r
ib
u
t
e
_
cg()
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Convert DD DLB cell size h
a
nd
l
ing to
C+
+
commit
|
commitdiff
|
tree
2018-07-01
Rolan
d
Schulz
Enable c
l
ang
-
tidy NullDeref
e
rence
commit
|
commitdiff
|
tree
2018-07-01
Roland Sc
h
ulz
c
l
ang-tidy: readability-non-const-parameter (2/2)
commit
|
commitdiff
|
tree
2018-07-01
Berk Hess
Removed s
m
alloc
.
h
from
m
any DD files
commit
|
commitdiff
|
tree
2018-06-30
Roland Schulz
clang-ti
d
y: misc-stri
n
g-compare+perf-value-param
commit
|
commitdiff
|
tree
2018-06-29
Roland
Schulz
clang-ti
d
y:
readability-non-const-paramet
e
r (1/2
)
commit
|
commitdiff
|
tree
2018-06-29
Berk Hes
s
Convert gmx_
d
omdec_constra
i
nts_t to C++
commit
|
commitdiff
|
tree
2018-06-29
Berk
Hess
Convert
gmx_domd
e
c_spec
a
t_comm_
t
to
C
++
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
Initiali
z
e
DD
D
LB variabl
e
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
New
q
u
o
t
e
from a refer
e
e
commit
|
commitdiff
|
tree
2018-06-29
Rola
n
d
Schulz
clang-
t
idy: misc-suspicious-missin
g
-comma
commit
|
commitdiff
|
tree
2018-06-29
R
o
land Schulz
clang-tidy: add modernize nullptr & emplace
commit
|
commitdiff
|
tree
2018-06-29
Mark
Abraham
New quote
f
rom
I
SC2018
commit
|
commitdiff
|
tree
2018-06-29
Rol
a
n
d Schulz
clang-tidy: re
a
dibility r
e
dundant
commit
|
commitdiff
|
tree
2018-06-29
Roland Sch
u
lz
clang-tidy: m
i
sleading-indentation+noexcept-mov
e
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tidy
:
E
nable bugprone-
i
n
t
eger
-
division
commit
|
commitdiff
|
tree
2018-06-29
R
o
l
a
n
d
Schulz
Add
c
lang
-
tidy
t
o pre-subm
i
t
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Clean up dd_move_ce
l
lx()
commit
|
commitdiff
|
tree
2018-06-28
B
er
k
Hess
C
o
nvert gmx_d
o
mdec_sor
t
_t to C++
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Change Bl
o
ckRanges to class R
a
ngePartitioning
commit
|
commitdiff
|
tree
2018-06-28
Ro
l
and
Schu
l
z
clan
g
-tidy: 4 r
e
a
d
ab
i
lity check
s
commit
|
commitdiff
|
tree
2018-06-27
B
e
rk H
e
ss
Fix bug with 2
D
/3D t
r
iclinic
DD
commit
|
commitdiff
|
tree
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