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Transfer information from old how-to section
2018-08-27
Paul
Bauer
T
ransfer informatio
n
fro
m
old how-
t
o
section
commit
|
commitdiff
|
tree
2018-08-27
Rol
a
nd Schulz
Enable more clang-t
i
dy chec
k
s for new co
d
e
commit
|
commitdiff
|
tree
2018-08-24
Mark Abraham
Merg
e
b
r
a
nch
release-2018
commit
|
commitdiff
|
tree
2018-08-22
Paul Ba
u
er
Fix trjconv when running
without a structure file
commit
|
commitdiff
|
tree
2018-08-22
M
ark Abraha
m
F
ix handling
o
f co
u
nt
e
r r
e
set
s
commit
|
commitdiff
|
tree
2018-08-22
Joe Jordan
Fix pdb2gmx -chainse
p
commit
|
commitdiff
|
tree
2018-08-21
Mark Abra
h
am
R
e
-implemen
t
e
d
m
d
run -rerun tests
commit
|
commitdiff
|
tree
2018-08-21
Mark Abraham
Fix assertions for SD update
commit
|
commitdiff
|
tree
2018-08-21
C
hristian
Blau
Add test for structural simila
r
ity me
a
su
r
es
r
msd
a
nd
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
H
e
ss
Re
f
actor calc_verlet_buff
e
r
_size()
commit
|
commitdiff
|
tree
2018-08-20
S
zilárd Páll
Dis
a
ble sin
g
le compil
a
ti
o
n unit with
C
U
DA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Berk
Hess
Fix Verlet
buffer estimate with BD
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
F
i
x
asser
t
io
n
failu
r
e in
CG
commit
|
commitdiff
|
tree
2018-08-20
Be
r
k Hess
Really f
i
x CG
w
ith multiple domains
commit
|
commitdiff
|
tree
2018-08-19
Rolan
d
Schu
l
z
Fix
simd-test
commit
|
commitdiff
|
tree
2018-08-18
Roland Schu
l
z
readability-imp
l
i
c
i
t-bool-c
o
nversion 2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Sc
h
ulz
E
nable c
l
ang tidy/
w
arnings for tests
commit
|
commitdiff
|
tree
2018-08-14
P
a
ul
Bauer
U
p
dated l
i
nks in user guide
commit
|
commitdiff
|
tree
2018-08-14
Roland
S
chulz
Fix
int/b
o
ol
b
ugs
commit
|
commitdiff
|
tree
2018-08-14
J
oe Jo
r
dan
A
d
d chainsep and
m
erge tests for pd
b
2gmx
commit
|
commitdiff
|
tree
2018-08-14
Mark Abrah
a
m
Fix enforced ro
t
ation energy o
u
tp
u
t
commit
|
commitdiff
|
tree
2018-08-12
R
o
l
a
nd Schulz
Add _real user defined literal
commit
|
commitdiff
|
tree
2018-08-08
C
h
r
istian
B
l
au
Loca
l
atom
s
et
s
in rotation
a
l pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Roland Sc
h
ulz
2/3 of old-style casting
commit
|
commitdiff
|
tree
2018-08-07
P
aul Ba
u
er
Remove duplica
t
e entry for Do
x
ygen f
r
om dev manual
commit
|
commitdiff
|
tree
2018-08-07
Christian Blau
L
oca
l
a
tom se
t
s in
c
o
m
p
EL / i
o
n swapping code
.
commit
|
commitdiff
|
tree
2018-08-07
Roland
S
chulz
F
i
x clang-tid
y
MPI warnings
commit
|
commitdiff
|
tree
2018-08-06
R
oland Schulz
Chang
e
gmx_
b
ool from int
to bo
o
l
commit
|
commitdiff
|
tree
2018-08-06
Ro
l
and
Schulz
Dis
a
b
l
e FPE
for GCC 7
.
* with
optimizations
commit
|
commitdiff
|
tree
2018-08-05
M
ark
Abraham
Reform
e
n
force
d
rotation
w
or
k
ing data
commit
|
commitdiff
|
tree
2018-08-04
Roland
Sc
h
ulz
clang-ti
d
y:
m
o
der
n
ize make-unique/shared
commit
|
commitdiff
|
tree
2018-08-04
Ch
r
i
s
tian B
l
au
Spl
i
t e
s
sential dynamics reading routine
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric
I
r
rgang
R
emove extraneous
g
itig
n
ore line
.
commit
|
commitdiff
|
tree
2018-07-31
Mark Abraham
Cl
e
an up
i
nputrec
structs
commit
|
commitdiff
|
tree
2018-07-30
Szilárd Páll
M
o
ve out O
p
enCL device utils f
r
om
vectype ops
commit
|
commitdiff
|
tree
2018-07-30
Alek
s
ei Iupinov
Remove
h
ardcoded w
a
rp_si
z
e == 32 assumption from PME GP
U
commit
|
commitdiff
|
tree
2018-07-30
Ma
r
k Abra
h
am
Fix
CG with multip
l
e
d
omains
commit
|
commitdiff
|
tree
2018-07-30
Roland
Schulz
Disab
l
e
FPEs at end of
runn
e
r
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix bfactor o
u
tput
commit
|
commitdiff
|
tree
2018-07-29
Szilárd
P
á
ll
Corrections
to the user guide
mdrun perf sectio
n
commit
|
commitdiff
|
tree
2018-07-18
Ber
k
Hess
Apply local
a
tom sets in pull
c
ode
commit
|
commitdiff
|
tree
2018-07-18
M
a
r
k Ab
r
aham
Fix pre-submit
matri
x
commit
|
commitdiff
|
tree
2018-07-17
M
ark Abrah
a
m
Update clang static analyzer to
v
ersion 6
commit
|
commitdiff
|
tree
2018-07-17
J
o
e
Jordan
ch
a
nge gmx_bool
t
o
bool i
n
gmxpreprocess
commit
|
commitdiff
|
tree
2018-07-17
C
h
r
istian Blau
Lo
c
al atom set
handlin
g
during simulations
.
commit
|
commitdiff
|
tree
2018-07-16
R
o
land Schulz
Fi
x
Windows+Int
e
l
commit
|
commitdiff
|
tree
2018-07-16
Christi
a
n Blau
Add
L
oc
a
l
A
tomS
e
t for
h
a
n
d
l
ing atom ind
i
ces
.
commit
|
commitdiff
|
tree
2018-07-16
Ma
r
k Abrah
a
m
Updated infra
s
tructu
r
e for co
m
parin
g
mdrun
o
u
tput in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Rolan
d
Sch
u
l
z
Warn for type
mismatch for gmx printf l
i
ke fun
c
tions 1/3
commit
|
commitdiff
|
tree
2018-07-16
M
a
rk Ab
r
aham
Replacement
for
pdb2
g
mx tests
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
Enable debug FP excepti
o
ns
w
ith
o
ut
T
P
I, n
o
t wi
t
h TPI
commit
|
commitdiff
|
tree
2018-07-12
R
o
l
and Schul
z
Fix attribu
t
e usage
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
clang: undefined-reinterpre
t
-
c
as
t
,
com
m
a
,
ex
t
r
a
-semi
commit
|
commitdiff
|
tree
2018-07-11
R
o
lan
d
Schul
z
F
i
x custom bu
i
ld
ty
p
e
s with cmake 3
.
11
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Clang war
n
ings
commit
|
commitdiff
|
tree
2018-07-11
Mark Ab
r
aha
m
S
p
l
i
t Topol
o
g
yInfor
m
ation into it
s
own
h
ead
e
r
commit
|
commitdiff
|
tree
2018-07-08
Mark Abraham
Clar
i
fy the
i
mplem
e
ntation of
sel
e
cti
o
n -of
p
db output
commit
|
commitdiff
|
tree
2018-07-06
M
a
rk Abra
h
a
m
Fix warnings in internal xdr
c
o
de
commit
|
commitdiff
|
tree
2018-07-06
Mar
k
Abraham
M
er
g
e
"
M
e
rge release-2
0
18 into master"
commit
|
commitdiff
|
tree
2018-07-06
Ro
l
an
d
Schulz
Fix AVX_
5
1
2
_KNL
commit
|
commitdiff
|
tree
2018-07-04
Rolan
d
S
chulz
F
ix ManageLmfit
commit
|
commitdiff
|
tree
2018-07-03
Roland Sc
h
ulz
Change Ar
r
a
y
Ref::size_type
to s
i
g
ned
commit
|
commitdiff
|
tree
2018-07-03
Berk
Hess
Convert gmx_h
a
sh_t
t
o
C++
commit
|
commitdiff
|
tree
2018-07-03
R
oland
Schulz
clan
g
-tidy: misc-misp
l
aced-widening-cast
commit
|
commitdiff
|
tree
2018-07-03
Roland Schulz
clang-tid
y
: misc
-
misplaced-const
commit
|
commitdiff
|
tree
2018-07-03
Be
r
k
H
ess
Localiz
e
variables in dd_r
e
distribute_cg()
commit
|
commitdiff
|
tree
2018-07-02
Berk Hess
Conver
t
DD
D
LB cel
l
size handling
t
o
C
+
+
commit
|
commitdiff
|
tree
2018-07-01
Roland Sc
h
ulz
Enable clang-
t
idy NullDereference
commit
|
commitdiff
|
tree
2018-07-01
R
o
land Schulz
clan
g
-
t
idy: readability-non-const-parame
t
er (2/2)
commit
|
commitdiff
|
tree
2018-07-01
Berk Hess
Remove
d
small
o
c
.
h fr
o
m many DD files
commit
|
commitdiff
|
tree
2018-06-30
Roland
S
chulz
cl
a
ng-tid
y
:
misc-string-
c
omp
a
r
e
+p
e
rf-value-param
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and S
c
hulz
clang-tidy: readability-non-const-parame
t
er (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Ber
k
Hess
Conve
r
t gmx_do
m
de
c
_constraints_t to C++
commit
|
commitdiff
|
tree
2018-06-29
B
e
rk
H
ess
Convert gmx_domde
c
_spec
a
t
_
co
m
m_t to
C
++
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
Initialize DD DLB variable
commit
|
commitdiff
|
tree
2018-06-29
Berk
H
ess
New
quote from a refer
e
e
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-tidy: misc-
s
uspicious-miss
i
ng-co
m
ma
commit
|
commitdiff
|
tree
2018-06-29
Roland S
c
h
ulz
clang-tidy: add modernize nullptr & emp
l
ac
e
commit
|
commitdiff
|
tree
2018-06-29
Mark Abraham
New quote fr
o
m ISC2018
commit
|
commitdiff
|
tree
2018-06-29
Roland Sch
u
l
z
clang-tidy:
r
e
adibility
redundant
commit
|
commitdiff
|
tree
2018-06-29
Ro
l
and Schulz
cla
n
g
-t
i
dy: misleading-indentation+
n
o
excep
t
-move
commit
|
commitdiff
|
tree
2018-06-29
Roland Schulz
clang-t
i
d
y: E
n
able bugp
r
one-inte
g
er-d
i
vision
commit
|
commitdiff
|
tree
2018-06-29
Roland S
c
hu
l
z
A
d
d clang
-
tidy to pre-submit
commit
|
commitdiff
|
tree
2018-06-28
B
erk Hess
Clean up dd_m
o
ve_
c
ellx()
commit
|
commitdiff
|
tree
2018-06-28
Berk Hess
Convert g
m
x
_
domdec_sort_t to C++
commit
|
commitdiff
|
tree
2018-06-28
Ber
k
Hess
Change BlockRanges to
class
R
a
ngePartitionin
g
commit
|
commitdiff
|
tree
2018-06-28
R
oland S
c
hu
l
z
clan
g
-tidy: 4 r
e
adabilit
y
check
s
commit
|
commitdiff
|
tree
2018-06-27
B
e
r
k Hess
Fi
x
bu
g
with 2D/3D triclinic
D
D
commit
|
commitdiff
|
tree
2018-06-27
Berk Hess
Add consistency check to DDA
t
omR
a
nges
commit
|
commitdiff
|
tree
2018-06-27
Berk
H
ess
Partial conversio
n
of
g
m
x_do
m
d
ec_com
m
_
t
to
C++
commit
|
commitdiff
|
tree
2018-06-27
Ber
k
H
e
ss
Template an
d
overlo
a
d dd_se
n
drecv funct
i
ons
commit
|
commitdiff
|
tree
2018-06-24
Roland Schulz
Al
l
o
w
GM
X
_OCL_DE
B
U
G
fo
r
an
y
vendor
commit
|
commitdiff
|
tree
2018-06-14
Ma
r
k Abr
a
h
a
m
U
p
dated
to pr
e
p
a
re f
o
r 2018
.
3
r
elea
s
e
commit
|
commitdiff
|
tree
2018-06-14
M
a
r
k
A
braham
Vers
i
on 2018
.
2
commit
|
commitdiff
|
tree
2018-06-14
Aleksei Iu
p
inov
Ensure
PME with
O
p
e
n
C
L
does not attempt to pin
commit
|
commitdiff
|
tree
2018-06-14
Berk Hess
Introdu
c
ed DDAtomRanges clas
s
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
raham
Call Co
n
straints
:
:
setConstraints wi
t
h
other setup
c
ode
commit
|
commitdiff
|
tree
2018-06-13
Berk Hess
Remove LINC
S
prints
t
o log f
i
le
commit
|
commitdiff
|
tree
2018-06-13
Mark A
b
raham
Fix
premature reporting o
f
action when GPUs are not
.
.
.
commit
|
commitdiff
|
tree
2018-06-13
Mark Abraham
Us
e
initial
i
zer lists fo
r
Lincs and Task
commit
|
commitdiff
|
tree
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