repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Added trivial const qualifiers
2018-09-11
Pascal Merz
Adde
d
trivial
c
onst qualifi
e
rs
commit
|
commitdiff
|
tree
2018-09-11
Pascal Merz
Initializ
e
total_vir and pres in init_md
commit
|
commitdiff
|
tree
2018-09-10
Roland Schul
z
Replace rounding using int(x+0
.
5) with roundToInt
commit
|
commitdiff
|
tree
2018-09-10
Roland Schul
z
Add
r
oundToInt
commit
|
commitdiff
|
tree
2018-09-09
Mark Abraham
Change
TopologyInformation impl
e
m
e
n
t
ation
commit
|
commitdiff
|
tree
2018-09-09
Pa
u
l Bauer
Remove mac
r
o
for group ty
p
e
in topology
commit
|
commitdiff
|
tree
2018-09-07
M
ark
Abraha
m
F
i
x grompp memory leaks
commit
|
commitdiff
|
tree
2018-09-07
Roland Schulz
c
l
ang-ti
d
y
:
ov
e
rride
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
Check q
pertur
b
ati
o
n when
P
ME on GPU is tested
commit
|
commitdiff
|
tree
2018-09-06
Roland Schulz
HostAllocator: R
e
move unnecessary
template
commit
|
commitdiff
|
tree
2018-09-06
Roland Schulz
Remove
p
in/un
p
in from HostAllocator
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Changes
t
o
d
ocu
m
entation build script
commit
|
commitdiff
|
tree
2018-08-30
Pa
u
l
Bauer
More fixe
s
from clang-tidy-7
commit
|
commitdiff
|
tree
2018-08-30
Christian Bl
a
u
Store ess
e
ntial dynamics pa
r
ameters as vectors instead
.
.
.
commit
|
commitdiff
|
tree
2018-08-30
Mark Abraham
Update testi
n
g
matrices for
coverage and speed
commit
|
commitdiff
|
tree
2018-08-29
Ma
r
k
A
braham
M
erge b
r
anch releas
e
-2
0
1
8
commit
|
commitdiff
|
tree
2018-08-29
Berk Hess
Refac
t
or wa
l
l pot
e
ntial
c
alculation
commit
|
commitdiff
|
tree
2018-08-29
Roland Schul
z
U
s
e more
const in hardwaretopology
commit
|
commitdiff
|
tree
2018-08-29
Roland Schulz
F
ix clang-tidy bu
i
ld with libstdc++ >= 7
commit
|
commitdiff
|
tree
2018-08-29
Mark Abra
h
am
Move clang-tidy build
commit
|
commitdiff
|
tree
2018-08-28
M
a
rk Abraham
Fix
m
o
re cla
n
g-tidy
i
ssues
commit
|
commitdiff
|
tree
2018-08-28
Szilárd Páll
Quiet cmake about cl
F
FT not fou
n
d after first run
commit
|
commitdiff
|
tree
2018-08-28
bor
i
stim
U
p
dates t
o
gmx cluster
commit
|
commitdiff
|
tree
2018-08-28
Rol
a
nd Schul
z
Add hard
limit fo
r
l
i
ne length
commit
|
commitdiff
|
tree
2018-08-27
Ma
r
k A
b
raham
Fix
u
se o
f
nullptr
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
Transfer informat
i
on from old h
o
w
-t
o
section
commit
|
commitdiff
|
tree
2018-08-27
Roland Schulz
Ena
b
l
e
more
c
lang-t
i
dy ch
e
cks for
n
e
w
code
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abraham
F
ix build without TNG
commit
|
commitdiff
|
tree
2018-08-24
Ma
r
k Abraham
Merge br
a
nch rele
a
se-20
1
8
commit
|
commitdiff
|
tree
2018-08-22
Paul Bau
e
r
Fix trjconv w
h
en running
w
i
thout a stru
c
tur
e
file
commit
|
commitdiff
|
tree
2018-08-22
Mar
k
A
braham
Fix h
a
ndlin
g
of cou
n
ter
res
e
ts
commit
|
commitdiff
|
tree
2018-08-22
J
o
e
J
ordan
Fix pdb
2
g
m
x -
c
ha
i
nse
p
commit
|
commitdiff
|
tree
2018-08-21
Mark Abra
h
am
R
e
-imp
l
e
m
ented
m
d
r
u
n
-rerun test
s
commit
|
commitdiff
|
tree
2018-08-21
M
a
rk Abraham
Fix ass
e
rtions
fo
r
SD
update
commit
|
commitdiff
|
tree
2018-08-21
Christian Blau
Add test for structural similarity meas
u
res
r
msd
a
nd
.
.
.
commit
|
commitdiff
|
tree
2018-08-20
Berk Hes
s
Refac
t
o
r
c
alc_ve
r
l
et_buffer_size()
commit
|
commitdiff
|
tree
2018-08-20
Szil
á
rd Páll
Disable si
n
gle
c
ompilation
u
nit w
i
th CUDA 9
.
0
commit
|
commitdiff
|
tree
2018-08-20
Berk
H
ess
F
ix
Ver
l
et buffer estimate with BD
commit
|
commitdiff
|
tree
2018-08-20
B
e
rk Hess
Fix asserti
o
n failure in CG
commit
|
commitdiff
|
tree
2018-08-20
B
er
k
H
e
ss
R
e
ally fix
C
G
w
i
th multipl
e
doma
i
ns
commit
|
commitdiff
|
tree
2018-08-19
Roland Schulz
Fix simd-test
commit
|
commitdiff
|
tree
2018-08-18
Roland Schulz
r
eadability-imp
l
icit-bool-conversion
2/2
commit
|
commitdiff
|
tree
2018-08-18
Roland Sc
h
ulz
Enable clang tidy/warnings for
test
s
commit
|
commitdiff
|
tree
2018-08-14
Pau
l
Bauer
Upd
a
te
d
links i
n
user gui
d
e
commit
|
commitdiff
|
tree
2018-08-14
Rola
n
d
S
c
hulz
Fix int/bool bugs
commit
|
commitdiff
|
tree
2018-08-14
J
o
e
J
ordan
Add c
h
ainsep and me
r
ge t
e
sts for
pdb2g
m
x
commit
|
commitdiff
|
tree
2018-08-14
Ma
r
k Abraham
Fix enfo
r
c
ed ro
t
at
i
on energy
out
p
ut
commit
|
commitdiff
|
tree
2018-08-12
Roland Sc
h
u
l
z
Add _r
e
al
user defined
lite
r
al
commit
|
commitdiff
|
tree
2018-08-08
Christi
a
n B
l
a
u
Loca
l
atom
sets in rotat
i
o
n
al pulling
.
commit
|
commitdiff
|
tree
2018-08-08
R
o
l
and Sc
h
ul
z
2/3 of
o
ld-style casting
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Rem
o
ve du
p
licate entry for Doxygen from
d
ev manual
commit
|
commitdiff
|
tree
2018-08-07
Chri
s
tian Bl
a
u
Local atom sets in
comp
E
L
/
i
o
n sw
a
pping code
.
commit
|
commitdiff
|
tree
2018-08-07
Rolan
d
Schulz
Fix clang-tidy M
P
I warnings
commit
|
commitdiff
|
tree
2018-08-06
R
o
land Schulz
Change
g
mx_b
o
ol from int to bool
commit
|
commitdiff
|
tree
2018-08-06
Roland Schulz
Di
s
able FPE for GCC
7
.
* with o
p
timization
s
commit
|
commitdiff
|
tree
2018-08-05
Mark Abraham
Refor
m
en
f
orced
rotati
o
n
w
orking data
commit
|
commitdiff
|
tree
2018-08-04
Rolan
d
S
ch
u
lz
clang-ti
d
y
:
moder
n
ize make
-
uniqu
e
/shared
commit
|
commitdiff
|
tree
2018-08-04
C
h
r
i
stian Bl
a
u
Split esse
n
tial dyn
a
mi
c
s
reading routine
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric
I
rrgang
Remove extraneou
s
git
i
gn
o
re
l
ine
.
commit
|
commitdiff
|
tree
2018-07-31
M
ark A
b
raham
Clean up inputrec structs
commit
|
commitdiff
|
tree
2018-07-30
S
zilár
d
P
áll
M
o
ve out OpenC
L
device utils from vectype ops
commit
|
commitdiff
|
tree
2018-07-30
Ale
k
sei
I
upinov
Remove hardcoded warp_
s
ize
== 32 ass
u
mption fro
m
PME GPU
commit
|
commitdiff
|
tree
2018-07-30
Mark
A
braham
Fix CG with
m
u
l
t
iple domai
n
s
commit
|
commitdiff
|
tree
2018-07-30
R
o
land Sc
h
ulz
D
i
sa
b
le FPEs at en
d
o
f runner
commit
|
commitdiff
|
tree
2018-07-30
Paul Bau
e
r
Fix bfactor output
commit
|
commitdiff
|
tree
2018-07-29
Sz
i
lárd
P
á
ll
Correcti
o
n
s
to the
u
s
e
r guide mdrun perf sec
t
ion
commit
|
commitdiff
|
tree
2018-07-18
Be
r
k
Hess
Apply
l
ocal atom se
t
s in pull c
o
de
commit
|
commitdiff
|
tree
2018-07-18
Mark Abra
h
am
Fix pre
-
subm
i
t
m
atr
i
x
commit
|
commitdiff
|
tree
2018-07-17
Mark Abraha
m
U
p
date
clang static analyzer t
o
ver
s
ion 6
commit
|
commitdiff
|
tree
2018-07-17
Jo
e
J
o
rdan
change
gm
x
_boo
l
to b
o
o
l in gmx
p
repro
c
ess
commit
|
commitdiff
|
tree
2018-07-17
Christian Blau
Local atom set
h
a
n
dling du
r
in
g
simulatio
n
s
.
commit
|
commitdiff
|
tree
2018-07-16
Rola
n
d Schulz
F
i
x Windows+Intel
commit
|
commitdiff
|
tree
2018-07-16
Christia
n
B
l
au
Add L
o
calAtomSet fo
r
handling at
o
m indices
.
commit
|
commitdiff
|
tree
2018-07-16
Mark A
b
raham
Upda
t
ed infrastr
u
ctur
e
f
o
r comparing mdrun ou
t
p
u
t in
.
.
.
commit
|
commitdiff
|
tree
2018-07-16
Roland Schulz
W
arn for type mismatch for gmx p
r
intf like functio
n
s 1/3
commit
|
commitdiff
|
tree
2018-07-16
Ma
r
k Abraham
R
e
placeme
n
t for p
d
b
2gm
x
tests
commit
|
commitdiff
|
tree
2018-07-16
R
o
land Schulz
Enable debug
FP exceptions
w
ithout TPI, not
w
ith TPI
commit
|
commitdiff
|
tree
2018-07-12
R
oland Schulz
Fix attr
i
b
u
te
us
a
ge
commit
|
commitdiff
|
tree
2018-07-11
Roland Sch
u
lz
clan
g
:
u
ndefin
e
d-rein
t
erpret-cast,
c
omma,
e
xtra-sem
i
commit
|
commitdiff
|
tree
2018-07-11
R
o
land Schulz
Fix custom buil
d
types w
i
th cmake 3
.
1
1
commit
|
commitdiff
|
tree
2018-07-11
Roland Schulz
Clang warnings
commit
|
commitdiff
|
tree
2018-07-11
Mark Abraha
m
Split To
p
o
l
ogyInf
o
r
mation into its own hea
d
e
r
commit
|
commitdiff
|
tree
2018-07-08
Mark Ab
r
aham
Clarify the im
p
l
e
m
entation
o
f selection -ofpdb output
commit
|
commitdiff
|
tree
2018-07-06
M
ark
A
b
raha
m
Fix w
a
rn
i
n
gs in i
n
ternal xdr code
commit
|
commitdiff
|
tree
2018-07-06
Mark Abraham
Merge "Merge
re
l
eas
e
-20
1
8 i
n
to master"
commit
|
commitdiff
|
tree
2018-07-06
Roland Schulz
Fix AVX_512_KNL
commit
|
commitdiff
|
tree
2018-07-04
R
oland Schulz
Fi
x
ManageLmfi
t
commit
|
commitdiff
|
tree
2018-07-03
Roland Schulz
Chang
e
ArrayRef::size_type
t
o s
i
gned
commit
|
commitdiff
|
tree
2018-07-03
Berk
H
ess
Convert
gm
x
_h
a
sh_t to
C
++
commit
|
commitdiff
|
tree
2018-07-03
Roland Sch
u
l
z
clang-tidy: mi
s
c-mis
p
laced-wid
e
ning-cast
commit
|
commitdiff
|
tree
2018-07-03
Roland
Schulz
clang-tidy: misc-mispl
a
ced-co
n
st
commit
|
commitdiff
|
tree
2018-07-03
Berk Hess
L
ocalize variabl
e
s in dd_redistribute
_
c
g()
commit
|
commitdiff
|
tree
2018-07-02
Ber
k
H
ess
Co
n
ve
r
t DD D
L
B cell size handling to C++
commit
|
commitdiff
|
tree
2018-07-01
Roland
Schulz
Enabl
e
clang-tidy NullDeref
e
renc
e
commit
|
commitdiff
|
tree
2018-07-01
Roland Schu
l
z
c
l
ang-tidy: read
a
b
ility-non-const-para
m
eter (2/2)
commit
|
commitdiff
|
tree
2018-07-01
B
e
rk
Hess
Removed smalloc
.
h
from
m
any DD files
commit
|
commitdiff
|
tree
2018-06-30
Roland Schulz
clang-tidy: misc-string-compa
r
e
+
pe
r
f-value-para
m
commit
|
commitdiff
|
tree
2018-06-29
R
oland Sch
u
lz
clang-ti
d
y: read
a
bi
l
i
t
y-no
n
-const-pa
r
ameter (1/2)
commit
|
commitdiff
|
tree
2018-06-29
Ber
k
Hess
C
onver
t
gmx
_
d
omdec_
c
onstraints_t to C
+
+
commit
|
commitdiff
|
tree
2018-06-29
Berk Hess
Con
v
ert gmx_
d
omdec_s
p
ecat_comm_t t
o
C
++
commit
|
commitdiff
|
tree
next