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
Work around memory leak in t_state
2016-10-15
Tee
m
u Murtola
Work around memory leak
i
n t_state
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
Fix most memory leaks recent
l
y introduced
commit
|
commitdiff
|
tree
2016-10-14
David van der Spoel
Fixe
s
some me
m
ory leaks as
s
ociated with testing applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Teemu
Mur
t
ola
Su
p
po
r
t c
o
n
c
u
rrent t_
t
opology and gmx_mtop_t use
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Support different key matchin
g
in KeyValueTr
e
eTransform
commit
|
commitdiff
|
tree
2016-10-05
Teemu Murtola
Merge
"
Merge
b
r
anch r
e
lea
s
e-5-1
into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Mu
r
tola
Fix def
a
ult nice lev
e
l in mdrun-on
l
y
b
uild
commit
|
commitdiff
|
tree
2016-09-16
Berk
Hess
Fi
x
ed unused va
r
iable
s
in do
m
de
c
.
cpp
commit
|
commitdiff
|
tree
2016-09-07
Teemu
M
u
rtola
C
lean up CTest t
e
st management
commit
|
commitdiff
|
tree
2016-08-05
Erik Lin
d
ahl
Fix
p
rope
r
relativ
e
t
oleran
c
e che
c
k
in
g
in testut
i
l
s
commit
|
commitdiff
|
tree
2016-08-04
Teemu Murtola
Fix/improve doc links i
n
te
m
plat
e
/README
commit
|
commitdiff
|
tree
2016-08-01
Teemu Mu
r
tola
Functi
o
n
to split delimit
e
d strings
commit
|
commitdiff
|
tree
2016-07-14
Te
e
mu Mur
t
o
l
a
Use newer
gcc for coverage
commit
|
commitdiff
|
tree
2016-07-01
M
a
r
k Ab
r
aham
Fi
x
use of _POSIX_THREA
D
*
commit
|
commitdiff
|
tree
2016-06-30
Teemu Mur
t
ola
Ext
r
act
s
tring parsing routines
t
o uti
l
ity
commit
|
commitdiff
|
tree
2016-06-28
T
eemu Murtol
a
Split
u
p
c
o
mpare
.
*
commit
|
commitdiff
|
tree
2016-06-27
Te
e
mu Murtola
Factory for
cr
e
ating t_inputrec
commit
|
commitdiff
|
tree
2016-06-04
Erik Li
n
dahl
Check number of it
e
ms r
e
ad in md
p
statements
commit
|
commitdiff
|
tree
2016-06-01
Teemu
M
u
r
tola
Us
e
C
+
+ replacement f
o
r md_loggi
n
g
.
*
commit
|
commitdiff
|
tree
2016-06-01
Teemu Murtol
a
B
asic C++ logging interface
commit
|
commitdiff
|
tree
2016-05-31
T
e
emu Murto
l
a
Improve m
a
ke_nd
x
help text
commit
|
commitdiff
|
tree
2016-05-24
Teemu Murto
l
a
Tests for single-rank thr
e
ad affinity
s
etti
n
g
commit
|
commitdiff
|
tree
2016-05-21
Teemu
Murtola
Pass number of lo
c
al
thr
e
ads to thr
e
ad affinit
y
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtol
a
All
o
w
creati
n
g mock HardwareT
o
pology ob
j
ects
commit
|
commitdiff
|
tree
2016-05-21
Teemu M
u
rtola
U
s
e
onl
y
Hardware
T
opology for th
r
ead affinity
commit
|
commitdiff
|
tree
2016-05-21
Te
e
m
u Murtola
Merge
b
ranch re
l
ea
s
e-201
6
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Mur
t
o
la
Bump version numbers for 2017 development
commit
|
commitdiff
|
tree
2016-05-08
Te
e
m
u
Murto
l
a
Support
f
or OpenCL C
I
builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Me
r
ge b
r
a
nc
h
r
elease
-
5-1
commit
|
commitdiff
|
tree
2016-05-05
Tee
m
u Murtola
Mak
e
Sphin
x
buil
d
silent for version
1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Szilárd Páll
R
emove CUDA hos
t
comp
i
ler
cons
i
s
t
ency checks
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindah
l
Fix S
I
MD de
t
e
ction o
n
A
M
D AVX
C
PUs
w
/o fma (master)
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Lindahl
A
v
oid all
o
cating heap m
e
mory for tabulated distribution
commit
|
commitdiff
|
tree
2016-05-03
Teemu Murtola
Mark optional input/output files in
g
mx order
commit
|
commitdiff
|
tree
2016-04-27
Teemu
Murtola
Merg
e
"Merge branch re
l
eas
e
-5-
1
"
commit
|
commitdiff
|
tree
2016-04-26
R
oland Schulz
Fix numerically uns
t
able Gaussian
t
est
commit
|
commitdiff
|
tree
2016-04-15
Roland Sc
h
ulz
Remove i
d
ioms dep
r
e
cated in C++11
commit
|
commitdiff
|
tree
2016-03-31
Mark Abraham
Add test an
d
i
m
p
roved docs for custo
m
checkSeque
n
c
e
commit
|
commitdiff
|
tree
2016-03-28
Teemu M
u
rtola
Mor
e
s
u
pp
o
rt for
r
ele
a
s
e workflow
commit
|
commitdiff
|
tree
2016-03-26
Teem
u
M
u
r
tol
a
Ignor
e
em
p
ty GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Sz
i
l
ár
d
Páll
Fixed OpenCL e/fshift clear ke
r
nel firs
t
invocatio
n
commit
|
commitdiff
|
tree
2016-03-14
Te
e
mu Murtola
Add
t
e
sts for empty strings in
refdata
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtola
Sup
p
ort replacing so
l
vent in
i
n
sert
-
m
olecu
l
e
s
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Murtol
a
Move flags out of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murtola
Remove histor
i
cal times from t_t
r
xframe
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ola
Sup
p
o
r
t trajectory analys
i
s with any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support frames with
a
tom subs
e
ts in selectio
n
s
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
urtol
a
Do not warn about
missing
O
penMP with GMX_GPU
=
O
F
F
commit
|
commitdiff
|
tree
2015-12-31
Tee
m
u
M
urto
l
a
R
eport used
d
e
f
ines in check-source
commit
|
commitdiff
|
tree
2015-12-17
B
e
rk Hess
Removed topolo
g
y po
i
nter
s
f
r
om DD struc
t
commit
|
commitdiff
|
tree
2015-12-14
T
ee
m
u Murtola
I
n
stall ba
s
ever
s
ion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move
i
func
.
* to topology/
commit
|
commitdiff
|
tree
2015-12-09
T
e
e
mu Murtola
Split tx
t
dump
.
*, par
t
2
commit
|
commitdiff
|
tree
2015-12-03
Te
e
mu Murtola
M
o
ve filenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
Rem
o
v
e
topolo
g
y -> md
t
ypes
dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
ola
Remo
v
e obso
l
ete references to
legacyh
e
ad
e
rs/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
l
a
Merg
e
r
ema
i
n
ing legacyheaders/t
y
pes/ to
m
d
types/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
ove ifunc
.
h
to g
m
x
lib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move force_flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Mu
r
tola
libgromacs CMake sou
r
ce f
i
le management cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rto
l
a
Move hardware info str
u
cts to
h
ardware/
commit
|
commitdiff
|
tree
2015-11-22
T
eemu Murtola
Remove corr
e
lationfunctions
-
> mdtypes dependenc
y
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use v
.
data()
i
n
s
tead
o
f &v[0] for C
i
nterop
commit
|
commitdiff
|
tree
2015-11-15
Mark
Abraham
M
ove
r
esponsibili
t
y f
o
r FFT
d
escription st
r
i
n
g
commit
|
commitdiff
|
tree
2015-11-14
Mark Abra
h
am
Moved all coo
l
st
u
ff to its o
w
n
f
il
e
commit
|
commitdiff
|
tree
2015-11-13
T
eem
u
Murtola
Move g
m
x_detect_
h
ardware
.
h t
o
gm
x
l
i
b
/
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
S
u
pport inspect
i
ng expected error messa
g
es in tests
commit
|
commitdiff
|
tree
2015-11-07
T
eemu Mu
r
tola
R
e
move m
i
s
c
.
copyrite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
T
e
e
mu Murt
o
la
Move gmx_omp_nthreads
.
h and
g
mx_thread_af
f
inity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
M
ove PBC enums to
p
b
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mo
v
e ns
.
h and
nsgrid
.
h to
mdli
b
/
commit
|
commitdiff
|
tree
2015-11-05
Mark Abraham
Mo
v
e DD hashing to domd
e
c module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Removed nbnxn ker
n
el blen
d
v
optimization
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Rem
o
ve
re
m
aining scoped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more scoped_ptr
u
se
s
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murtola
A
d
di
t
ional checks for
s
election input
commit
|
commitdiff
|
tree
2015-10-26
T
eemu
M
urtola
Remove some boost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
Teem
u
M
u
rtol
a
Cha
n
ge s
o
me shared_ptrs back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
T
eemu Murtola
Make bash com
p
letions wo
r
k with bash -
-
posix
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
urtola
Silence Pyth
o
n detection
on CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu
M
urtol
a
Merge branch rel
e
ase-5-1 into
maste
r
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murt
o
la
M
i
nor cleanup
i
n
g
mx
i
nse
r
t-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
M
urtol
a
Use AtomsBu
i
lder in
g
mx inse
r
t-molecule
s
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murto
l
a
Use more std::v
e
c
tor for solvat
e
/insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Mur
t
ol
a
Use st
d
:
:
vector for m
a
keEx
c
lusionDistances(
)
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Remove SelectionOptionB
e
h
avior::useDefaultGroups
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Remo
v
ed o
u
tput_env_t, now using gmx_o
u
tput_env_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Move mdoutf a
n
d tr
a
jectory_writing to
m
dlib
commit
|
commitdiff
|
tree
2015-09-27
David van
der Spoel
Remove
d
types/forc
e
r
e
c
.
h from
t
y
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Te
e
mu
M
u
rto
l
a
More legacy
h
eaders to gmxlib/
m
dlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
Mov
e
some
headers from le
g
acyhead
e
rs to mdlib
/
gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Te
e
mu Mu
r
t
o
la
Remove types
/
s
h
ellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Murtola
Co
n
v
e
r
t
calc
_
ve
r
le
t
buf
.
c to C++
commit
|
commitdiff
|
tree
2015-09-18
Te
e
m
u
Murtola
R
e
m
o
v
e
unused macros
.
h includes
(
fix build)
commit
|
commitdiff
|
tree
2015-09-09
R
o
ssen Ap
o
stol
o
v
Converted t
o
pol
o
g
y to C++
.
commit
|
commitdiff
|
tree
2015-09-05
James W
.
B
arnett
V
alidate strings converted to nu
m
bers in mdp files
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
Re
m
o
v
e
O
ptions::isSet()
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
A
dd basic grouping to O
p
tions
commit
|
commitdiff
|
tree
2015-07-23
Teemu Mur
t
ola
Spl
i
t
espresso I/O
ro
u
tines from confio
.
c
p
p
commit
|
commitdiff
|
tree
2015-07-22
Te
e
mu M
u
rtola
S
p
lit g
r
o I/O routines from confi
o
.
c
p
p
commit
|
commitdiff
|
tree
next