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Fixes some memory leaks associated with testing applied forces
2016-10-14
Davi
d
van der Sp
o
el
Fixes some
me
m
ory leaks associated
w
ith testing
applie
d
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
T
e
em
u
Mur
t
o
la
Suppor
t
concu
r
rent t_topology and
g
mx_mt
o
p_
t
u
s
e
commit
|
commitdiff
|
tree
2016-10-05
Teemu
M
urtola
Suppo
r
t
diff
e
r
e
nt key mat
c
hing in Ke
y
ValueTreeTransfor
m
commit
|
commitdiff
|
tree
2016-10-05
Teem
u
Murtola
Merge "Merge br
a
nch
r
elease-5-1 int
o
release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murtola
Fix default
n
i
c
e
l
ev
e
l in mdru
n
-o
n
ly buil
d
commit
|
commitdiff
|
tree
2016-09-16
Ber
k
Hess
Fixed unused
variables in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-07
Teemu Murtola
Clean up
C
Te
s
t t
e
st ma
n
agement
commit
|
commitdiff
|
tree
2016-08-05
Erik Lindahl
Fix proper re
l
ative tol
e
r
an
c
e checking
in testutils
commit
|
commitdiff
|
tree
2016-08-04
Te
e
mu Murtola
Fix/im
p
rove
doc lin
k
s
in
temp
l
ate/README
commit
|
commitdiff
|
tree
2016-08-01
Tee
m
u Murtola
Function to
s
plit delim
i
t
e
d stri
n
gs
commit
|
commitdiff
|
tree
2016-07-14
Te
e
mu Murto
l
a
U
s
e
newer gcc
f
or coverage
commit
|
commitdiff
|
tree
2016-07-01
Mark Abraham
Fix use of _POS
I
X_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
Teemu Murtola
Extract s
t
ring parsi
n
g routines to utility
commit
|
commitdiff
|
tree
2016-06-28
Teemu Murtola
Split up compa
r
e
.
*
commit
|
commitdiff
|
tree
2016-06-27
Tee
m
u
Murtola
Fa
c
t
ory
f
or creating t
_
input
r
ec
commit
|
commitdiff
|
tree
2016-06-04
Erik Lindahl
Check
num
b
er of items read in mdp s
t
atements
commit
|
commitdiff
|
tree
2016-06-01
Teem
u
Murtola
Use C++ r
e
pla
c
ement for md_log
g
i
ng
.
*
commit
|
commitdiff
|
tree
2016-06-01
T
e
emu Murtola
Bas
i
c C+
+
logging i
n
terfa
c
e
commit
|
commitdiff
|
tree
2016-05-31
Teemu
M
urtola
I
m
pr
o
ve make_ndx he
l
p t
e
x
t
commit
|
commitdiff
|
tree
2016-05-24
Tee
m
u M
u
rtola
Te
s
ts for sing
l
e
-rank thread aff
i
n
ity setting
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murt
o
la
Pass
n
u
m
b
er
o
f local threads
t
o
thread a
f
finit
y
commit
|
commitdiff
|
tree
2016-05-21
Teemu
Murtola
Allo
w
cr
e
ating
m
ock Hardwa
r
eTopology objec
t
s
commit
|
commitdiff
|
tree
2016-05-21
Tee
m
u Murtola
Use only
HardwareTopo
l
ogy for
t
h
r
ead affinit
y
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mur
t
ola
M
e
r
g
e
bra
n
ch release-2016
commit
|
commitdiff
|
tree
2016-05-21
Te
e
mu Murtol
a
Bu
m
p version numb
e
rs
f
or 20
1
7 developm
e
nt
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murtola
Support for
OpenCL CI b
u
ilds
commit
|
commitdiff
|
tree
2016-05-05
Tee
m
u Murtola
M
erge br
a
nch
rele
a
se-5-1
commit
|
commitdiff
|
tree
2016-05-05
T
eemu Murtola
Make Sphin
x
build silent for v
e
r
s
ion 1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Szilá
r
d Páll
Remove CUDA host compiler consistency checks
commit
|
commitdiff
|
tree
2016-05-05
Erik Lindahl
Fix SI
M
D dete
c
tio
n
on AMD AVX CPUs
w
/o fma (
m
aste
r
)
commit
|
commitdiff
|
tree
2016-05-05
Erik L
i
nd
a
hl
Avoid all
o
cating heap memor
y
for t
a
bulat
e
d
d
istribution
commit
|
commitdiff
|
tree
2016-05-03
Te
e
mu Murtola
Mark o
p
ti
o
nal input
/
outpu
t
f
i
les in gmx order
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Merge "M
e
rge branch
release-5-1
"
commit
|
commitdiff
|
tree
2016-04-26
R
olan
d
Sc
h
ulz
Fix numerically unsta
b
le Ga
u
ssian test
commit
|
commitdiff
|
tree
2016-04-15
Rola
n
d Schulz
Re
m
ove
i
d
io
m
s dep
r
ec
a
ted in C++11
commit
|
commitdiff
|
tree
2016-03-31
Mark A
b
ra
h
am
A
d
d
test and improved docs for custom che
c
kSequence
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murtola
Mor
e
support
f
or release workflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murtola
Ign
o
re empty GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Szilárd
P
áll
F
i
xed OpenCL
e
/fshif
t
clea
r
k
e
rnel first
i
nvocat
i
on
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murtola
A
d
d
tests for empty
stri
n
gs in refda
t
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtola
Suppo
r
t
re
p
lacing sol
v
ent
in
insert-molecules
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu
M
u
r
tola
Move flags out
of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu M
u
rtola
Remove historical
times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-10
Teem
u
Murtola
S
u
ppor
t
traject
o
ry ana
l
ysis with any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Suppor
t
f
r
ames w
i
th atom subsets in
select
i
ons
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu
Murtol
a
Do not warn abo
u
t missing OpenMP wit
h
GMX_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Teem
u
Mu
r
tola
Report used
d
ef
i
nes in check
-
sour
c
e
commit
|
commitdiff
|
tree
2015-12-17
B
erk
H
ess
R
e
mov
e
d
t
opolog
y
pointers from DD struct
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install baseversio
n
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
urtola
M
o
v
e
ifunc
.
*
to topology
/
commit
|
commitdiff
|
tree
2015-12-09
Tee
m
u Murtola
Split
t
x
td
u
m
p
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-03
T
e
emu Murto
l
a
M
o
ve file
n
m
.
* to co
m
man
d
line
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remov
e
topo
l
ogy -> mdtypes d
e
pendency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
ola
Remove obsolete references to lega
c
y
h
e
a
ders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urt
o
la
Me
r
g
e
r
e
m
aini
n
g leg
a
c
y
he
a
ders/
t
y
pe
s
/ to mdtyp
e
s/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Mur
t
ola
Move ifunc
.
h to
gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Move
f
or
c
e_flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
l
ibgrom
a
cs CMake s
o
urce
file man
a
gem
e
nt cle
a
nup
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urtola
Move ha
r
dware info structs to hardw
a
re/
commit
|
commitdiff
|
tree
2015-11-22
Tee
m
u Murtola
Remove cor
r
elatio
n
f
u
n
ctions -> mdtypes
dep
e
ndency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use v
.
data() instead o
f
&v[0] for C interop
commit
|
commitdiff
|
tree
2015-11-15
Mark Abraham
Mov
e
responsibility for FFT des
c
r
i
ption string
commit
|
commitdiff
|
tree
2015-11-14
Mark Abraha
m
Moved a
l
l coo
l
stuff to
i
ts
o
wn file
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murto
l
a
Move gmx_detect_hardware
.
h
to gmxlib/
commit
|
commitdiff
|
tree
2015-11-11
Tee
m
u Murtola
Support inspecting exp
e
cted error m
e
s
s
ages in
tests
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murt
o
la
Re
m
ove misc
.
co
p
yrite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Tee
m
u
M
urtola
Move gmx_om
p
_nthr
e
ads
.
h
a
nd gmx_thread_affinity
.
h
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu M
u
rt
o
l
a
Move PBC enums to p
b
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murt
o
l
a
Mov
e
n
s
.
h
a
nd nsgrid
.
h to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
M
a
rk Abraham
Mo
v
e DD
h
ashing to domdec module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
Removed
n
bnxn ker
n
el ble
n
d
v o
p
tim
i
za
t
i
o
n
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
u
rtola
Rem
o
ve remaining scoped_ptr
s
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove mo
r
e
s
coped_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
T
eemu
M
urt
o
la
A
dditional checks for selecti
o
n
i
n
pu
t
commit
|
commitdiff
|
tree
2015-10-26
Tee
m
u Murtola
Rem
o
ve
s
ome
b
o
ost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtola
Change some
s
ha
r
e
d_ptrs ba
c
k
t
o unique_ptr
commit
|
commitdiff
|
tree
2015-10-14
Te
e
mu Mur
t
ola
Make bash c
o
mpletions work with bash --posix
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
Silence Python
d
e
tection on CM
a
ke rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
M
e
rge bra
n
ch rele
a
s
e
-5
-
1 into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Mur
t
ola
Minor cl
e
anup i
n
gmx insert-m
o
lecules
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Mu
r
tola
U
se AtomsBuil
d
e
r in g
m
x i
n
sert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
Use mo
r
e st
d
::vector for solvate/insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u
M
urtola
Use std::v
e
ctor
f
o
r
makeE
x
cl
u
sionDistances()
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Mu
r
tola
Remo
v
e Sele
c
t
i
o
n
OptionBe
h
avior::u
s
eDe
f
aultGroup
s
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
Removed
o
utput_env_t, now using gmx_outp
u
t_e
n
v_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teemu M
u
rtola
M
o
v
e
mdo
u
tf and trajectory_writin
g
to mdlib
commit
|
commitdiff
|
tree
2015-09-27
David v
a
n der Spoel
Rem
o
ved types/f
o
rcerec
.
h
f
rom t
y
pedef
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
More legacyhea
d
er
s
to gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murto
l
a
Move so
m
e hea
d
ers f
r
om
legacyheaders
t
o
m
dlib/
g
m
x
lib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
urtola
Remo
v
e
t
yp
e
s/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-19
T
e
em
u
Murtol
a
Convert calc_verletbuf
.
c t
o
C++
commit
|
commitdiff
|
tree
2015-09-18
Teem
u
Murtola
Rem
o
ve unused m
a
cros
.
h incl
u
des (fix build)
commit
|
commitdiff
|
tree
2015-09-09
R
ossen Ap
o
stolov
Converted topology to C
+
+
.
commit
|
commitdiff
|
tree
2015-09-05
James
W
.
Ba
r
n
e
tt
Validate strings converted to numb
e
rs
i
n mdp files
commit
|
commitdiff
|
tree
2015-07-25
T
eemu Mur
t
ola
R
e
move Option
s
::isSet
(
)
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
Add basic gr
o
up
i
n
g
to Opt
i
ons
commit
|
commitdiff
|
tree
2015-07-23
Teemu Murtola
Split espresso I/
O
ro
u
tine
s
from
c
o
nfio
.
c
p
p
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
S
p
lit gro
I
/O rou
t
in
e
s from conf
i
o
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Te
e
mu Mur
t
ola
Sp
l
it g96 I/
O
r
outi
n
es f
r
om con
f
io
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Te
e
m
u Murtola
Move rea
d
_tps_conf
(
) to con
f
io
.
h
commit
|
commitdiff
|
tree
next