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Version 2016.4
2017-04-06
T
eemu M
u
r
tola
Fix memo
r
y access issues in gmx solvate
commit
|
commitdiff
|
tree
2017-03-11
Teemu Murtola
Update copyright year for g
m
x -ve
r
sion
commit
|
commitdiff
|
tree
2016-12-10
Te
e
mu
M
u
r
tola
Build
sc
r
ipts for improved release
w
orkflow
commit
|
commitdiff
|
tree
2016-12-08
T
e
emu Murtola
Fix possibl
e
memory error with long
s
electi
o
ns
commit
|
commitdiff
|
tree
2016-12-07
Teemu
M
urtola
Fi
x
use of
p
o
s
it
i
o
n
variables with plus/merge
commit
|
commitdiff
|
tree
2016-11-29
Teemu Murtola
A
dditional
selection
h
el
p
commit
|
commitdiff
|
tree
2016-10-05
Te
e
mu Murtola
Me
r
ge "Merge branc
h
release-5-1 into rel
e
ase-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Murt
o
l
a
F
i
x default nice level in m
d
r
un-o
n
ly bu
i
ld
commit
|
commitdiff
|
tree
2016-08-04
T
e
em
u
Murtol
a
Fix/impr
o
ve doc links in template/R
E
A
DME
commit
|
commitdiff
|
tree
2016-07-07
Teemu M
u
rtola
C
hange h
a
n
dling fo
r
missin
g
rele
n
g
d
ocs
commit
|
commitdiff
|
tree
2016-05-31
T
eemu Murtola
I
m
prov
e
m
a
k
e_ndx h
e
l
p
text
commit
|
commitdiff
|
tree
2016-05-17
Teemu Murtol
a
Fix some thread affinity cases
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Add
i
tional Jenkins
documentation
commit
|
commitdiff
|
tree
2016-05-10
T
e
emu Murt
o
la
Include
r
eleng do
c
u
me
n
t
a
tion to developer
guide
commit
|
commitdiff
|
tree
2016-05-08
Teem
u
Murto
l
a
Support for Open
C
L CI
b
ui
l
ds
commit
|
commitdiff
|
tree
2016-05-05
T
e
emu Mu
r
tola
Merge branch release-5-1
commit
|
commitdiff
|
tree
2016-05-05
T
e
emu
Murtola
Mak
e
S
p
hinx
b
uild sile
n
t for ver
s
ion 1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu M
u
rtola
Mark op
t
ional input/outpu
t
file
s
i
n
gmx ord
e
r
commit
|
commitdiff
|
tree
2016-04-28
Tee
m
u Murtol
a
Use
HardwareTopo
l
o
gy to
s
et nt
h
re
a
ds_h
w
_ava
i
l
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Remove gmx_hw
_
info_t::nco
r
e
commit
|
commitdiff
|
tree
2016-04-27
Teemu
M
urtol
a
Improve releas
e
wor
k
flow testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murt
o
la
Disa
b
l
e
m
u
ltiple ranks for non-MP
I
unit tests
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Fix issues wi
t
h
faili
n
g thr
e
a
d affinity setting
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murtola
Merge "Merge branch release-5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu Murtola
Make
t
hrea
d
affinity failur
e
s a
l
ways en
d
up
in log
commit
|
commitdiff
|
tree
2016-03-30
Te
e
mu Murtola
Make includesor
t
er
.
py
w
ork with Doxyge
n
1
.
8
.
1
0
+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtola
Fix error rep
o
rting
f
o
r
documentation
b
ui
l
d
commit
|
commitdiff
|
tree
2016-03-28
T
eemu Murtola
More support for re
l
e
a
se workf
l
ow
commit
|
commitdiff
|
tree
2016-03-26
Teemu M
u
rtola
Ignore empt
y
GMXLIB
commit
|
commitdiff
|
tree
2016-03-14
Teem
u
M
u
r
tola
Add
tests for empty strings in
r
e
f
da
t
a
commit
|
commitdiff
|
tree
2016-03-13
T
eem
u
Murt
o
la
Su
p
port replacing solv
e
nt in insert-mo
l
e
cu
l
es
commit
|
commitdiff
|
tree
2016-02-01
T
eemu
M
u
rtola
Hand
l
e pdbinfo in Ato
m
sBu
i
ld
e
r
commit
|
commitdiff
|
tree
2016-01-28
Tee
m
u
Murtola
Update
b
u
ild scrip
t
s to releng c
h
anges
commit
|
commitdiff
|
tree
2016-01-24
Teem
u
Murt
o
la
Document limitat
i
ons on 32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murto
l
a
Make GMX_MPI always defined
t
o 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mu
r
tola
M
o
ve flags ou
t
o
f
t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murto
l
a
Remove historic
a
l times from t_trxf
r
ame
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Support
p
assin
g
tar
b
a
l
l MD5 for webpag
e
bui
l
d
commit
|
commitdiff
|
tree
2016-01-12
T
e
e
mu Murtol
a
Remove vm
d
plugi
n
f
rom t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-11
Teem
u
Murtola
C
o
nvert more conf
i
g
.
h d
e
fine
s
to 0/1
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Murtola
Support trajecto
r
y
a
nalysis
w
i
t
h any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
r
t
ola
Su
p
port fra
m
es
wit
h
a
tom subsets
i
n select
i
ons
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u Mur
t
ola
S
u
ppor
t
arbitrary subset trajectories in posc
a
lc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rtola
Make f
i
le n
a
mes in
fatal error mess
a
ges mor
e
robus
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do not warn about missing
O
p
e
n
M
P w
i
th GMX_
G
PU=O
F
F
commit
|
commitdiff
|
tree
2016-01-10
Teemu
Murtola
More confi
g
.
h macr
o
s
to
0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Conver
t
some
c
onfig
.
h macros
t
o
use 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu Murtola
Update packagin
g
b
u
i
l
d
commit
|
commitdiff
|
tree
2015-12-31
Te
e
mu Murtola
Report
used defi
n
e
s in c
h
eck-sour
c
e
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Packaging build script for we
b
s
i
t
e
commit
|
commitdiff
|
tree
2015-12-29
T
eemu Murtola
Reduce inputre
c
.
h
depe
n
dencies
commit
|
commitdiff
|
tree
2015-12-27
Te
e
mu M
u
rtola
Improve t
e
x
t writing
i
n hel
p
output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Sour
c
e packaging with n
e
w
releng
commit
|
commitdiff
|
tree
2015-12-27
T
e
emu Murtola
F
u
r
t
her vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
T
e
em
u
Mu
r
t
ola
C
l
e
an
up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu Mur
t
o
l
a
Add functionality to T
e
xt
W
riter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Mur
t
ola
Fi
x
m
o
st
wa
r
nings with
Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Mur
t
o
l
a
Update ver
s
i
oning for new scheme
commit
|
commitdiff
|
tree
2015-12-16
Teemu Murtola
Mov
e
calcgrid
.
* to
f
ft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
u
rtola
Move
m
ain
.
*, splitter
.
*, gmx_o
m
p_nthreads
.
* to
mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move readin
p
.
*
an
d
warn
i
np
.
*
to fil
e
io/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
l
a
M
o
v
e
hardware detection to har
d
ware/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu
M
urtola
Mov
e
so
m
e
m
dr
u
n code
o
ut of
gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murt
o
la
Move gpu_utils
e
tc
.
o
u
t of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
T
eemu Mur
t
ola
Install b
a
sever
s
ion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murt
o
la
Create separate mo
d
ule for
tra
j
ector
y
data
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
urtol
a
M
o
ve disre
.
* and or
i
res
.
* to listed-for
c
es/
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Murtola
Move ifunc
.
*
to to
p
ology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Move put
_
atoms_in_box_omp() to s
i
m
_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
T
e
emu M
u
rtola
Remove topology -
>
fil
e
io depe
n
dency
commit
|
commitdiff
|
tree
2015-12-11
Teemu
M
urtola
Merge "
M
erge bra
n
ch 'origin/release-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu M
u
rtola
Split txtdump
.
*
, part 2
commit
|
commitdiff
|
tree
2015-12-09
T
e
emu
Mur
t
ola
S
plit txtd
u
mp
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
Tee
m
u M
u
rtola
Move strdb
.
* t
o
u
ti
l
ity/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move filenm
.
* t
o
co
m
m
a
n
d
line
commit
|
commitdiff
|
tree
2015-12-02
Teem
u
M
urt
o
la
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
Remove topology -> m
d
types depende
n
cy
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
ola
Rem
o
ve obsolete
r
eferences to
legac
y
headers/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
Mer
g
e re
m
a
ini
n
g legac
y
hea
d
ers/t
y
pe
s
/ t
o
mdty
p
e
s/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
tola
Move ifunc
.
h
to gm
x
lib
commit
|
commitdiff
|
tree
2015-11-30
T
eemu
M
urtola
M
ove f
o
rce_fla
g
s
.
h to
md
l
ib/
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murto
l
a
l
i
b
g
romacs
C
Make
s
our
c
e
file managem
e
nt cleanup
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Mu
r
tola
M
ove hardwa
r
e info structs to
h
ardware
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Clean up some se
l
ection code
commit
|
commitdiff
|
tree
2015-11-23
Te
e
mu Murto
l
a
Move
p
recision detection symb
o
ls to ba
s
eve
r
sion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu Murto
l
a
Remove correlati
o
nfunctions -
>
m
d
t
ypes depend
e
ncy
commit
|
commitdiff
|
tree
2015-11-21
Teemu
Murtol
a
Use v
.
data() in
s
tead of &v[0] for C interop
commit
|
commitdiff
|
tree
2015-11-15
T
eemu Murtola
A
d
d EnumOpti
o
n with su
p
port
for pro
p
er
e
num
t
ypes
commit
|
commitdiff
|
tree
2015-11-15
Teemu Mur
t
ola
Fix reporting
of u
n
used cycle su
p
pressions
commit
|
commitdiff
|
tree
2015-11-14
T
eemu Murtola
Move netw
o
r
k
.
h to gmxli
b
/
commit
|
commitdiff
|
tree
2015-11-14
T
eemu Murtola
M
o
v
e gm
x
_ga2la
.
h to
d
o
mdec/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mu
r
tola
Remove t_comm
r
e
c depende
n
cy
f
rom cmdl
i
neinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtola
Move gmx_detect_hardwa
r
e
.
h
to gmxlib
/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Move nonbonded
.
h to gmxlib/nonb
o
nd
e
d/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
L
et
us
e
rs buil
d
withou
t
compiler
wa
r
nings
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
Murtola
Me
r
ge t
y
pes/nsgrid
.
h into
n
sgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtol
a
R
ep
o
rt unused cycle
supp
r
ess
i
ons
commit
|
commitdiff
|
tree
2015-11-11
Te
e
mu Murt
o
la
Sup
p
ort inspect
i
ng expected error messages
i
n tes
t
s
commit
|
commitdiff
|
tree
2015-11-11
Teemu M
u
rt
o
la
Remove bui
l
d s
y
stem for boost
commit
|
commitdiff
|
tree
2015-11-10
T
e
e
m
u
M
urtol
a
R
e
move remai
n
i
n
g
b
o
ost depe
n
denci
e
s
commit
|
commitdiff
|
tree
next