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Fix membed with partial revert of 29943f
2016-07-07
Teemu Murtola
Ch
a
nge handling for missin
g
releng do
c
s
commit
|
commitdiff
|
tree
2016-05-31
Teemu Murtola
Improve
make
_
ndx h
e
lp te
x
t
commit
|
commitdiff
|
tree
2016-05-17
T
e
emu
M
u
rto
l
a
F
ix some thread affinity
c
a
ses
commit
|
commitdiff
|
tree
2016-05-10
Teemu
Murtola
Additional Jenkins documenta
t
i
on
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Inclu
d
e
re
l
eng
documentati
o
n to develo
p
er guid
e
commit
|
commitdiff
|
tree
2016-05-08
T
ee
m
u Murtola
Su
p
p
o
r
t for Ope
n
CL CI builds
commit
|
commitdiff
|
tree
2016-05-05
T
eemu Murtola
Merge b
r
anc
h
r
e
le
a
se-5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu Mur
t
ola
Make Sphinx build silent for v
e
r
sio
n
1
.
3
+
commit
|
commitdiff
|
tree
2016-05-03
Tee
m
u Mu
r
tola
Mark option
a
l
i
nput/outp
u
t file
s
in gmx order
commit
|
commitdiff
|
tree
2016-04-28
T
e
emu Murtola
Use H
a
rdwareTop
o
logy to set
n
threads_hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Remove gmx_hw_info
_
t::ncor
e
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murto
l
a
Improv
e
r
e
le
a
se w
o
r
kf
l
ow testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu M
u
r
t
ola
D
i
sable multipl
e
ranks f
o
r
n
o
n-MP
I
unit test
s
commit
|
commitdiff
|
tree
2016-04-27
Teem
u
Murto
l
a
Fix issues with faili
n
g thread a
f
finit
y
setting
commit
|
commitdiff
|
tree
2016-04-27
Tee
m
u
Murtola
M
e
r
ge
"M
e
r
ge branch release-5-1"
commit
|
commitdiff
|
tree
2016-04-18
Teemu
Mu
r
t
o
la
Make thread
a
ffinity failur
e
s always e
n
d up in log
commit
|
commitdiff
|
tree
2016-03-30
T
eemu Murtola
Make includesorte
r
.
py wor
k
with Doxygen 1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Mu
r
tol
a
Fix err
o
r reporting for do
c
umen
t
ati
o
n build
commit
|
commitdiff
|
tree
2016-03-28
Teemu
Mu
r
tola
M
ore supp
o
r
t
for release workflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Murtola
Ignore empty GMXLIB
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murtola
A
d
d tests for e
m
p
ty string
s
in refdat
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtol
a
Sup
p
ort replacing solvent in insert-molecules
commit
|
commitdiff
|
tree
2016-02-01
T
eemu Mur
t
ola
Han
d
l
e
pdbinfo
in Atom
s
Bu
i
lder
commit
|
commitdiff
|
tree
2016-01-28
Te
e
mu Murt
o
la
Upd
a
te bu
i
ld
s
c
r
i
pts to r
e
leng change
s
commit
|
commitdiff
|
tree
2016-01-24
Teemu Murto
l
a
Docum
e
nt
l
imitations on 32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
T
eemu
M
u
r
tola
Make GMX_MPI alway
s
defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu
Murtola
Move flags out of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Murtola
Remove historical times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u Murt
o
la
Support passi
n
g
t
arball
M
D5 f
o
r
webpage build
commit
|
commitdiff
|
tree
2016-01-12
Teemu
Murtola
R
emove vmdplugin from t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-11
Teemu Mu
r
tola
Conve
r
t
m
ore config
.
h defines to 0/1
commit
|
commitdiff
|
tree
2016-01-10
T
e
e
m
u Murtola
Support tr
a
jectory analysis with
a
ny atom subse
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtol
a
Sup
p
ort frames wit
h
at
o
m
s
u
bsets in
s
el
e
c
tions
commit
|
commitdiff
|
tree
2016-01-10
T
ee
m
u Murtola
Support a
r
bitrary s
u
b
s
et tr
a
je
c
tories in poscal
c
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu
Murtola
Make fil
e
names in fatal
e
rror
me
s
s
a
ge
s
mo
r
e robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do not warn abou
t
m
i
ss
i
ng
OpenMP with
G
MX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
T
eemu
Murtola
More config
.
h macros
to 0
/
1
commit
|
commitdiff
|
tree
2016-01-10
Te
e
m
u Murtola
Convert
s
o
me confi
g
.
h m
a
cros to use 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu Murtola
Update pac
k
a
ging build
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtola
Report
u
sed defines in check-
s
o
u
rce
commit
|
commitdiff
|
tree
2015-12-29
Teem
u
Murtola
Packaging bu
i
ld script
f
or we
b
s
ite
commit
|
commitdiff
|
tree
2015-12-29
Te
e
mu Murtola
R
e
duce
inp
u
trec
.
h dependencies
commit
|
commitdiff
|
tree
2015-12-27
Teemu
Murt
o
la
Imp
r
ove text writing in
help ou
t
put
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Sourc
e
p
a
cka
g
ing
w
i
th new releng
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u Murtola
Further vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Teemu Mur
t
ola
C
l
ean up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu Mu
r
t
o
la
Add fun
c
tionality to TextWr
i
ter
commit
|
commitdiff
|
tree
2015-12-20
T
e
emu Murtola
Fix most warnings with Doxyge
n
1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtola
Update
v
er
s
ion
i
ng for new sch
e
me
commit
|
commitdiff
|
tree
2015-12-16
T
eemu Murtola
Mo
v
e calcgrid
.
*
t
o fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu M
u
rto
l
a
M
o
ve main
.
*, spl
i
tter
.
*
,
gmx_omp
_
n
thre
a
ds
.
* to m
d
lib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Move readinp
.
* an
d
warninp
.
*
to
fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
to
l
a
Move hardwar
e
det
e
ction to
hardware/
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u Mur
t
ola
Move
s
o
me mdrun co
d
e out
o
f gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mur
t
ola
Move
g
pu_utils etc
.
o
u
t of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install basever
s
io
n
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murto
l
a
Crea
t
e separate module for tra
j
ectory data
commit
|
commitdiff
|
tree
2015-12-12
T
eem
u
Murtol
a
Move disre
.
* an
d
ori
r
es
.
* to listed-forces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
urtol
a
Move ifunc
.
* to
topology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu
Murtola
Move put_atoms
_
in_box_o
m
p
(
)
to sim_
u
til
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
R
e
move topology
-
> fileio dependen
c
y
commit
|
commitdiff
|
tree
2015-12-11
Te
e
mu Murtola
Merge "M
e
rge
branch 'origin/
r
ele
a
se-
5
-1'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu M
u
rtola
S
p
lit txt
d
u
m
p
.
*,
part
2
commit
|
commitdiff
|
tree
2015-12-09
T
e
e
mu Murtola
Split txtdump
.
*
, part 1
commit
|
commitdiff
|
tree
2015-12-03
T
eemu M
u
r
t
o
l
a
Move str
d
b
.
* to utility
/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move f
i
lenm
.
* to
c
omm
a
ndline
commit
|
commitdiff
|
tree
2015-12-02
Te
e
mu Murtola
Split fil
e
n
m
.
*
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murt
o
la
Remove topo
l
ogy -
>
m
d
types
d
ependen
c
y
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtol
a
Rem
o
ve
o
bsolete re
f
e
r
ences to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Mur
t
ola
Merge r
e
m
a
i
n
i
ng
legacyhe
a
ders/types/ to md
t
ypes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move if
u
n
c
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Mu
r
tol
a
M
ove force
_
flags
.
h
to md
l
ib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
l
i
bgromac
s
C
Make source file ma
n
age
m
ent clean
u
p
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u M
u
rtola
M
ove
hardwa
r
e
info
s
tru
c
ts
t
o hardwar
e
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
C
le
a
n up some selection code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtola
Move
p
recision detecti
o
n
symbols to baseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu Mur
t
ola
Remove correlationfunctions -> mdtypes depen
d
e
n
cy
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use
v
.
data() ins
t
e
a
d
of &v[
0
] fo
r
C int
e
ro
p
commit
|
commitdiff
|
tree
2015-11-15
Teemu
Mur
t
o
l
a
A
dd En
u
mOption w
i
t
h
s
upport f
o
r prop
e
r
e
num t
y
pes
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Fix reporting o
f
unused
cycle
suppres
s
ions
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move n
e
two
r
k
.
h t
o
g
mxlib
/
commit
|
commitdiff
|
tree
2015-11-14
T
e
emu Mu
r
t
o
l
a
Move gmx
_
ga2la
.
h to domdec/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
M
u
r
t
ola
Remove t_co
m
m
r
ec depe
n
dency
f
rom cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Mov
e
gmx_
d
etec
t
_hardware
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murtola
Move nonb
o
nd
e
d
.
h to gmxlib/
n
onbo
n
d
ed/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urt
o
la
L
et use
r
s bui
l
d
without compiler w
a
r
n
ings
commit
|
commitdiff
|
tree
2015-11-13
T
e
e
mu Murtola
Merge types/ns
g
r
i
d
.
h
i
nto ns
g
rid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtola
Report u
n
u
s
ed cycl
e
suppressions
commit
|
commitdiff
|
tree
2015-11-11
Teemu Mu
r
t
ola
Supp
o
rt ins
p
ec
t
i
ng ex
p
ected error me
s
sages in tests
commit
|
commitdiff
|
tree
2015-11-11
Te
e
mu Murtola
Remove
bu
i
ld
system
f
or boost
commit
|
commitdiff
|
tree
2015-11-10
T
e
emu Murto
l
a
Remove remain
i
ng
b
oost depen
d
encie
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
R
emo
v
e
misc
.
c
o
p
y
r
ite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Tee
m
u
Murtol
a
Move gmx_om
p
_nthread
s
.
h and gmx_thread_affinity
.
h t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
T
eemu Mu
r
tola
Move PBC enums to p
b
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
Te
e
mu Murto
l
a
Mo
v
e ns
.
h and nsg
r
id
.
h
t
o mdli
b
/
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
M
o
v
e force
.
h
a
n
d vsite
.
h
i
nt
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu
Murtola
Move types/rg
b
.
h
to
f
ileio/
commit
|
commitdiff
|
tree
2015-11-04
Teemu
Mu
r
tola
Merge
"
Merge bran
c
h
r
e
lease-5-
1
"
commit
|
commitdiff
|
tree
2015-11-03
Teemu
Murtola
Update build scrip
t
s to match
r
e
l
e
ng refactoring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace boost
:
:exception_p
t
r with s
t
d::except
i
on_ptr
commit
|
commitdiff
|
tree
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