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Simplify SIMD compiler flag construction
2016-07-07
Teemu Murto
l
a
Change
ha
n
d
l
ing for
mi
s
sing
releng do
c
s
commit
|
commitdiff
|
tree
2016-05-31
Tee
m
u Murtola
Improve make_ndx h
e
lp text
commit
|
commitdiff
|
tree
2016-05-17
Teemu Murtola
F
i
x s
o
m
e
thread affinity cases
commit
|
commitdiff
|
tree
2016-05-10
Tee
m
u
M
urtola
Ad
d
i
t
ional Jenkins documentation
commit
|
commitdiff
|
tree
2016-05-10
Teemu Murtola
Inc
l
ude releng docu
m
entation to developer gu
i
de
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murtola
Support for O
p
enC
L
CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Merge b
r
anch r
e
lease-5-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
Make Sphinx build sil
e
nt for versio
n
1
.
3+
commit
|
commitdiff
|
tree
2016-05-03
Teemu Murtola
Mark optional i
n
put/output files in gmx order
commit
|
commitdiff
|
tree
2016-04-28
Teem
u
Murtola
Use HardwareT
o
po
l
ogy t
o
s
e
t n
t
hr
e
ads_hw_a
v
ail
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtol
a
Remove gmx_hw_info_
t
::nco
r
e
commit
|
commitdiff
|
tree
2016-04-27
Teem
u
M
urt
o
l
a
Improve release workflow test
i
ng
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mu
r
tola
D
isable multiple ranks for
n
on-
M
P
I u
n
it tests
commit
|
commitdiff
|
tree
2016-04-27
Teemu
M
u
r
tola
Fix
i
ssu
e
s with fail
i
ng thread affinit
y
setting
commit
|
commitdiff
|
tree
2016-04-27
Teemu Mur
t
o
l
a
M
erge
"Merg
e
branch release-5-1"
commit
|
commitdiff
|
tree
2016-04-18
T
e
e
m
u
Murtola
Ma
k
e thread affi
n
it
y
failures
al
w
ays end up in log
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murt
o
la
M
a
ke inc
l
u
d
esorte
r
.
py
w
ork
with Doxyge
n
1
.
8
.
10+
commit
|
commitdiff
|
tree
2016-03-30
Teemu Murtol
a
Fix err
o
r r
e
porting for documentati
o
n build
commit
|
commitdiff
|
tree
2016-03-28
Teemu Murtola
More support for release workflow
commit
|
commitdiff
|
tree
2016-03-26
Teemu Mu
r
tola
Ignore
e
m
pty GM
X
LIB
commit
|
commitdiff
|
tree
2016-03-14
T
e
emu
M
urtola
Add
t
e
s
t
s
f
or empty strings
i
n
refd
a
ta
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murtola
Support replac
i
ng sol
v
ent in in
s
ert-molecules
commit
|
commitdiff
|
tree
2016-02-01
Tee
m
u Mur
t
ola
Handle pdbinfo in Atom
s
Builde
r
commit
|
commitdiff
|
tree
2016-01-28
Teemu M
u
r
t
o
la
U
p
d
a
te bui
l
d
s
cripts to r
e
leng chang
e
s
commit
|
commitdiff
|
tree
2016-01-24
Teemu Murtola
D
o
cument limi
t
a
tions on
3
2-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
Teem
u
Murtola
Make GMX_MPI al
w
ays defined t
o
0/1
commit
|
commitdiff
|
tree
2016-01-12
Tee
m
u
Murt
o
l
a
Move flags out of t_t
r
x
frame
commit
|
commitdiff
|
tree
2016-01-12
Teemu
M
urtola
R
e
move historical times f
r
om
t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
T
e
em
u
Mur
t
ola
Support
p
a
s
s
ing t
a
rball M
D
5 for webp
a
ge build
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtol
a
Remo
v
e vmdplugin from
t_tr
x
frame
commit
|
commitdiff
|
tree
2016-01-11
Teemu Mu
r
to
l
a
C
onver
t
m
o
re config
.
h defines to
0
/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Suppo
r
t tra
j
e
c
to
r
y analysis with any atom subs
e
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rt
o
la
Support
frames wit
h
atom subset
s
in
se
l
e
c
tion
s
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Sup
p
or
t
arbit
r
ary subse
t
trajectories in pos
c
a
lc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Mak
e
file names in
f
atal
e
r
r
o
r messa
g
e
s more robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rtola
Do not warn about
missing
OpenMP wi
t
h GMX_G
P
U=OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
More config
.
h
m
acr
o
s
to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
Convert some
confi
g
.
h ma
c
r
o
s
t
o
use 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu
Murtola
Update packag
i
ng build
commit
|
commitdiff
|
tree
2015-12-31
Teem
u
M
u
r
tola
Report
u
sed defines in chec
k
-
s
ource
commit
|
commitdiff
|
tree
2015-12-29
Teemu Mu
r
tola
Packag
i
ng build script
f
or web
s
ite
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Redu
c
e inputrec
.
h
d
epe
n
dencie
s
commit
|
commitdiff
|
tree
2015-12-27
Teem
u
Murtola
I
m
prove text writing in
help o
u
tput
commit
|
commitdiff
|
tree
2015-12-27
Te
e
m
u
Murto
l
a
Source
packaging w
i
th new releng
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u
M
u
rtola
F
urther vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
T
e
emu M
u
rtola
C
l
e
an up
v
ec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Tee
m
u Mur
t
ola
Add functiona
l
i
t
y t
o
Tex
t
Writer
commit
|
commitdiff
|
tree
2015-12-20
T
e
emu Mu
r
tola
Fix m
o
st
w
ar
n
i
ngs wit
h
Doxygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teem
u
M
urtola
Update
v
ersi
o
ning for new sche
m
e
commit
|
commitdiff
|
tree
2015-12-16
Teemu Murtola
Move calcgrid
.
* to
fft/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
Murtol
a
Move main
.
*, s
p
litter
.
*, gmx_omp_nthreads
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
M
o
v
e readi
n
p
.
* and
w
arninp
.
* to
f
i
leio/
commit
|
commitdiff
|
tree
2015-12-15
T
e
e
m
u Murt
o
l
a
Move h
a
rdware
d
etection t
o
h
ardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mur
t
ola
Move some mdrun code out o
f
g
m
xlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
M
o
ve gpu_utils
e
tc
.
out of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murt
o
la
I
n
stall basev
e
rsion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Create separate module f
o
r
tr
a
j
e
ctory data
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtol
a
M
ove disre
.
* and orires
.
* t
o
listed-
f
o
r
c
es
/
commit
|
commitdiff
|
tree
2015-12-12
T
e
emu M
u
rtol
a
Move ifunc
.
* to topology/
commit
|
commitdiff
|
tree
2015-12-12
T
eem
u
Murtola
Move put_atoms_in_bo
x
_omp(
)
to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teem
u
Murto
l
a
Remove topology -> fileio dependenc
y
commit
|
commitdiff
|
tree
2015-12-11
Teemu Murtola
Merge "Merge branch
'origin/release-5-1
'
"
commit
|
commitdiff
|
tree
2015-12-09
Te
e
mu
M
urtola
Split txtd
u
m
p
.
*, pa
r
t 2
commit
|
commitdiff
|
tree
2015-12-09
Teemu
Murtola
Split txtdump
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
T
e
e
mu Murto
l
a
Move str
d
b
.
*
to
u
t
i
lity/
commit
|
commitdiff
|
tree
2015-12-03
Teemu
M
urto
l
a
Move filenm
.
*
to com
m
a
n
dline
commit
|
commitdiff
|
tree
2015-12-02
T
e
emu Murtola
Split
fi
l
enm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Remo
v
e topo
l
ogy -
>
mdtype
s
depen
d
en
c
y
commit
|
commitdiff
|
tree
2015-11-30
T
ee
m
u Mur
t
ola
Remove o
b
solete referen
c
es to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
erge
r
e
m
aining legacyheaders/types/ to mdt
y
pes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
M
o
v
e
ifunc
.
h to
gmx
l
ib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move force_fl
a
gs
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu
Murtola
l
i
bgromacs CMake source file man
a
gement
cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
Move hardware info
structs to hard
w
are/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Clean up some se
l
e
c
t
i
on
code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murto
l
a
Move
p
recision
d
ete
c
tion s
y
m
b
ols to basev
e
rsion
.
*
commit
|
commitdiff
|
tree
2015-11-22
T
e
emu Murtola
Rem
o
ve correlationfunctions
-
> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-21
T
e
emu Murtola
Use v
.
data() instead of &v[0]
f
or C inter
o
p
commit
|
commitdiff
|
tree
2015-11-15
T
eemu Murtola
Add
EnumOp
t
i
o
n wit
h
support for proper enum types
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murto
l
a
Fix
r
eport
i
n
g
o
f
u
n
u
s
ed cycle suppr
e
ssi
o
ns
commit
|
commitdiff
|
tree
2015-11-14
Te
e
m
u
Murtola
Move network
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move gmx_ga2l
a
.
h to
d
omdec/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu
Mu
r
t
o
la
Remove
t
_co
m
mrec
dependency from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murtola
Move gmx_detect_h
a
rdware
.
h
t
o gmxlib/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Move
nonbond
e
d
.
h to gmxlib/non
b
onded/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
Let users build wit
h
ou
t
compi
l
er wa
r
ni
n
gs
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu
M
urtola
M
e
rge
t
y
pes/ns
g
rid
.
h i
n
to nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
R
eport unused
c
yc
l
e suppressi
o
ns
commit
|
commitdiff
|
tree
2015-11-11
Te
e
mu Murtola
Sup
p
or
t
i
n
spectin
g
ex
p
ected error messag
e
s in tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Remove bu
i
ld
s
ys
t
em for boost
commit
|
commitdiff
|
tree
2015-11-10
T
eemu Murto
l
a
Remove rem
a
i
n
i
ng boost depe
n
de
n
cie
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
R
emove misc
.
c
opyrite
.
h functio
n
s
commit
|
commitdiff
|
tree
2015-11-07
T
eemu
Murtola
Mo
v
e gm
x
_
o
mp_
n
thr
e
ads
.
h and
g
mx_threa
d
_
a
f
finity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu M
u
rtol
a
Move PBC
enums to
p
bc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Tee
m
u
M
urtola
Move ns
.
h and nsgrid
.
h t
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mur
t
ola
Move force
.
h and vs
i
te
.
h i
n
to
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
T
e
emu Murtol
a
Move types
/
rg
b
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-04
Teem
u
Murt
o
la
Merge "Merge branch rele
a
se-
5
-1"
commit
|
commitdiff
|
tree
2015-11-03
Teemu
Murtola
Update b
u
il
d
scripts t
o
mat
c
h releng refactori
n
g
commit
|
commitdiff
|
tree
2015-11-02
Teemu Mur
t
ola
Replace boost::exception_ptr
w
ith std::exception_
p
tr
commit
|
commitdiff
|
tree
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