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Fix MPI_IN_PLACE test
2016-02-01
Teemu Murtola
Handle pd
b
in
f
o in Atom
s
Bu
i
lder
commit
|
commitdiff
|
tree
2016-01-28
Te
e
mu
Murtola
Update build scri
p
ts to releng chan
g
e
s
commit
|
commitdiff
|
tree
2016-01-24
Teemu Mur
t
ola
Document limitations on 32-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
T
e
e
mu Murtola
Make GMX_
M
PI
always defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murto
l
a
Move flags out
of t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
T
e
e
mu
Murtola
Remo
v
e
historic
a
l times
fro
m
t
_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Support passing tarball MD5 f
o
r webpage build
commit
|
commitdiff
|
tree
2016-01-12
T
eemu
M
urt
o
la
R
emove v
m
dplugin
f
rom t_tr
x
f
r
ame
commit
|
commitdiff
|
tree
2016-01-11
Teemu Murtola
Convert more conf
i
g
.
h
d
efines
to 0
/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
upp
o
r
t
trajec
t
ory a
n
al
y
sis
w
ith any atom
subse
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
ur
t
o
la
S
upport frames wit
h
a
t
o
m s
u
bsets
in se
l
e
ctions
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
u
pport
a
rbitrary subset traject
o
r
i
e
s in po
s
calc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu Murto
l
a
Make fi
l
e names in fatal e
r
ror messages
m
ore robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do not warn about
missing OpenMP with GMX_G
P
U=
O
FF
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Murtola
Mor
e
c
o
nfig
.
h ma
c
ros to
0
/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
C
onvert some confi
g
.
h macros to us
e
0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu Murtola
Update
packagi
n
g
b
uild
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtol
a
Report use
d
d
efin
e
s in check-source
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Packaging b
u
ild script for web site
commit
|
commitdiff
|
tree
2015-12-29
Teemu M
u
r
tola
R
e
duc
e
inp
u
trec
.
h
d
e
p
endencies
commit
|
commitdiff
|
tree
2015-12-27
T
e
emu
M
urtola
Improv
e
text writing in help output
commit
|
commitdiff
|
tree
2015-12-27
T
e
e
m
u
M
u
rtola
S
ource pac
k
aging with new releng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Further ve
c
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Teemu Mu
r
t
ol
a
Clean up
v
ec
.
h
commit
|
commitdiff
|
tree
2015-12-24
T
eemu Murtola
A
dd functionality to T
e
xtWr
i
ter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Mu
r
tola
Fi
x
most warnin
g
s with D
o
xy
g
e
n
1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu
M
urtola
U
p
date versioning for n
e
w
s
che
m
e
commit
|
commitdiff
|
tree
2015-12-16
T
e
emu
Murtola
Move calc
g
rid
.
*
t
o f
f
t
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Move mai
n
.
*, splitter
.
*
, gm
x
_omp_nthreads
.
* to m
d
lib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tola
Move readinp
.
*
a
n
d
warninp
.
* to fil
e
i
o/
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u Murto
l
a
Move hardw
a
re
detection to har
d
ware
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
to
l
a
Move s
o
me m
d
run code ou
t
of
g
m
x
lib/
commit
|
commitdiff
|
tree
2015-12-15
Teem
u
M
urtola
Move gpu_utils etc
.
o
ut
o
f gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
In
s
t
all base
v
ers
i
on
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Create s
e
parat
e
modul
e
for traject
o
ry data
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Mu
r
tola
Move d
i
sre
.
* a
n
d
orires
.
*
t
o
listed-forc
e
s/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
M
ove ifunc
.
* t
o
topology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mur
t
ol
a
M
o
ve p
u
t
_atoms_in_box_omp() to
sim_ut
i
l
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murto
l
a
Remov
e
t
o
pology -
>
fileio dependency
commit
|
commitdiff
|
tree
2015-12-11
Teemu M
u
r
t
ola
M
e
rge "
M
er
g
e branch '
o
rigin/release-5-1'
"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split txtdump
.
*, par
t
2
commit
|
commitdiff
|
tree
2015-12-09
Teemu
Murtola
Split txtdump
.
*, pa
r
t
1
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtol
a
Move strd
b
.
* to u
t
ilit
y
/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Mur
t
ola
Move filenm
.
* to c
o
mman
d
line
commit
|
commitdiff
|
tree
2015-12-02
Tee
m
u Mur
t
ola
Split
f
ilenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Rem
o
ve topology -> mdtypes dependen
c
y
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
R
emove obs
o
lete reference
s
to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Merge re
m
aining legacyheaders/type
s
/ to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtol
a
Move
i
f
unc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
T
e
em
u
Murtola
Mo
v
e
force_flags
.
h
t
o
m
d
lib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
libgroma
c
s CMake source file management cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rto
l
a
Move hardw
a
re info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Clean up
some selection
c
o
d
e
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtol
a
M
o
v
e
pr
e
cisi
o
n detection symbol
s
to b
a
seversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu
M
urt
o
l
a
Remove correlationfunctio
n
s
-> mdty
p
es d
e
pendency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtola
Use v
.
d
a
t
a
() instead of &v[0] for C interop
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u Mu
r
tola
Add EnumOption with support for
p
rope
r
enum types
commit
|
commitdiff
|
tree
2015-11-15
Tee
m
u Murtola
Fix reportin
g
of un
u
sed cycle suppres
s
ions
commit
|
commitdiff
|
tree
2015-11-14
Te
e
m
u
M
u
rto
l
a
Mov
e
network
.
h to
g
mxlib/
commit
|
commitdiff
|
tree
2015-11-14
Tee
m
u
M
u
rtola
Move gmx_ga2la
.
h to domdec/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Remove
t
_
c
ommrec depen
d
ency
from cm
d
l
i
neinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Move gmx_detec
t
_hardware
.
h to gmxl
i
b/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mur
t
ola
Move nonbonded
.
h to gmxlib/nonbonded
/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Let users build
w
itho
u
t com
p
iler warnings
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu Murtola
Merge
t
ypes/ns
g
rid
.
h into nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mu
r
tola
Report unused cycle su
p
pressions
commit
|
commitdiff
|
tree
2015-11-11
Teemu
M
u
rtola
Su
p
po
r
t
i
nspecting
expected error messages i
n
te
s
ts
commit
|
commitdiff
|
tree
2015-11-11
Tee
m
u Murt
o
l
a
Remove
b
uild
syst
e
m for boost
commit
|
commitdiff
|
tree
2015-11-10
Teemu Murtola
R
e
mov
e
remaining boost dependencies
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Re
m
ove
misc
.
co
p
yrite
.
h fu
n
ctions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murto
l
a
Move gmx_omp_n
t
h
r
e
a
ds
.
h and gmx_
t
h
re
a
d_affinity
.
h
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move
PBC enums to
p
bc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move ns
.
h
a
n
d n
s
grid
.
h to md
l
ib/
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtola
Move fo
r
ce
.
h and vsite
.
h
into mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu Murtola
Move types/rgb
.
h
t
o
fileio/
commit
|
commitdiff
|
tree
2015-11-04
Te
e
mu Murtola
Merge "M
e
rge br
a
nch re
l
ea
s
e-5
-
1"
commit
|
commitdiff
|
tree
2015-11-03
Teemu Murtola
Update buil
d
scripts to
m
a
tch releng ref
a
ctoring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replac
e
b
o
ost::except
i
on_
p
tr with
s
t
d::ex
c
eption_ptr
commit
|
commitdiff
|
tree
2015-11-01
T
e
em
u
M
urt
o
la
Remove rema
i
ning s
c
o
p
ed_
p
trs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove
m
ore scoped_pt
r
us
e
s
commit
|
commitdiff
|
tree
2015-10-28
Teemu Murt
o
la
Remove unused
T
rajectory
A
na
l
ysisMo
d
ule c
o
de
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murtola
Additional c
h
ecks
f
or selec
t
ion
i
n
p
ut
commit
|
commitdiff
|
tree
2015-10-26
Teemu
Murt
o
la
Rem
o
ve some
b
o
o
s
t::scop
e
d
_ptr
uses
commit
|
commitdiff
|
tree
2015-10-25
Te
e
m
u Murtola
F
i
x
m
issing help t
e
xt for trajectory analysis to
o
ls
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtol
a
Change some shared_ptrs
back
to unique_ptr
commit
|
commitdiff
|
tree
2015-10-22
T
e
em
u
Murtola
A
dditional normalizatio
n
options for gmx rdf
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtola
Us
e
includ
e
_dir
e
c
t
ories(SYSTEM
.
.
.
) consi
s
t
entl
y
commit
|
commitdiff
|
tree
2015-10-22
Te
e
mu Murto
l
a
Clean
u
p and improve fatal error han
d
lin
g
commit
|
commitdiff
|
tree
2015-10-19
Teemu
Mu
r
tola
Split EnumIntOpti
o
n
from StringOptio
n
commit
|
commitdiff
|
tree
2015-10-14
Teemu
M
urto
l
a
Make
b
ash completions
w
or
k
w
i
t
h bash --posix
commit
|
commitdiff
|
tree
2015-10-13
Teemu Murtola
Improve documenta
t
ion and tes
t
s for refdata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hide im
p
lement
a
tion deta
i
ls from
cmdlinerunner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Impr
o
ve gmx sasa tests and clean up
-or hand
l
ing
commit
|
commitdiff
|
tree
2015-10-11
Teemu Murtola
R
emove
o
bsolete bu
i
ld
s
c
ript
s
commit
|
commitdiff
|
tree
2015-10-08
Teemu
M
urtola
Remove
unused e
r
ror
hand
l
ing code
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
M
a
ke using C+
+
ty
p
e
w
ith snew() a compiler err
o
r
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
More detailed error
m
e
ssa
g
e fo
r
missing files
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murto
l
a
Silen
c
e Python detection on
C
M
a
k
e
r
eru
n
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Mur
t
ola
Merge branch release-5-1 into
m
aster
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Minor cle
a
nup in
g
mx in
s
ert-molecules
commit
|
commitdiff
|
tree
next