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Improved some mdrun integration tests
2016-03-14
T
eemu Mu
r
tola
Add t
e
sts
f
or
empt
y
str
i
ngs
i
n refdata
commit
|
commitdiff
|
tree
2016-03-13
T
e
e
mu
Murtola
S
u
ppo
r
t re
p
lacing
solvent i
n
insert-molecules
commit
|
commitdiff
|
tree
2016-02-01
Teemu
M
urtola
Han
d
le p
d
binfo in Ato
m
sBuil
d
er
commit
|
commitdiff
|
tree
2016-01-28
Teemu Mu
r
tola
U
p
d
a
te
build scri
p
t
s to releng changes
commit
|
commitdiff
|
tree
2016-01-24
T
e
emu Murtola
Document limitations on 3
2
-bit Linux
commit
|
commitdiff
|
tree
2016-01-12
T
e
e
m
u Murtol
a
Mak
e
GMX_MPI always def
i
ned to 0/1
commit
|
commitdiff
|
tree
2016-01-12
T
e
emu Murtola
Mo
v
e flags out
o
f
t
_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Remove historical times from t_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murto
l
a
S
upport
p
assing tarba
l
l MD5 for webp
a
ge buil
d
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu Murto
l
a
Remove
v
mdp
l
ugin from t_trxframe
commit
|
commitdiff
|
tree
2016-01-11
T
e
e
mu Murtol
a
Convert more
c
onfig
.
h
defines to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu
Mu
r
tola
Support tr
a
j
e
cto
r
y analysis with any a
t
o
m
subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support frames
with at
o
m subsets in selections
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Mur
t
ola
S
u
pport arbitrary subset tra
j
ector
i
es in poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rtola
Make file nam
e
s in fa
t
al error messages more robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu M
u
rtol
a
D
o not wa
r
n abo
u
t
m
issing OpenMP with GMX_GPU
=
OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
More config
.
h macros to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
ur
t
ola
Conv
e
rt
s
ome config
.
h macros
to
u
s
e 0/1
commit
|
commitdiff
|
tree
2016-01-05
T
e
emu
M
urtol
a
Update
p
a
ckaging bui
l
d
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murto
l
a
Rep
o
rt used defines in
check-so
u
r
ce
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u Murt
o
la
P
a
ckagin
g
build script for web site
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u
Murt
o
la
Re
d
uce inputrec
.
h dependencies
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murto
l
a
Improve
te
x
t wri
t
i
n
g
in help output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Mu
r
tola
S
o
urce pack
a
ging with ne
w
releng
commit
|
commitdiff
|
tree
2015-12-27
T
e
emu Murtola
Further v
e
c
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Teemu Murtol
a
Clean
u
p v
e
c
.
h
commit
|
commitdiff
|
tree
2015-12-24
Te
e
mu Murtola
Add f
u
nctionality
to TextWriter
commit
|
commitdiff
|
tree
2015-12-20
Teemu Murtola
Fix most wa
r
nings with D
o
xygen 1
.
8
.
1
0
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtola
Update
v
ersioning for n
e
w scheme
commit
|
commitdiff
|
tree
2015-12-16
Teemu Murtola
Move calcg
r
i
d
.
* to ff
t
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtol
a
Move main
.
*, splitte
r
.
*, gmx
_
omp_nthrea
d
s
.
*
to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
urtola
Mo
v
e readinp
.
* a
n
d warninp
.
* t
o
fileio/
commit
|
commitdiff
|
tree
2015-12-15
Tee
m
u Murtola
Move
h
a
rdw
a
re detection to hardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move some mdrun code out
of g
m
xlib
/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tol
a
Move gp
u
_uti
l
s
et
c
.
ou
t
of
g
mxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu
M
urt
o
la
I
n
st
a
ll baseversi
o
n
.
h
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murtola
Create
s
eparate mod
u
le for traj
e
cto
r
y data
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Mo
v
e
disr
e
.
*
a
n
d ori
r
e
s
.
* to listed-fo
r
c
e
s/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mu
r
to
l
a
Move ifunc
.
*
to
t
opology/
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
M
o
v
e
put_atoms_in_box_omp() to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u
Murto
l
a
Rem
o
v
e topology -> fileio depende
n
cy
commit
|
commitdiff
|
tree
2015-12-11
T
eemu Murtola
Merge "Merge
b
ranch 'origin/release
-
5
-
1'"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murt
o
l
a
Sp
l
i
t
txtdu
m
p
.
*
,
p
art 2
commit
|
commitdiff
|
tree
2015-12-09
T
eemu Murt
o
la
Spl
i
t txtdump
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move strdb
.
* to ut
i
l
ity
/
commit
|
commitdiff
|
tree
2015-12-03
Teemu
Mur
t
ola
M
o
v
e filenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-12-02
Teemu Mur
t
ola
Split filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Te
e
m
u
M
u
rtol
a
Remove topolog
y
-> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Mur
t
ola
Rem
o
ve obso
l
ete
r
e
f
e
r
ences
to legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murt
o
la
Mer
g
e remainin
g
legacyheaders/type
s
/ to
mdtyp
e
s/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
t
o
l
a
Move
f
o
rce_fl
a
gs
.
h
t
o md
l
ib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
libgromacs CMake source file management
cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtola
Move hardwa
r
e info
s
tructs to hard
w
ar
e
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtol
a
Clean up some selection code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtola
Move
p
reci
s
ion detection symbols to baseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu M
u
rtola
Remove correl
a
tionfun
c
t
i
ons -> mdtypes depe
n
dency
commit
|
commitdiff
|
tree
2015-11-21
Teemu Murtol
a
Us
e
v
.
d
a
ta()
instead of &v[0] for C
i
nte
r
op
commit
|
commitdiff
|
tree
2015-11-15
Te
e
m
u
Murtola
Add EnumOption with
support fo
r
prop
e
r enum
t
ypes
commit
|
commitdiff
|
tree
2015-11-15
Te
e
mu Murt
o
la
F
i
x reporting of
unu
s
ed cyc
l
e
suppressions
commit
|
commitdiff
|
tree
2015-11-14
Teemu M
u
rt
o
la
Move netw
o
rk
.
h to gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu
M
urto
l
a
Mov
e
gmx_
g
a2la
.
h to domdec/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murtola
Remove
t
_comm
r
e
c
depend
e
ncy from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Mo
v
e gmx_det
e
ct_
h
ardware
.
h t
o
gmxlib/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mur
t
ola
Move nonbonded
.
h t
o
gmxl
i
b/no
n
bonded/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
ur
t
ola
Let users build without compiler w
a
rn
i
ngs
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Mer
g
e type
s
/nsgri
d
.
h into nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
r
t
ola
R
e
p
ort
unused cycle
suppressions
commit
|
commitdiff
|
tree
2015-11-11
Teemu
Murtola
Support inspe
c
ting ex
p
ected error messag
e
s in
t
est
s
commit
|
commitdiff
|
tree
2015-11-11
Teemu Mur
t
o
l
a
R
e
move build system for
boost
commit
|
commitdiff
|
tree
2015-11-10
Teemu Murtola
Remove r
e
maining boost depe
n
dencies
commit
|
commitdiff
|
tree
2015-11-07
Teemu
M
ur
t
ol
a
Remove misc
.
copyrit
e
.
h functio
n
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murto
l
a
Move gmx_omp
_
n
th
r
eads
.
h and
gm
x
_threa
d
_affinity
.
h
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
M
o
ve PBC enu
m
s to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
T
eemu Murto
l
a
Move ns
.
h
and n
s
grid
.
h
to mdlib/
commit
|
commitdiff
|
tree
2015-11-06
T
eemu Murtola
Move force
.
h and v
s
ite
.
h into mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Teem
u
Murt
o
la
M
ove ty
p
es/rgb
.
h
t
o fil
e
io/
commit
|
commitdiff
|
tree
2015-11-04
Teem
u
M
u
rtola
M
e
rge "Me
r
ge
b
ran
c
h rele
a
se-5
-
1"
commit
|
commitdiff
|
tree
2015-11-03
T
e
e
m
u
Murtola
Update build scripts to mat
c
h releng refac
t
oring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Rep
l
ace boost
:
:exception_pt
r
with std::exception_ptr
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
R
e
m
o
ve remaining s
c
oped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
T
e
emu Murt
o
la
Remove more scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-28
Teemu Murtola
Remove unused Tra
j
ectoryAnalysisMod
u
le code
commit
|
commitdiff
|
tree
2015-10-27
Tee
m
u Murtola
Additional che
c
ks for
s
e
l
ection input
commit
|
commitdiff
|
tree
2015-10-26
Teemu
Mu
r
tola
Re
m
o
ve some boost::scoped_ptr u
s
es
commit
|
commitdiff
|
tree
2015-10-25
Teemu Murtola
Fix m
i
s
sing help
t
ext
f
o
r trajectory analysis too
l
s
commit
|
commitdiff
|
tree
2015-10-24
T
e
emu Mur
t
o
la
Change some shared_ptrs back to uniq
u
e_ptr
commit
|
commitdiff
|
tree
2015-10-22
Tee
m
u Murtol
a
Additio
n
a
l
n
orm
a
lization op
t
ion
s
for gm
x
rdf
commit
|
commitdiff
|
tree
2015-10-22
T
eemu M
u
r
t
ola
Use includ
e
_
directories(SYSTE
M
.
.
.
) consistently
commit
|
commitdiff
|
tree
2015-10-22
Tee
m
u Murtola
Clean up and improve fatal error handli
n
g
commit
|
commitdiff
|
tree
2015-10-19
Te
e
mu Murtola
Split Enum
I
ntOption
from St
r
i
ngOption
commit
|
commitdiff
|
tree
2015-10-14
Teem
u
Murtola
Ma
k
e bash completio
n
s
wor
k
with bash --posix
commit
|
commitdiff
|
tree
2015-10-13
T
e
emu Murtola
Imp
r
ove documentation and
tests
for r
e
f
d
ata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Hide implementation details from cmd
l
inerun
n
er
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu M
u
rtol
a
I
m
prove gmx sasa tests and cle
a
n up
-or handling
commit
|
commitdiff
|
tree
2015-10-11
Teem
u
Mu
r
tola
Remove obsolete build script
s
commit
|
commitdiff
|
tree
2015-10-08
Tee
m
u
Murtol
a
Remove unused error handli
n
g code
commit
|
commitdiff
|
tree
2015-10-05
Te
e
mu Murtola
Make using C+
+
type with snew() a
c
ompiler error
commit
|
commitdiff
|
tree
2015-10-05
Teem
u
Murtola
More detailed error messa
g
e for missing fi
l
es
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
ola
Si
l
e
nce
P
y
t
hon detection on CMake rerun
commit
|
commitdiff
|
tree
next