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Clean up vsite code
2016-03-28
Tee
m
u Murtola
More supp
o
rt for release wo
r
kflow
commit
|
commitdiff
|
tree
2016-03-14
Tee
m
u Murtola
Ad
d
test
s
for empty stri
n
gs in r
e
fd
a
t
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Murto
l
a
Sup
p
or
t
replacing so
l
vent in
i
n
sert-molecu
l
es
commit
|
commitdiff
|
tree
2016-02-01
T
eemu Murtola
Han
d
le pdbinfo in Atom
s
Bui
l
der
commit
|
commitdiff
|
tree
2016-01-28
Teemu Murtola
Update build scripts to releng changes
commit
|
commitdiff
|
tree
2016-01-24
Teemu Murtola
Document limit
a
tions on 32-
b
i
t
Linux
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
M
a
ke GMX_MPI always defined to 0/1
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
M
o
ve fl
a
gs out of t_trxfram
e
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murtola
Remove historical time
s
fro
m
t
_trxframe
commit
|
commitdiff
|
tree
2016-01-12
Teemu Murtola
Su
p
port
p
a
s
sing tarb
a
ll MD5 for webpag
e
b
u
il
d
commit
|
commitdiff
|
tree
2016-01-12
Te
e
mu
Murtola
Re
m
ove vmdplu
g
in f
r
om
t_t
r
xf
r
a
m
e
commit
|
commitdiff
|
tree
2016-01-11
Te
e
m
u
Mu
r
tola
Convert more c
o
nfig
.
h de
f
i
n
e
s to 0/
1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murto
l
a
S
upport trajectory analysis with any atom subset
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Support frames w
i
th atom subsets in selections
commit
|
commitdiff
|
tree
2016-01-10
T
e
emu Murto
l
a
Suppo
r
t ar
b
i
t
rary subset traj
e
ctori
e
s in poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtol
a
Make file na
m
es in
f
at
a
l error me
s
sa
g
es more
r
o
bus
t
commit
|
commitdiff
|
tree
2016-01-10
T
ee
m
u Murto
l
a
Do not
warn about missing OpenMP
wi
t
h GMX_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
T
e
em
u
Mu
r
tola
More config
.
h m
a
cro
s
t
o
0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murt
o
la
Convert some
c
onfig
.
h
macros to
u
se
0
/
1
commit
|
commitdiff
|
tree
2016-01-05
T
e
emu M
u
r
tola
U
p
date packaging build
commit
|
commitdiff
|
tree
2015-12-31
T
eem
u
Murto
l
a
Report used def
i
nes
i
n
c
heck-so
u
rce
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Packaging build script for web site
commit
|
commitdiff
|
tree
2015-12-29
Tee
m
u
Murt
o
la
Red
u
ce
i
nputrec
.
h dependencies
commit
|
commitdiff
|
tree
2015-12-27
Tee
m
u Murtola
Improve t
e
xt writing in h
e
lp output
commit
|
commitdiff
|
tree
2015-12-27
Teem
u
Murtola
Source packagin
g
with new
r
el
e
ng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
Further vec
.
h cleanup
commit
|
commitdiff
|
tree
2015-12-26
Teemu Murtola
Clean u
p
vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
Teemu
Murtola
A
dd functiona
l
ity to Text
W
riter
commit
|
commitdiff
|
tree
2015-12-20
T
e
emu Mur
t
o
l
a
Fi
x
most warnings wi
t
h D
o
xygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
Teemu Murtol
a
Update
v
ersion
i
ng for n
e
w
s
chem
e
commit
|
commitdiff
|
tree
2015-12-16
Teemu Murtola
Move calcgrid
.
* to fft/
commit
|
commitdiff
|
tree
2015-12-15
T
eemu Murtola
M
ove mai
n
.
*, s
p
l
itter
.
*
, gmx_o
m
p
_
nth
r
eads
.
*
t
o mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
u
r
t
ola
Move
r
eadinp
.
* and warni
n
p
.
* to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
t
o
la
Move hardware
d
etection
t
o hardware/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tola
Move s
o
me m
d
run code out of gmxlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
M
ove
g
pu_utils
e
tc
.
out of gmxli
b
commit
|
commitdiff
|
tree
2015-12-14
Teemu Mu
r
tola
I
nstall baseversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
Create separa
t
e modul
e
f
or
t
rajec
t
ory data
commit
|
commitdiff
|
tree
2015-12-12
T
eem
u
Murtola
Move disre
.
* and orires
.
* t
o
listed-f
o
rces/
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murt
o
la
Move ifunc
.
* to topology/
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murtola
Move put_atoms_in_b
o
x_omp() to si
m
_ut
i
l
.
*
commit
|
commitdiff
|
tree
2015-12-12
Te
e
mu Murto
l
a
Remove topology -> f
i
leio depend
e
ncy
commit
|
commitdiff
|
tree
2015-12-11
Teemu Murtol
a
Merge
"
M
erg
e
branch 'o
r
igin
/
release-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Te
e
mu Murtola
Sp
l
it txtdump
.
*, pa
r
t 2
commit
|
commitdiff
|
tree
2015-12-09
Teemu
Murtola
S
p
lit t
x
tdump
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
Teemu M
u
r
to
l
a
Move strd
b
.
* to u
t
ilit
y
/
commit
|
commitdiff
|
tree
2015-12-03
T
e
emu Murt
o
la
Mo
v
e filen
m
.
* to commandli
n
e
commit
|
commitdiff
|
tree
2015-12-02
Te
e
mu
M
u
r
t
ola
Sp
l
it f
i
lenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
Rem
o
ve topology -> m
d
typ
e
s dependen
c
y
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
o
la
R
e
mov
e
obsolet
e
r
ef
e
renc
e
s
to
l
egacyh
e
aders/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murtola
Merge rem
a
ining legacyheaders/
t
ypes/
to mdt
y
pes/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murto
l
a
Mo
v
e ifunc
.
h
to gmxl
i
b
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtol
a
M
o
v
e force_
f
lags
.
h to mdl
i
b/
commit
|
commitdiff
|
tree
2015-11-30
T
e
e
mu Murtola
libgromacs C
M
a
k
e source file management cle
a
nup
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
tola
Move hardware info s
t
ructs to
h
ardware/
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtola
Clean up some selection
c
ode
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtola
Move p
r
eci
s
ion
d
e
t
e
ction
symbols
to
b
aseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu Murtola
Remove correlationfunctions -
>
mdtypes de
p
endency
commit
|
commitdiff
|
tree
2015-11-21
T
e
e
m
u Murtola
Use
v
.
data() instead of &v[0
]
for C interop
commit
|
commitdiff
|
tree
2015-11-15
Teemu Mu
r
tola
Add EnumOpti
o
n
with support for proper enum t
y
pes
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Fix
report
i
ng of unuse
d
cycle suppress
i
ons
commit
|
commitdiff
|
tree
2015-11-14
T
e
emu Murtola
Move
n
etwork
.
h
to
gmxlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move gmx_g
a
2la
.
h to do
m
dec
/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu
Murto
l
a
Remove t_commrec de
p
en
d
e
ncy from cmdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Te
e
mu
Murto
l
a
Move gmx_d
e
t
ect_h
a
r
dware
.
h to gm
x
lib/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murtola
Move
n
onb
o
nded
.
h t
o
gmxlib/nonb
o
nded/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Murtola
L
e
t use
r
s build wit
h
o
u
t
c
o
mpiler warnings
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Mur
t
ola
Merge t
y
pe
s
/
n
s
grid
.
h
in
t
o nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
T
ee
m
u Murtola
Repo
r
t unuse
d
c
ycl
e
suppression
s
commit
|
commitdiff
|
tree
2015-11-11
Teem
u
Murtola
Support inspecting expec
t
ed error mess
a
ges in tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu Mu
r
t
ola
Remov
e
build sy
s
te
m
for boost
commit
|
commitdiff
|
tree
2015-11-10
T
ee
m
u Murtola
R
emove remaining b
o
os
t
d
e
pendencie
s
commit
|
commitdiff
|
tree
2015-11-07
Teem
u
Murtola
R
e
move mis
c
.
copyrite
.
h
funct
i
o
n
s
commit
|
commitdiff
|
tree
2015-11-07
Te
e
m
u
Mur
t
o
l
a
M
o
ve gmx_
o
m
p_nt
h
re
a
ds
.
h and gmx_thread_
a
ffinity
.
h
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtola
Move
P
B
C en
u
ms to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move ns
.
h and nsgri
d
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Teemu Mu
r
tola
M
o
ve force
.
h and vsite
.
h
int
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-05
Tee
m
u Mu
r
t
ol
a
Move
ty
p
es/rgb
.
h to fileio/
commit
|
commitdiff
|
tree
2015-11-04
T
e
emu
Murtola
Merge "Mer
g
e branch release-5-1"
commit
|
commitdiff
|
tree
2015-11-03
Teemu M
u
rtola
Update
b
uild script
s
to match releng refactoring
commit
|
commitdiff
|
tree
2015-11-02
Teemu M
u
r
tola
Replace
b
oost
:
:excep
t
ion_p
t
r wit
h
st
d
:
:
e
x
ception_ptr
commit
|
commitdiff
|
tree
2015-11-01
Tee
m
u Murto
l
a
R
emove remaining scop
e
d_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more
s
cope
d
_ptr uses
commit
|
commitdiff
|
tree
2015-10-28
Teemu Murtola
Re
m
ove u
n
used T
r
ajectoryAn
a
lysisModu
l
e code
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murt
o
la
Addi
t
ional
checks for sel
e
ct
i
on in
p
ut
commit
|
commitdiff
|
tree
2015-10-26
Teemu
M
urtola
Remove some boost::sco
p
ed_ptr uses
commit
|
commitdiff
|
tree
2015-10-25
Teemu Murtola
F
ix missing help text for trajectory ana
l
ysis tools
commit
|
commitdiff
|
tree
2015-10-24
Teemu
M
ur
t
ola
Change some s
h
ared_ptrs back to un
i
que_ptr
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtola
A
d
ditional norm
a
l
i
z
ation options for gmx rdf
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtola
Use include_directories(S
Y
STEM
.
.
.
) consistently
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murto
l
a
Clean up
and
impro
v
e fa
t
al error handling
commit
|
commitdiff
|
tree
2015-10-19
Teem
u
Mu
r
tola
Spli
t
EnumIntOption fr
o
m StringOption
commit
|
commitdiff
|
tree
2015-10-14
Teemu
Murt
o
la
Make bash completio
n
s
work wit
h
bash --posix
commit
|
commitdiff
|
tree
2015-10-13
Teemu Murtola
Improve docu
m
entation and
t
ests fo
r
r
e
f
data
commit
|
commitdiff
|
tree
2015-10-12
T
e
emu Murtola
Hide
implem
e
ntation de
t
ails from
cmdliner
u
nner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Impro
v
e
gmx sasa tests and cl
e
an up -
o
r
h
andling
commit
|
commitdiff
|
tree
2015-10-11
Teemu Murt
o
la
Remove
o
bsolete build
s
cr
i
pts
commit
|
commitdiff
|
tree
2015-10-08
T
eemu Murtola
Remove unused error
handling code
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
Ma
k
e
u
s
ing C++ type w
i
th snew()
a
compiler err
o
r
commit
|
commitdiff
|
tree
2015-10-05
Teem
u
Murtola
More
d
etailed error message for
m
issi
n
g files
commit
|
commitdiff
|
tree
next