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Move some mdrun code out of gmxlib/
2015-12-15
Teemu Murtola
M
o
ve som
e
mdrun code out o
f
g
m
xlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
M
o
ve
gpu
_
utils etc
.
out of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
I
ns
t
all
b
aseversi
o
n
.
h
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u Murtola
Create separate module for trajectory da
t
a
commit
|
commitdiff
|
tree
2015-12-12
T
e
e
mu
Murtola
Move di
s
re
.
* and ori
r
es
.
*
to liste
d
-forces/
commit
|
commitdiff
|
tree
2015-12-12
T
ee
m
u M
u
rtol
a
Move if
u
nc
.
* to to
p
ology/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murtola
M
o
v
e pu
t
_atom
s
_i
n
_
box_omp() to
si
m
_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Te
e
m
u Mu
r
t
ola
Rem
o
ve topology -> fileio depen
d
ency
commit
|
commitdiff
|
tree
2015-12-11
Teemu Murtola
Merge
"Merge branch 'origin/
r
elease-5
-
1'
"
commit
|
commitdiff
|
tree
2015-12-09
Teemu Mu
r
t
ola
Split txtdump
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-09
T
e
em
u
Murto
l
a
Spl
i
t txtdu
m
p
.
*, part
1
commit
|
commitdiff
|
tree
2015-12-03
Teemu
M
urtola
Move strd
b
.
* to utility/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move filen
m
.
* to
commandline
commit
|
commitdiff
|
tree
2015-12-02
T
e
e
m
u Murtola
S
plit filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
R
emove topology -> md
t
ypes dep
e
ndency
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Re
m
ov
e
obsolet
e
ref
e
ren
c
es to legacyheaders
/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murto
l
a
Merge rema
i
ning
l
egacyh
e
aders/types
/
to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murtola
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Move
f
orce_f
l
ags
.
h t
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
M
urtola
l
i
bgromacs CMake source file manag
e
m
e
n
t cleanup
commit
|
commitdiff
|
tree
2015-11-30
T
e
e
m
u Murtola
Move hardware info st
r
ucts to
har
d
war
e
/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murto
l
a
C
l
ean up some
s
election code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murto
l
a
Move precision detec
t
i
o
n sym
b
ols
to
baseversion
.
*
commit
|
commitdiff
|
tree
2015-11-22
T
eemu
M
urtola
Rem
o
ve co
r
relationfu
n
ctions -> mdt
y
pes dependency
commit
|
commitdiff
|
tree
2015-11-21
Teem
u
Murtola
Use
v
.
data
(
) in
s
t
e
ad o
f
&v[0] for C
interop
commit
|
commitdiff
|
tree
2015-11-15
Teemu
M
urtola
Add E
n
u
mOption with su
p
port for
proper en
u
m types
commit
|
commitdiff
|
tree
2015-11-15
T
eemu
Murtol
a
Fix re
p
orting of unused cy
c
le
suppressions
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move network
.
h
t
o
g
m
xlib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move g
m
x_ga2l
a
.
h to do
m
dec/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mu
r
tola
Remove t_commrec dependenc
y
f
r
om cmdlineinit
.
c
p
p
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murt
o
la
Move gmx_detect_hardw
a
r
e
.
h to gmx
l
ib/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u
M
urtola
Move
n
on
b
o
n
ded
.
h to gmxlib/nonbonded/
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
Murtola
Let users build without compiler warnings
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtol
a
Merge types/nsg
r
id
.
h
i
n
to nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Mu
r
tola
Rep
o
rt unus
e
d
c
y
cle sup
p
r
essio
n
s
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
S
u
pport insp
e
ctin
g
expected error messages in tests
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu Murto
l
a
Remove bu
i
l
d syst
e
m
for boost
commit
|
commitdiff
|
tree
2015-11-10
T
eemu Mur
t
ol
a
R
e
move remaining b
o
o
st dependenc
i
es
commit
|
commitdiff
|
tree
2015-11-07
Tee
m
u Mu
r
tola
Remove mis
c
.
copyrite
.
h fun
c
tions
commit
|
commitdiff
|
tree
2015-11-07
Teem
u
Mur
t
ola
Move g
m
x
_omp_nth
r
eads
.
h an
d
gmx_threa
d
_affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
T
e
emu Murto
l
a
Move
PBC e
n
ums
to p
b
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mo
v
e
ns
.
h an
d
n
s
grid
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Teem
u
Murtola
M
ove fo
r
ce
.
h and vsite
.
h i
n
to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
Te
e
mu Murt
o
la
Move ty
p
es/rgb
.
h to filei
o
/
commit
|
commitdiff
|
tree
2015-11-04
Teemu Murtola
Mer
g
e "Merge
b
ranch release-5-1"
commit
|
commitdiff
|
tree
2015-11-03
T
e
e
mu M
u
rtola
Update bu
i
ld scripts to match releng
r
efactorin
g
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace bo
o
st::exception_ptr with
s
t
d::exception_ptr
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
urtola
R
emove remaining scop
e
d_p
t
rs
commit
|
commitdiff
|
tree
2015-11-01
Tee
m
u
Murtola
Re
m
o
v
e mo
r
e scoped_ptr
u
ses
commit
|
commitdiff
|
tree
2015-10-28
Teemu Mur
t
ola
Remove unused T
r
ajec
t
oryA
n
alysis
M
o
dule cod
e
commit
|
commitdiff
|
tree
2015-10-27
Te
e
mu Murtola
Addition
a
l checks fo
r
sele
c
tio
n
input
commit
|
commitdiff
|
tree
2015-10-26
Teemu Mu
r
tola
Remove s
o
me
boost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-25
T
eemu Murtola
Fix missi
n
g help te
x
t for trajecto
r
y
analysis tools
commit
|
commitdiff
|
tree
2015-10-24
T
e
e
m
u Murtola
Change s
o
me shared_ptrs back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtola
Additio
n
al normalization o
p
tions for g
m
x rd
f
commit
|
commitdiff
|
tree
2015-10-22
Teem
u
Murtola
Use include
_
d
irectories(SYSTEM
.
.
.
) consist
e
ntly
commit
|
commitdiff
|
tree
2015-10-22
Teemu M
u
rtola
Clean u
p
and
i
mpro
v
e f
a
tal error hand
l
ing
commit
|
commitdiff
|
tree
2015-10-19
T
e
emu Mur
t
ola
Split EnumInt
O
pt
i
on fro
m
S
t
ringOption
commit
|
commitdiff
|
tree
2015-10-14
Teemu
M
urtola
Ma
k
e bash
complet
i
ons wor
k
w
i
th bash --posix
commit
|
commitdiff
|
tree
2015-10-13
T
ee
m
u Murtola
Improve documentation and tests for refdata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Mu
r
tola
Hide im
p
lementat
i
on details from
c
mdlin
e
runner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu
Murtola
Improve gmx s
a
sa tests
and clean up -or han
d
ling
commit
|
commitdiff
|
tree
2015-10-11
T
eemu Murtola
R
e
mo
v
e
obsole
t
e
b
uild
scripts
commit
|
commitdiff
|
tree
2015-10-08
Teemu Murtola
Remo
v
e unus
e
d e
r
ror handling code
commit
|
commitdiff
|
tree
2015-10-05
Tee
m
u
M
urtola
Make using
C
+
+
type with
snew() a compiler error
commit
|
commitdiff
|
tree
2015-10-05
Teem
u
M
u
r
t
ola
More det
a
iled
error message for m
i
s
sing files
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
o
la
Silenc
e
P
y
thon dete
c
t
io
n
on
CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
ola
Merge
b
ranch rele
a
se-5-1 into m
a
ster
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu
M
urt
o
la
Minor cl
e
anup
i
n
g
mx inser
t
-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
ola
Use AtomsB
u
ilder in
g
m
x
i
nsert-molecul
e
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
U
s
e more std::vector f
o
r solvate/inser
t
-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Murtola
Use
std::vector for m
a
ke
E
xclusionDistan
c
es()
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu Murtola
Remove SelectionOptionB
e
h
avior
:
:useDef
a
ultGroups
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Murtola
Move
r
eusable
c
ode into SelectionOp
t
ionBeha
v
ior
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtol
a
Add --ref-da
t
a
upd
a
te-changed
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Murtola
Ma
k
e cmd
l
in
e
r
unn
e
r
.
c
pp use
I
CommandLineO
p
tionsModule
commit
|
commitdiff
|
tree
2015-10-02
Tee
m
u Murtola
Fix -seltype option for C++ tool
s
commit
|
commitdiff
|
tree
2015-10-02
Te
e
mu Murtola
Mor
e
fle
x
ible API for xvg t
e
sting
commit
|
commitdiff
|
tree
2015-10-02
Teem
u
Murtola
More headers ou
t
of le
g
a
c
yhe
a
ders
commit
|
commitdiff
|
tree
2015-10-01
T
e
emu Murto
l
a
Enable time u
n
it an
d
selectio
n
s
i
n ICommandLineOptionsModule
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu Murt
o
la
Convert nb_
f
r
e
e_energy
.
c
to C
+
+
commit
|
commitdiff
|
tree
2015-10-01
Teemu
Mu
r
tola
Move mdoutf and traj
e
ctory_writing to m
d
lib
commit
|
commitdiff
|
tree
2015-09-27
Teemu
M
urtola
Remove unnecessary includes from legacyheaders/
commit
|
commitdiff
|
tree
2015-09-27
Teemu Mu
r
tola
Move viewit
.
* to commandline/
commit
|
commitdiff
|
tree
2015-09-27
Teemu
M
urtola
More headers out
of legacyh
e
aders
commit
|
commitdiff
|
tree
2015-09-26
T
e
em
u
Murtola
Remo
v
e types/m
e
mbedt
.
h
commit
|
commitdiff
|
tree
2015-09-25
T
e
emu Murto
l
a
Mor
e
legacyheade
r
s
t
o gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
T
eem
u
Murtola
Mov
e
some h
e
aders fro
m
legacyheade
r
s to mdlib/gmx
l
ib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
u
rtola
Remove types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murt
o
l
a
R
emove
s
o
m
e extern "C" decla
r
ations
commit
|
commitdiff
|
tree
2015-09-22
T
e
emu
M
urtola
Move
o
env
.
* to fileio/
commit
|
commitdiff
|
tree
2015-09-22
T
e
emu Murtola
Reduce use of outpu
t
_env_t
fro
m
types
/
o
env
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu
M
urtola
Con
v
e
r
t calc_verletbuf
.
c
to
C++
commit
|
commitdiff
|
tree
2015-09-18
Teemu Mu
r
tola
Re
m
ove unu
s
ed macros
.
h includes (fix buil
d
)
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
M
ove asiz
e
()
f
ro
m
macros
.
h
and reduce use of
ma
c
ros
.
h
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
Cre
a
te topolog
y
/atom_id
.
h
commit
|
commitdiff
|
tree
2015-09-11
Teemu Mu
r
tola
Build script for
c
o
v
erage
commit
|
commitdiff
|
tree
2015-09-10
Teemu Murtola
Run clang ana
l
y
sis fo
r
tes
t
code
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Impr
o
ve gmx sasa error mes
s
age
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Refacto
r
referenc
e
data checking
commit
|
commitdiff
|
tree
next