repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Remove t_commrec dependency from cmdlineinit.cpp
2015-11-13
Teemu Murtola
Remo
v
e t_commrec
depend
e
ncy from
c
mdlineinit
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
Murtola
Move gmx
_
det
e
ct_hard
w
are
.
h to gmxl
i
b/
commit
|
commitdiff
|
tree
2015-11-13
T
eemu Murtola
Move nonbonded
.
h to
g
m
xlib/nonb
o
nded/
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu Mur
t
ola
Let users
bu
i
l
d without compiler warnings
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
Mur
t
o
l
a
Merg
e
t
ypes/nsgrid
.
h into
nsgrid
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mur
t
ola
Report
unused cycle supp
r
e
s
s
io
n
s
commit
|
commitdiff
|
tree
2015-11-11
Teemu
M
urt
o
la
Su
p
port inspecting expected erro
r
messages in tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Rem
o
ve
build system for
b
oo
s
t
commit
|
commitdiff
|
tree
2015-11-10
Teemu Murtola
Remo
v
e remainin
g
boost dependencies
commit
|
commitdiff
|
tree
2015-11-07
Teemu
M
urtola
Remove
m
isc
.
copyrit
e
.
h fu
n
c
t
ion
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu
M
u
r
t
ola
Move gmx_omp_nthreads
.
h and gmx_thread_affinity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Move PBC enums to p
b
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teem
u
Murtola
Move ns
.
h an
d
nsgri
d
.
h to mdlib
/
commit
|
commitdiff
|
tree
2015-11-06
T
e
emu
M
u
r
t
ola
Move force
.
h and vs
i
te
.
h into
m
dlib/
commit
|
commitdiff
|
tree
2015-11-05
Te
e
mu Mu
r
tola
Move types/rg
b
.
h
to
f
ileio/
commit
|
commitdiff
|
tree
2015-11-04
T
e
emu
Murtola
Merge "Merge branch release-5-1"
commit
|
commitdiff
|
tree
2015-11-03
Teemu Murtola
Update bu
i
l
d
s
c
r
i
pts to m
a
tch relen
g
r
ef
a
ctor
i
ng
commit
|
commitdiff
|
tree
2015-11-02
Tee
m
u Murtola
Replace boost::exception_ptr with s
t
d::
e
xcepti
o
n_ptr
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove
r
emainin
g
sc
o
ped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
T
e
em
u
M
u
r
t
o
l
a
Re
m
ove more sco
p
e
d_ptr use
s
commit
|
commitdiff
|
tree
2015-10-28
Teemu
Mur
t
ola
Remove unuse
d
Traje
c
toryA
n
a
lys
i
sModule c
o
de
commit
|
commitdiff
|
tree
2015-10-27
Teemu
Murtola
Additional chec
k
s for selectio
n
i
n
put
commit
|
commitdiff
|
tree
2015-10-26
Teemu
Murtola
Remo
v
e some boost
:
:sco
p
ed_ptr uses
commit
|
commitdiff
|
tree
2015-10-25
Teemu M
u
rtola
Fix missing help te
x
t for t
r
ajectory analys
i
s
tools
commit
|
commitdiff
|
tree
2015-10-24
T
eemu Murt
o
la
Change some shared_ptrs ba
c
k to un
i
q
ue_
p
tr
commit
|
commitdiff
|
tree
2015-10-22
Teemu
M
urtola
Additional normali
z
ation options for gmx
rdf
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murt
o
la
Use include_directorie
s
(SYSTE
M
.
.
.
) consis
t
ently
commit
|
commitdiff
|
tree
2015-10-22
Teemu Mu
r
t
o
la
Clea
n
u
p
and improve fatal error handlin
g
commit
|
commitdiff
|
tree
2015-10-19
T
eemu Murtola
S
p
lit
EnumIntOption from StringOpt
i
on
commit
|
commitdiff
|
tree
2015-10-14
Teem
u
Murt
o
la
M
ake
b
a
sh c
o
mpletio
n
s work
w
ith bash
-
-
po
s
i
x
commit
|
commitdiff
|
tree
2015-10-13
Teem
u
Murtola
Improve
documentation and test
s
for refdata
commit
|
commitdiff
|
tree
2015-10-12
T
e
emu
Murtola
Hide implementation de
t
ails f
r
om cmdliner
u
nner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murtola
Impr
o
v
e gmx sasa tests and clean up -or
ha
n
dling
commit
|
commitdiff
|
tree
2015-10-11
Teemu Mu
r
tola
R
e
m
ove
o
bs
o
lete bui
l
d scripts
commit
|
commitdiff
|
tree
2015-10-08
Teemu Murtola
Remo
v
e unused error
h
an
d
l
i
ng
c
o
d
e
commit
|
commitdiff
|
tree
2015-10-05
Teem
u
M
u
rtola
Make
using C++ type wi
t
h snew() a
c
ompiler
e
rror
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murt
o
la
More detailed error message for m
i
ssing files
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu
Murtola
S
ilence Pytho
n
detect
i
on on CMake
r
e
run
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
u
rtola
Merge
branch re
l
ease
-
5-1 into mast
e
r
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Mi
n
or cleanup in g
m
x insert-mo
l
ecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Mu
r
tola
Use Atom
s
Builder in gmx insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
T
e
e
mu Murtola
Use more st
d
::ve
c
tor for solvat
e
/insert-molec
u
les
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
U
se
std::vector for makeExc
l
usionDi
s
t
ance
s
()
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murt
o
la
Remove
S
electionOptionBehav
i
or::useDefaultGroups
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
Mov
e
reusable
c
ode into Sele
c
t
i
onOptionBehavior
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Add --ref-data update-ch
a
nged
commit
|
commitdiff
|
tree
2015-10-03
Teemu M
u
rtol
a
Make cmdl
i
nerunner
.
c
pp use ICom
m
andLineOptionsModule
commit
|
commitdiff
|
tree
2015-10-02
Teemu Murtol
a
Fix -selt
y
p
e option for
C
+
+ tool
s
commit
|
commitdiff
|
tree
2015-10-02
Teemu Murtola
More
fle
x
ible API
f
o
r xvg
testi
n
g
commit
|
commitdiff
|
tree
2015-10-02
T
eemu Murto
l
a
Mor
e
headers
o
ut o
f
lega
c
yhe
a
ders
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Enable time unit a
n
d se
l
e
ctions in IC
o
mmandLineOp
t
ionsModu
l
e
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu
M
urtola
C
o
nvert nb_free_
e
nergy
.
c
t
o C++
commit
|
commitdiff
|
tree
2015-10-01
Teemu
M
urtola
Move mdoutf an
d
tra
j
e
c
tory_wr
i
ting
to mdl
i
b
commit
|
commitdiff
|
tree
2015-09-27
Te
e
mu
Murtola
Remo
v
e unnecessa
r
y includes fro
m
legacyheaders/
commit
|
commitdiff
|
tree
2015-09-27
Teemu Murtola
M
o
ve
v
iewit
.
* to commandline/
commit
|
commitdiff
|
tree
2015-09-27
Te
e
mu Murtola
More headers out
o
f
leg
a
cyheaders
commit
|
commitdiff
|
tree
2015-09-26
Teemu
M
ur
t
ola
Remove types/m
e
mb
e
dt
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
Mo
r
e legac
y
header
s
to gm
x
lib/mdli
b
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
Move some headers from legac
y
header
s
to mdlib/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtol
a
Remove ty
p
es/she
l
lfc
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtol
a
Remove
some
e
xt
e
rn "C" declarations
commit
|
commitdiff
|
tree
2015-09-22
Teemu
Murtola
Move oe
n
v
.
*
t
o fileio/
commit
|
commitdiff
|
tree
2015-09-22
Teemu Mu
r
t
ola
R
edu
c
e u
s
e of o
u
t
put_en
v
_t from
t
ypes/oenv
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Murto
l
a
Conve
r
t calc_verletbu
f
.
c to C++
commit
|
commitdiff
|
tree
2015-09-18
T
e
emu Murt
o
la
Re
m
ove unuse
d
macr
o
s
.
h includes (fix
b
uild)
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
M
ove asize(
)
f
r
o
m macros
.
h a
n
d
reduce use of
mac
r
os
.
h
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
Create topolo
g
y/
a
tom_id
.
h
commit
|
commitdiff
|
tree
2015-09-11
Teemu M
u
rtola
B
u
ild script
f
o
r coverage
commit
|
commitdiff
|
tree
2015-09-10
T
e
emu Murtol
a
Run
clang
a
nalysis for
test code
commit
|
commitdiff
|
tree
2015-09-08
Teem
u
Mur
t
ola
Improve
g
mx sa
s
a error message
commit
|
commitdiff
|
tree
2015-09-08
Te
e
mu Mur
t
o
l
a
Refactor re
f
e
r
ence
data
c
hecking
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtol
a
Minor
b
uild sc
r
ipt improvements
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murt
o
l
a
Reduc
e
coupling be
t
ween refdata
and libxml2
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Refactor TestRefere
n
ceData lif
e
ti
m
e
ma
n
a
gem
e
nt
commit
|
commitdiff
|
tree
2015-09-01
T
e
emu Murto
l
a
Build scri
p
ts
for new releng
commit
|
commitdiff
|
tree
2015-08-29
Teemu Murtola
Remove separate title para
m
eter f
o
r read
_
tps
_
conf()
commit
|
commitdiff
|
tree
2015-08-29
T
ee
m
u
M
urtola
F
i
x
m
emory lea
k
s
in read_tps_
c
o
nf
(
) and
some callers
commit
|
commitdiff
|
tree
2015-08-28
Teemu M
u
r
tola
R
emove rea
d
_stx_conf() and get_stx_coordn
u
m()
u
ses
commit
|
commitdiff
|
tree
2015-08-15
Teemu Murtola
Merg
e
"
Merge branch rele
a
se-5
-
1 into master
"
commit
|
commitdiff
|
tree
2015-07-25
Te
e
m
u
Murtola
Remove Options::isSet()
commit
|
commitdiff
|
tree
2015-07-25
Teemu
M
urtola
Add basic gr
o
uping to Op
t
ions
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
Extract
I
O
ptionsCon
t
ainer fr
o
m Options
commit
|
commitdiff
|
tree
2015-07-24
Tee
m
u Mu
r
t
o
la
R
e
nam
e
t
rni
o
routines
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murtol
a
R
e
name trni
o
.
* to trrio
.
*
commit
|
commitdiff
|
tree
2015-07-23
T
eemu
M
ur
t
ola
Split espresso I/
O
r
o
utines f
r
om conf
i
o
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Tee
m
u Murtola
Split gro I
/
O routin
e
s
from conf
i
o
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
T
e
emu Murtola
Split
g96 I/O routines from
c
onfio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Mu
r
to
l
a
Move read_
t
ps_co
n
f() to
c
onfio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Te
e
mu Murtola
Add basi
c
tests for reading/writin
g
structure files
commit
|
commitdiff
|
tree
2015-07-20
T
e
emu Murtola
M
e
rge releas
e
-
5
-0 int
o
release-5-1
commit
|
commitdiff
|
tree
2015-07-18
Te
e
mu Murtola
M
o
v
e Options::setDescription()
e
lsewhere
commit
|
commitdiff
|
tree
2015-07-18
Teemu Mu
r
tola
Change
n
a
m
i
ng c
o
nvent
i
on for
C
+
+ interfa
c
es
commit
|
commitdiff
|
tree
2015-07-10
Teemu Murtol
a
More
gmxfio simplif
i
cation
commit
|
commitdiff
|
tree
2015-07-09
Teemu
M
ur
t
ola
Fix -de
f
fnm -mul
t
i[d
i
r]
commit
|
commitdiff
|
tree
2015-07-07
Teemu Mu
r
t
ola
Wrap uses of
th
r
ead_mpi/mut
e
x
.
h
commit
|
commitdiff
|
tree
2015-07-05
T
e
e
m
u M
u
rtol
a
Improve
g
mx help -export Sph
i
n
x
rebuild behavio
r
commit
|
commitdiff
|
tree
2015-07-04
Te
e
m
u
Mu
r
tola
Fix error
w
rapping
i
n
interact
i
ve selection input
commit
|
commitdiff
|
tree
2015-07-04
Teemu M
u
rtola
Tests for intera
c
tive sele
c
tion in
p
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teem
u
Murtola
Fix copy-paste bug i
n
g
mx distance
commit
|
commitdiff
|
tree
2015-07-04
T
eemu Murtola
Refactor for testing interactive selection
i
n
p
ut
commit
|
commitdiff
|
tree
next