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Moved genborn.h to mdlib
2015-11-13
T
e
emu Murtola
R
e
p
ort u
n
used cycle
suppressions
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murto
l
a
Supp
o
rt inspecting ex
p
ect
e
d
e
rror mes
s
ages in tests
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Remove b
u
ild sy
s
tem for boo
s
t
commit
|
commitdiff
|
tree
2015-11-10
T
eemu Murtola
Remove remaining boo
s
t
depen
d
encies
commit
|
commitdiff
|
tree
2015-11-07
Te
e
mu M
u
rto
l
a
Remove misc
.
c
o
pyrite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Mo
v
e gmx_
o
mp_n
t
hreads
.
h and gmx_thread_aff
i
nity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
T
eemu Murtola
Mov
e
PBC enums to
pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Te
e
mu Murtola
Mo
v
e ns
.
h a
n
d
n
sg
r
i
d
.
h t
o
mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtol
a
M
o
ve forc
e
.
h and vsite
.
h
i
nto m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu
M
u
r
tola
Move types/rgb
.
h t
o
file
i
o
/
commit
|
commitdiff
|
tree
2015-11-04
T
e
emu Murtola
M
e
rge
"
M
erge bra
n
ch relea
s
e
-
5
-1"
commit
|
commitdiff
|
tree
2015-11-03
Te
e
mu
Murtola
Updat
e
build
s
cripts to m
a
tch
releng refa
c
t
or
i
ng
commit
|
commitdiff
|
tree
2015-11-02
Teemu
Murtola
Repla
c
e boost::excepti
o
n_ptr wi
t
h std::exce
p
ti
o
n_ptr
commit
|
commitdiff
|
tree
2015-11-01
T
eemu Mu
r
tola
Remo
v
e remain
i
ng sco
p
e
d
_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more
scope
d
_
p
t
r uses
commit
|
commitdiff
|
tree
2015-10-28
T
ee
m
u
Murt
o
l
a
Rem
o
ve
u
nused Trajectory
A
nalysisModul
e
co
d
e
commit
|
commitdiff
|
tree
2015-10-27
T
e
emu Mu
r
tola
Add
i
tional checks for selection input
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Re
m
ove some
b
oos
t
::scoped
_
ptr uses
commit
|
commitdiff
|
tree
2015-10-25
Teemu
M
u
rtola
F
ix missing help text
f
or
t
rajectory a
n
alysis tools
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtola
Change s
o
m
e
s
h
a
red_ptrs back
t
o u
n
ique_ptr
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtol
a
Additional normal
i
z
ation options for gm
x
rdf
commit
|
commitdiff
|
tree
2015-10-22
Tee
m
u Murt
o
la
Use in
c
lude_di
r
ectories(SYSTEM
.
.
.
) cons
i
stently
commit
|
commitdiff
|
tree
2015-10-22
T
eemu Mur
t
ola
C
lean u
p
and
i
m
prove fatal error handling
commit
|
commitdiff
|
tree
2015-10-19
Teem
u
Murtola
Split
EnumIntOptio
n
fr
o
m
StringOption
commit
|
commitdiff
|
tree
2015-10-14
Teemu Murtola
Make bash compl
e
tions work
with bash --posix
commit
|
commitdiff
|
tree
2015-10-13
Te
e
mu
Murto
l
a
Im
p
rove documentation and tests for refd
a
t
a
commit
|
commitdiff
|
tree
2015-10-12
Te
e
m
u
Mu
r
tola
Hide implementation details from cmdlinerunne
r
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu
M
urtola
Improve g
m
x
s
a
s
a
tests and c
l
ean u
p
-or han
d
ling
commit
|
commitdiff
|
tree
2015-10-11
Teem
u
Murtola
Remo
v
e obsolet
e
build scripts
commit
|
commitdiff
|
tree
2015-10-08
Tee
m
u Mu
r
t
o
la
R
emove unused erro
r
ha
n
dling code
commit
|
commitdiff
|
tree
2015-10-05
Teemu
M
urtola
M
ak
e
using
C
++ type with
sn
e
w() a compile
r
err
o
r
commit
|
commitdiff
|
tree
2015-10-05
Te
e
mu Murt
o
la
More de
t
ailed
error m
e
ssag
e
for m
i
ssing
files
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murt
o
la
S
i
l
ence Py
t
hon detection on C
M
ake rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Merge
branch release-5
-
1
i
nto ma
s
ter
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Mi
n
or cl
e
anup i
n
gmx insert-molec
u
le
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu
Murt
o
la
Use Atom
s
Builder
i
n gmx i
n
sert
-
molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
u
rtola
U
se
more std::vector for solvate/insert-molecul
e
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
u
r
tola
U
s
e std::v
e
ctor fo
r
makeExcl
u
sionD
i
stances()
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Remo
v
e
S
electionOptionBehavior::useD
e
f
aultGroups
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
u
r
tola
Mo
v
e
reus
a
ble code into S
e
lection
O
pti
o
n
B
e
h
a
vior
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Ad
d
--ref-data update-
c
h
anged
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murto
l
a
M
a
ke cmdlinerunner
.
cpp u
s
e I
C
omma
n
d
L
ineOpti
o
nsModule
commit
|
commitdiff
|
tree
2015-10-02
T
e
emu Murt
o
la
F
ix -seltype option for C++
tools
commit
|
commitdiff
|
tree
2015-10-02
Teemu Murtola
Mor
e
flexible
A
PI
f
o
r
xvg testing
commit
|
commitdiff
|
tree
2015-10-02
Teemu
Murtola
More headers
o
u
t of legacy
h
eaders
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
E
n
able time u
n
it
and selec
t
ions in IComm
a
n
d
L
i
n
e
O
pt
i
onsModule
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu
Murto
l
a
Co
n
vert nb_free_energy
.
c to C++
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu Murtola
M
ov
e
mdo
u
tf and traje
c
tory_writin
g
t
o mdlib
commit
|
commitdiff
|
tree
2015-09-27
T
e
em
u
Murtola
Remove unnecessary includes fro
m
legacyhead
e
rs/
commit
|
commitdiff
|
tree
2015-09-27
Teemu M
u
r
t
ol
a
Move viewit
.
* to commandline/
commit
|
commitdiff
|
tree
2015-09-27
T
eemu Murtola
M
ore h
e
aders out of l
e
g
a
c
yheaders
commit
|
commitdiff
|
tree
2015-09-26
Te
e
mu
Mur
t
ola
Remove
t
y
pes/membedt
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murtola
M
ore l
e
gacyh
e
aders to gmxlib/mdlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
M
u
r
tola
Move s
o
me hea
d
ers from legacyheaders to mdlib/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu Mur
t
ola
Remove types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu Murt
o
la
Remove some extern
"
C" declaration
s
commit
|
commitdiff
|
tree
2015-09-22
T
e
emu
M
urt
o
l
a
Move oenv
.
* to fileio/
commit
|
commitdiff
|
tree
2015-09-22
Teem
u
Murtola
Reduce use of o
u
tput_env_t from types
/
oenv
.
h
commit
|
commitdiff
|
tree
2015-09-19
T
e
e
mu Mur
t
ola
Conver
t
calc_verletbuf
.
c
to
C++
commit
|
commitdiff
|
tree
2015-09-18
Teemu Mur
t
ola
Remove unused macr
o
s
.
h inc
l
udes (fix build)
commit
|
commitdiff
|
tree
2015-09-18
Te
e
m
u Murt
o
la
M
o
v
e asiz
e
() from ma
c
r
os
.
h an
d
reduce u
s
e o
f
macros
.
h
commit
|
commitdiff
|
tree
2015-09-18
Teemu
M
urtola
Crea
t
e
t
opology/atom_id
.
h
commit
|
commitdiff
|
tree
2015-09-11
Teemu M
u
rtola
Buil
d
script
for coverage
commit
|
commitdiff
|
tree
2015-09-10
T
e
emu Murt
o
la
Run clang analy
s
i
s
for
te
s
t
code
commit
|
commitdiff
|
tree
2015-09-08
T
eemu Murtola
Improve gmx sasa
e
r
ror message
commit
|
commitdiff
|
tree
2015-09-08
Teemu Mu
r
tola
Refactor ref
e
renc
e
data
che
c
king
commit
|
commitdiff
|
tree
2015-09-08
Teemu Mu
r
tola
Minor bui
l
d s
c
r
i
pt improvements
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Reduce c
o
upling
b
e
twe
e
n re
f
data and libxml2
commit
|
commitdiff
|
tree
2015-09-08
T
e
emu Murt
o
la
Refa
c
t
o
r
TestReferenceDat
a
lifetim
e
management
commit
|
commitdiff
|
tree
2015-09-01
Teemu Murto
l
a
B
uild scri
p
ts for new releng
commit
|
commitdiff
|
tree
2015-08-29
Teemu Murto
l
a
Remove separa
t
e titl
e
p
a
rameter for rea
d
_t
p
s_conf
(
)
commit
|
commitdiff
|
tree
2015-08-29
Te
e
mu Murtola
Fix memory
lea
k
s in read_tps_co
n
f() and some cal
l
ers
commit
|
commitdiff
|
tree
2015-08-28
Teemu Murt
o
la
Remove
read_stx_con
f
() and ge
t
_stx_c
o
ordnum() uses
commit
|
commitdiff
|
tree
2015-08-15
Te
e
mu M
u
rtola
Me
r
ge
"Me
r
ge b
r
anch
r
elease-5-1 i
n
to master"
commit
|
commitdiff
|
tree
2015-07-25
Tee
m
u Murtola
Remove Options::isSet()
commit
|
commitdiff
|
tree
2015-07-25
Teemu Mu
r
tola
A
d
d b
a
sic grouping to Opti
o
ns
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
Extract IOptionsContainer from O
p
tio
n
s
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murto
l
a
Rena
m
e
t
r
nio routin
e
s
commit
|
commitdiff
|
tree
2015-07-24
T
e
emu
M
urtola
Rename trni
o
.
* to trr
i
o
.
*
commit
|
commitdiff
|
tree
2015-07-23
Teemu Murtola
Split
espresso
I
/O r
o
utines from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
T
ee
m
u Murto
l
a
Split gro I/O routin
e
s from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Split g96 I/O rout
i
nes from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murto
l
a
Move
read_tps_c
o
nf()
to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Tee
m
u M
u
r
tol
a
A
d
d basi
c
t
ests for read
i
ng/writing s
t
ructure f
i
les
commit
|
commitdiff
|
tree
2015-07-20
T
eemu Murtola
M
erge release-5-0 i
n
to re
l
ease-5
-
1
commit
|
commitdiff
|
tree
2015-07-18
Teemu Murtola
Move O
p
t
i
ons::setDes
c
ri
p
ti
o
n() elsewhere
commit
|
commitdiff
|
tree
2015-07-18
T
eemu Murtola
Change naming conve
n
ti
o
n for C++ interfac
e
s
commit
|
commitdiff
|
tree
2015-07-10
T
e
emu Murtola
More gmxfio simplification
commit
|
commitdiff
|
tree
2015-07-09
Teemu M
u
rtola
Fix -deffnm -multi[dir]
commit
|
commitdiff
|
tree
2015-07-07
Teemu Mur
t
o
la
Wrap use
s
of t
h
read_mp
i
/
m
utex
.
h
commit
|
commitdiff
|
tree
2015-07-05
Teemu
M
u
rtola
I
m
p
ro
v
e gmx
help -export Sphinx rebuild behavior
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Murtola
Fix error wrapping in interactive selectio
n
i
nput
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Murtola
Tests for interactiv
e
s
e
l
ection input
commit
|
commitdiff
|
tree
2015-07-04
Tee
m
u Murtola
Fix
c
o
py-p
a
s
t
e bug in gmx distance
commit
|
commitdiff
|
tree
2015-07-04
T
eemu Mur
t
o
l
a
Refactor for testing i
n
teractive select
i
on
input
commit
|
commitdiff
|
tree
2015-07-04
Teem
u
Murtola
Remove gmx::F
i
le (except for File::ex
i
st
s
())
commit
|
commitdiff
|
tree
2015-07-04
Teemu
Murto
l
a
Replace direct uses
of gmx::File w
i
t
h
streams
commit
|
commitdiff
|
tree
2015-07-04
Te
e
mu Mu
r
t
ol
a
Bump various v
e
r
s
ion numbe
r
s
commit
|
commitdiff
|
tree
2015-07-04
Teemu Mur
t
ola
Make som
e
uni
t
tests use moc
k
f
i
le output
commit
|
commitdiff
|
tree
2015-07-02
Teemu
M
urt
o
l
a
Convert gmxfio to
C
++
commit
|
commitdiff
|
tree
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