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Generalize command-line test output file checking
2017-05-11
Teemu Murtola
General
i
ze
c
o
mman
d
-line test output file che
c
king
commit
|
commitdiff
|
tree
2017-04-11
Teem
u
Mu
r
tola
Im
p
rove ke
y
-val
u
e
t
ree gmx dump support
commit
|
commitdiff
|
tree
2017-03-11
T
eemu Murtola
Update copy
r
igh
t
year for gmx -version
commit
|
commitdiff
|
tree
2017-02-27
Tee
m
u
M
urtola
Decouple t_input
r
ec from MDModules
commit
|
commitdiff
|
tree
2017-02-27
Teemu Mu
r
t
o
la
Remove module references fr
o
m
t
_inputrec
commit
|
commitdiff
|
tree
2017-02-10
Teemu Murto
l
a
Check
log output in thread affinity tests
commit
|
commitdiff
|
tree
2017-02-09
Teemu Murto
l
a
Overvie
w
documentation for
n
ew
mdp input s
c
heme
commit
|
commitdiff
|
tree
2017-02-08
M
a
rk Ab
r
aham
Create applied-f
o
rces mod
u
le gro
u
p
commit
|
commitdiff
|
tree
2017-01-20
Mark Abraham
Init
i
al
i
ze GM
X
_*_LIBRARIES cmake
vari
a
bles earlier
commit
|
commitdiff
|
tree
2016-12-12
T
e
em
u
Mur
t
ol
a
Merge branch releas
e
-
2
016
commit
|
commitdiff
|
tree
2016-12-10
T
e
emu Murtola
Mino
r
CMake cl
e
anup & modernizati
o
n
commit
|
commitdiff
|
tree
2016-12-08
Te
e
mu Murto
l
a
Fix and c
l
ean
up ha
n
d
l
i
ng of s
o
me
l
i
n
k
i
ng
commit
|
commitdiff
|
tree
2016-11-29
Teemu
Mur
t
ola
Additional sele
c
tion h
e
lp
commit
|
commitdiff
|
tree
2016-11-06
Teemu Mur
t
ola
Add
s
el
e
ction
-
enabled gmx traj
commit
|
commitdiff
|
tree
2016-10-29
Berk Hess
Ad
d
g
m
x dump option fo
r
printing parameters
commit
|
commitdiff
|
tree
2016-10-21
Teemu Murtola
Clea
n
up option (defau
l
t)
v
a
l
u
e
access
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
I
m
prov
e
d
a
d
dress sanitize
r
su
p
port
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murtola
W
ork aroun
d
memory
l
eak in
t
_
stat
e
commit
|
commitdiff
|
tree
2016-10-15
Teemu Murt
o
la
Fix mos
t
m
em
o
ry
leaks
rece
n
tly i
n
trod
u
ced
commit
|
commitdiff
|
tree
2016-10-14
David van der Spoel
Fi
x
es s
o
me
m
emory leaks
a
s
s
ociated with testing applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-11
Teemu Murto
l
a
Su
p
port
concurrent t_topology and gmx_
m
top_t use
commit
|
commitdiff
|
tree
2016-10-05
T
e
e
mu
Murtola
Su
p
por
t
different key matching
in KeyValueTreeTransform
commit
|
commitdiff
|
tree
2016-10-05
T
e
e
mu Mur
t
ola
Merg
e
"Merge branch release-5-1 in
t
o rel
e
ase-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-09-24
Teemu Mu
r
t
o
l
a
Fix
defa
u
lt nice level in mdrun-o
n
l
y buil
d
commit
|
commitdiff
|
tree
2016-09-16
Be
r
k He
s
s
Fi
x
ed u
n
use
d
variables in domdec
.
cpp
commit
|
commitdiff
|
tree
2016-09-07
Teemu Murtola
C
lean
up CTest test management
commit
|
commitdiff
|
tree
2016-08-05
E
r
i
k
Lindahl
F
ix prope
r
rel
a
t
iv
e
tolerance checking in testutils
commit
|
commitdiff
|
tree
2016-08-04
Teemu Mu
r
tola
Fix/improve doc li
n
ks in tem
p
late/RE
A
DME
commit
|
commitdiff
|
tree
2016-08-01
T
eemu
Murtola
Fun
c
t
i
o
n to sp
l
i
t delim
i
te
d
strings
commit
|
commitdiff
|
tree
2016-07-14
Teemu Mu
r
tola
Use newer gcc for coverage
commit
|
commitdiff
|
tree
2016-07-01
Mark Abraham
Fix use of _POSIX_THREAD*
commit
|
commitdiff
|
tree
2016-06-30
Teemu Murtola
Extract string parsin
g
routine
s
to u
t
ility
commit
|
commitdiff
|
tree
2016-06-28
Teemu Murtola
Split up comp
a
re
.
*
commit
|
commitdiff
|
tree
2016-06-27
T
ee
m
u M
u
rtola
Factory f
o
r creatin
g
t_inputrec
commit
|
commitdiff
|
tree
2016-06-04
Er
i
k L
i
ndah
l
Che
c
k
nu
m
b
er of items re
a
d in m
d
p statements
commit
|
commitdiff
|
tree
2016-06-01
Teemu
M
urt
o
la
Use C++ replacement for
md_logging
.
*
commit
|
commitdiff
|
tree
2016-06-01
Tee
m
u
Murt
o
la
Basic
C
++
l
ogging
i
nt
e
rf
a
ce
commit
|
commitdiff
|
tree
2016-05-31
Teemu Murtola
Impro
v
e make_ndx help text
commit
|
commitdiff
|
tree
2016-05-24
Teemu
Murtola
Tests for si
n
gle
-
rank thread affinity setting
commit
|
commitdiff
|
tree
2016-05-21
T
e
emu Murtola
Pass
num
b
er
of local thre
a
ds to thread
affinity
commit
|
commitdiff
|
tree
2016-05-21
Teem
u
Murtol
a
Allow creating mock Ha
r
dwar
e
Topology ob
j
ects
commit
|
commitdiff
|
tree
2016-05-21
Teemu Mur
t
ol
a
Use o
n
ly HardwareTopology for thread affinit
y
commit
|
commitdiff
|
tree
2016-05-21
T
eemu Mur
t
ol
a
Merge bran
c
h release-2016
commit
|
commitdiff
|
tree
2016-05-21
Teemu Murtola
B
ump version numbers
fo
r
2017 development
commit
|
commitdiff
|
tree
2016-05-08
Teemu Murtola
Suppor
t
f
or OpenCL CI builds
commit
|
commitdiff
|
tree
2016-05-05
Teemu Murtola
M
erge branch
r
elease-
5
-1
commit
|
commitdiff
|
tree
2016-05-05
Teemu
Mur
t
o
la
Make Sphinx build
silent for
vers
i
on 1
.
3+
commit
|
commitdiff
|
tree
2016-05-05
Szilárd
P
á
l
l
Re
m
ove CUDA hos
t
compiler
c
onsist
e
nc
y
c
h
e
c
ks
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Lindahl
Fix
S
I
MD detection on AMD AVX CPUs w/o fma (m
a
ster
)
commit
|
commitdiff
|
tree
2016-05-05
Eri
k
Linda
h
l
Avoi
d
allocat
i
ng heap memory for tabu
l
at
e
d
distributi
o
n
commit
|
commitdiff
|
tree
2016-05-03
Teemu Murtola
M
ark o
p
tional in
p
ut/output files i
n
gmx order
commit
|
commitdiff
|
tree
2016-04-27
Teemu
Murtola
M
e
rge "M
e
r
g
e b
r
an
c
h release-5-1"
commit
|
commitdiff
|
tree
2016-04-26
Rola
n
d Schulz
Fix nu
m
erica
l
ly unstable Ga
u
s
s
ian test
commit
|
commitdiff
|
tree
2016-04-15
R
oland S
c
hulz
Rem
o
ve idioms
d
eprecated in C
+
+11
commit
|
commitdiff
|
tree
2016-03-31
Mark Abr
a
ham
Add test and imp
r
oved docs for custom
c
h
eckSe
q
uence
commit
|
commitdiff
|
tree
2016-03-28
T
eem
u
Murtola
More support
f
o
r
re
l
ease
w
orkflo
w
commit
|
commitdiff
|
tree
2016-03-26
Teemu
M
urtola
Ignore empty GMXLIB
commit
|
commitdiff
|
tree
2016-03-17
Sz
i
lárd
Pá
l
l
Fixe
d
OpenC
L
e
/
fs
h
ift clear kernel
f
irst in
v
ocation
commit
|
commitdiff
|
tree
2016-03-14
Teemu Murt
o
la
Add tests for empty strin
g
s in refdat
a
commit
|
commitdiff
|
tree
2016-03-13
Teemu Mur
t
ola
Support
r
eplacing so
l
v
e
nt in insert-molec
u
l
e
s
commit
|
commitdiff
|
tree
2016-01-12
Teemu Mur
t
ola
M
ove flags out of t_tr
x
frame
commit
|
commitdiff
|
tree
2016-01-12
T
eemu Murtola
Remove histori
c
al time
s
from t_
t
rxfra
m
e
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
upport tra
j
e
ctory ana
l
y
s
is with
a
ny a
t
om sub
s
et
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
S
upport fra
m
es with at
o
m subsets in
se
l
ections
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Do n
o
t warn
a
bout missing OpenMP
w
ith GM
X
_GPU=OFF
commit
|
commitdiff
|
tree
2015-12-31
Tee
m
u M
u
rtol
a
R
e
p
ort used defines in check
-
source
commit
|
commitdiff
|
tree
2015-12-17
Berk
Hess
Removed to
p
olog
y
pointe
r
s from DD struct
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install basev
e
r
s
ion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u Murtola
Move ifunc
.
* to top
o
logy/
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Sp
l
it txtdump
.
*, par
t
2
commit
|
commitdiff
|
tree
2015-12-03
T
e
e
mu Murtola
Move filenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
Remove topolo
g
y -
>
mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
Remove obsolete
r
eferences
t
o
legacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murtola
Merge rema
i
ning
l
egacyheader
s
/
t
y
p
e
s/ to mdt
y
pes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Murtola
Move ifu
n
c
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murtola
M
ove
force_flags
.
h t
o
mdli
b
/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
to
l
a
libgromacs
C
Make source file management clea
n
up
commit
|
commitdiff
|
tree
2015-11-30
T
ee
m
u Mur
t
ola
Move hardware info structs
to hardwa
r
e
/
commit
|
commitdiff
|
tree
2015-11-22
Tee
m
u Mu
r
tola
Remov
e
correlationfunc
t
i
ons -> mdtypes depe
n
dency
commit
|
commitdiff
|
tree
2015-11-21
T
eemu Murto
l
a
Use
v
.
data
(
) in
s
te
a
d
of &v[0] for C
i
nterop
commit
|
commitdiff
|
tree
2015-11-15
Ma
r
k A
b
raham
Mov
e
responsib
i
lity for FFT d
e
s
c
ription stri
n
g
commit
|
commitdiff
|
tree
2015-11-14
Mark
Abraham
Moved all coo
l
stuff
t
o its own fil
e
commit
|
commitdiff
|
tree
2015-11-13
Teemu M
u
rtola
Move
g
mx_detect_hardware
.
h to gmx
l
ib/
commit
|
commitdiff
|
tree
2015-11-11
Tee
m
u Murtol
a
Support in
s
pe
c
ting expec
t
ed error message
s
in
tests
commit
|
commitdiff
|
tree
2015-11-07
Teem
u
Murtol
a
Remove mi
s
c
.
copy
r
ite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu Mu
r
tola
Move g
m
x_omp_nthreads
.
h
and
g
mx_th
r
e
a
d_
a
ffinity
.
h t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Tee
m
u Murtola
Move PBC enums t
o
pb
c
.
*
commit
|
commitdiff
|
tree
2015-11-06
T
eemu
M
urtola
Move ns
.
h
and nsg
r
id
.
h to m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
Mar
k
A
b
raham
Move D
D
hashing
t
o do
m
d
e
c module
commit
|
commitdiff
|
tree
2015-11-03
Berk Hes
s
Removed nbnxn kernel bl
e
nd
v
optimization
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murto
l
a
Re
m
o
v
e remain
i
ng scope
d
_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murto
l
a
Remov
e
more sc
o
ped_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
T
eemu Murtola
A
d
diti
o
nal check
s
for selection input
commit
|
commitdiff
|
tree
2015-10-26
Teem
u
Murtola
R
e
move some boost::scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-24
T
e
emu Mu
r
to
l
a
Change som
e
shared_p
t
rs b
a
ck to uniqu
e
_p
t
r
commit
|
commitdiff
|
tree
2015-10-14
Te
e
mu Murtola
M
a
k
e
b
a
sh completions work wi
t
h bash --po
s
ix
commit
|
commitdiff
|
tree
2015-10-03
T
e
emu M
u
rto
l
a
Si
l
ence Python detection
on CMak
e
rerun
commit
|
commitdiff
|
tree
2015-10-03
Te
e
mu Murtola
M
e
rge bra
n
ch r
e
lease-5-1 into mas
t
er
commit
|
commitdiff
|
tree
2015-10-03
T
e
e
m
u Murto
l
a
Minor c
l
e
anup i
n
g
m
x inse
r
t
-
molecules
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
Murtola
Use Ato
m
sBuilder in gmx insert
-
molec
u
le
s
commit
|
commitdiff
|
tree
next