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
Merge "Merge branch release-4-6 into release-5-0" into release-5-0
2014-03-31
Rossen Apo
s
tolov
A
dd
e
d CMake suppor
t
for Extrae
.
commit
|
commitdiff
|
tree
2014-03-17
Rossen Apostolov
Cl
e
aned
up e
n
d
i
f/else-s in C
M
akeLists
.
txt a
n
d
*
.
c
m
ake
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Ross
e
n Apostolov
Removed
.
itp f
i
l
es from top
l
evel
d
ire
c
to
r
y
.
commit
|
commitdiff
|
tree
2014-03-06
R
ossen Ap
o
stolov
Removed the
deprec
a
ted
gmx
.
ff
a
nd gmx2
.
f
f
.
commit
|
commitdiff
|
tree
2014-02-23
Rossen A
p
ostolov
R
e
m
o
v
ed
d
eprec
a
t
ed
Encad
F
F
.
commit
|
commitdiff
|
tree
2014-02-20
Ro
s
sen A
p
o
s
tolo
v
Rename
ffopen and ffclos
e
to
gmx_
f
f
*
.
commit
|
commitdiff
|
tree
2014-01-30
Rossen Apos
t
olov
R
e
moved ions
.
i
tp from
GMX/sh
a
r
e/top direc
t
ory
.
commit
|
commitdiff
|
tree
2014-01-28
R
ossen
A
p
osto
l
ov
Bump
own ff
t
w
b
uild to version 3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-21
R
os
s
en Apostol
o
v
Fi
x
ed wro
n
g m
e
ssage wh
e
n building own F
F
T
W
.
commit
|
commitdiff
|
tree
2013-11-28
R
ossen Apo
s
t
olov
U
pdated to gmock-1
.
7
.
0
commit
|
commitdiff
|
tree
2011-11-25
Rossen
A
po
s
tolov
A
d
ded
support for sub
m
ission to cdash se
r
vers
.
commit
|
commitdiff
|
tree
2011-09-27
Ro
s
sen Apo
s
tolov
Merge "Removed CMak
e
warnin
g
fo
r
recent
O
penMPI versions
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Rossen Apostolov
U
pdat
e
d
version: now 4
.
6
commit
|
commitdiff
|
tree
2011-09-20
Rossen
A
p
o
s
tolov
New release:
4
.
5
.
5
commit
|
commitdiff
|
tree
2011-09-19
Ross
e
n
Apost
o
l
ov
Merge "Resolved g
e
rrit issue
h
ttps
:
/
/
gerr
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apos
t
olov
Added support for g
_
dos,
g_hy
d
ord
e
r and g_de
n
sorder
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apostolov
Fixed
a bug
i
n egbOBC and
d
ouble pr
e
cissi
o
n
.
commit
|
commitdiff
|
tree
2011-09-16
Ros
s
en A
p
ostol
o
v
M
erge "g_wham: fixed pullx
.
xvg reading issue with pull_g
e
ome
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen Apostolov
Merge "Added war
n
ing line
.
" in
t
o r
e
l
e
as
e
-4
-
5
-
p
atches
commit
|
commitdiff
|
tree
2011-09-13
Ross
e
n
A
post
o
lov
Merge
"
Fixes f
o
r CMake finding FORTRAN library
n
a
mes
.
.
.
commit
|
commitdiff
|
tree
2011-09-09
Ro
s
sen Apostolov
Added sup
p
ort for
custom external B
L
AS/LAPACK libraries
.
commit
|
commitdiff
|
tree
2011-05-18
Rossen
Apostolov
Fixed
g_tc
a
f
c
itati
o
n in h
t
ml docs
commit
|
commitdiff
|
tree
2011-03-21
Rossen
A
post
o
l
o
v
New maintena
n
ce release: 4
.
5
.
4
commit
|
commitdiff
|
tree
2011-03-21
Rossen A
p
o
s
tolov
Fixed m
o
re real/do
u
ble issues i
n
gm
x
_
d
ensity
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen Apos
t
olov
Removed
duplicated
E
X
TRA_DIST entry
i
n src/tools/Makefiles
.
am
commit
|
commitdiff
|
tree
2011-03-21
Rossen Apos
t
ol
o
v
Adde
d
back Template
.
mak
.
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen Apostolov
R
emove
d
some template files from installation
.
commit
|
commitdiff
|
tree
2011-03-14
Rossen
A
postolov
g
_optio
n
s source files are n
o
w properly p
a
cka
g
ed
commit
|
commitdiff
|
tree
2010-12-16
Ros
s
en
A
postolov
Another
t
es
t
commit
commit
|
commitdiff
|
tree
2010-12-15
Ross
e
n Apost
o
lov
Test commit
commit
|
commitdiff
|
tree
2010-11-09
Rossen
A
postolov
New
maint
a
nance rel
e
ase
:
4
.
5
.
3
commit
|
commitdiff
|
tree
2010-11-08
Ro
s
sen Apostolov
Reverting back GM
X
_D
L
O
P
EN to default ON
commit
|
commitdiff
|
tree
2010-11-08
Rossen Aposto
l
ov
Disable GMX_DLOPEN by default
.
commit
|
commitdiff
|
tree
2010-11-08
Rossen
Aposto
l
ov
Ad
d
ed
s
u
p
p
o
rt for Altivec kern
e
l
s o
n
POWE
R
PC
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen Ap
o
stolov
Add
e
d back
the "-dev" suffixe
s
to the ve
r
sio
n
strings
.
commit
|
commitdiff
|
tree
2010-10-30
R
ossen
A
postol
o
v
New
bugfix release: 4
.
5
.
2
commit
|
commitdiff
|
tree
2010-10-30
Rossen
A
postolov
For MPI buil
d
s,
CMake
w
ill first
t
r
y
to
c
om
p
ile
a
sample
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Ross
e
n A
p
ostolov
added g_kinetics to the CMak
e
b
u
ild s
c
ript
s
commit
|
commitdiff
|
tree
2010-09-25
Rossen
A
pos
t
olov
Reverted
c
h
a
nges to
m
d_openm
m
.
c,
g
et rid of 'nan'
in
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
R
ossen Apostolov
mdrun-gpu now do
e
sn't output i
n
dividual
e
nerg
y
te
r
m
.
.
.
commit
|
commitdiff
|
tree
2010-09-21
R
o
ssen Apostolov
Fixed missin
g
install
a
tion
of the op
e
nm
m
_
api
_
wrapper
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
R
ossen Apostolov
Added do_multi
p
r
ot in src/contri
b
, tha
n
ks to Ran Fr
i
edman
commit
|
commitdiff
|
tree
2010-09-13
Rossen
Apostolov
Added dependenc
i
es for openmm_api_wrapper
commit
|
commitdiff
|
tree
2010-09-13
Rossen Apostolov
A
d
ded library de
p
e
n
dency f
o
r gmx_gpu_utils
commit
|
commitdiff
|
tree
2010-09-07
Rosse
n
A
p
ostol
o
v
Merge branch 'rele
a
se-4-5-
p
atch
e
s
'
commit
|
commitdiff
|
tree
2010-09-06
Rossen Apostolov
A
d
d
ed
a note that runnin
g
in double pre
c
ision
i
s
slower
.
commit
|
commitdiff
|
tree
2010-09-06
Rossen Aposto
l
o
v
A lot of CMake options
are now
marke
d
as adv
a
nced since
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen
A
post
o
lov
Another missing
C
M
ake
f
ile
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen
Apostolov
Merge br
a
n
c
h 're
l
eas
e
-4
-
5-patc
h
es'
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apo
s
tolov
U
p
dated th
e
ver
s
io
n
num
b
ers to
4
.
5
.
1
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Aposto
l
ov
A
d
ded for distrib
u
tion missing CMake s
p
ecifi
c
fi
l
es
.
commit
|
commitdiff
|
tree
2010-09-01
R
osse
n
Apostolov
New release
:
4
.
5 (fi
n
a
l)
.
Yay!!!
commit
|
commitdiff
|
tree
2010-09-01
R
o
ssen Apos
t
olov
Added g_rmsdist and g_
r
otmat to th
e
CMake
build system
commit
|
commitdiff
|
tree
2010-09-01
R
ossen Apo
s
t
o
lov
Small update of the GPU related documen
t
atio
n
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostol
o
v
S
mall update of th
e
GPU related doc
u
mentation
.
commit
|
commitdiff
|
tree
2010-09-01
R
o
s
s
e
n Ap
o
s
t
olov
Merge br
a
nch 'release-4-5-
p
a
t
ches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Ross
e
n Apo
s
t
o
lov
Merge
b
r
anch 'releas
e
-4-5-pa
t
c
h
es' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen Apostolov
Merge
b
r
a
nc
h
'release-4-5-pa
t
ches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Ros
s
en
A
postolov
OpenMM now acc
e
p
t
s c
u
t
-
off method,
sinc
e
it's needed
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
R
o
ssen Apostolov
New r
e
lease
4
.
5-beta
4
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
Modified the Op
e
nMM wrapper interf
a
ce to support the
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Rosse
n
Apost
o
lov
Add
e
d
t
h
e g_pme_error too
l
from Florian Do
m
m
ert
.
Thank
s
!
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
Fixed har
d
coded OpenMM libra
r
y name
.
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
Rem
o
v
ed the unnecessar
y
h
a
cks from some boolean sta
t
ements
.
commit
|
commitdiff
|
tree
2010-08-25
Rossen Aposto
l
o
v
Merg
e
b
ra
n
ch
'
r
e
lease-4-5-
p
atches'
commit
|
commitdiff
|
tree
2010-08-25
Rossen Apostolov
Redefine the
d
e
f
aul
t
bool
e
an type to
g
m
x_b
o
ol
.
commit
|
commitdiff
|
tree
2010-08-23
Rossen Apostolov
M
erg
e
branch 'release-
4
-
5
-patches' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Rossen A
p
ostolov
Fixed
a
typo about non-existing
m
acro in OpenMM
commit
|
commitdiff
|
tree
2010-08-19
Rossen Apostolov
Enable the Refere
n
ce platform
f
or OpenMM
.
commit
|
commitdiff
|
tree
2010-08-18
Ro
s
sen Apostolov
Merge branch 'release-4
-
5-patc
h
es' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Rossen A
p
ostolov
Fixed
t
he execution order in
O
p
enM
M
so that the
generated
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Rossen
Apost
o
lo
v
Preserve the
.
pl
e
xtentions to scripts
.
commit
|
commitdiff
|
tree
2010-08-16
Rossen
Apostolov
Re
m
o
v
e
d the nb_
k
ernel4x
x
_
i
ntel_synta
x
.
c entr
i
es
f
r
om
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
Rossen
Apostol
o
v
Ad
d
ed sup
p
o
rt for im
p
roper dihe
d
rals n
e
e
d
ed for CHA
R
MM
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
Op
e
n
M
M: ad
d
e
d sup
p
or
t
f
o
r Ambe
r
FF proper/i
m
proper
t
ors
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Rosse
n
A
p
ostolov
F
i
xed a reverted vers
i
on string in configu
r
e
.
ac
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apo
s
tolo
v
F
ixed a r
e
v
e
rted version
string in configur
e
.
ac
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
M
erg
e
branch 'r
e
leas
e
-4-
5
-patc
h
es'
o
f git
.
g
rom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Ros
s
e
n Apostolov
Warnings abo
u
t using broken MPI impl
e
menta
t
ions
.
commit
|
commitdiff
|
tree
2010-08-12
Ross
e
n A
p
o
s
tolov
Updated the
CM
a
ke scripts for finding CUDA, LibXml2
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ro
s
sen Apostolov
Fi
x
e
d
b
r
oken linking w
i
t
h
single
precisi
o
n f
f
tw3
in
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
R
o
s
s
en Ap
o
st
o
l
ov
Added a new file INSTALL
.
cmake wit
h
installatio
n
ins
t
ructio
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ross
e
n Apost
o
lov
Merge b
r
anch 'release-4-5-patches' of git
.
g
roma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
R
o
s
sen Apost
o
lov
C
Mak
e
b
ui
l
ds now instal
l
GMXRC*
f
iles
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen
Apostol
o
v
Fix for CMake builds so
t
hat they don't fail even when
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen
A
postolov
Bumped version to
4
.
5-be
t
a3
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apost
o
lov
Fi
x
ed
a typo in src/tools/CMakeLis
t
s
.
txt
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen A
p
ostolo
v
Added
m
issing NULL in chainsep enum
i
n pdb2gmx
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen
A
post
o
lov
Fix sh
a
re
/
html
/
online/mdp_opt
.
html
.
commit
|
commitdiff
|
tree
2010-08-04
R
o
ssen
Apostolov
Fixed c
o
nf
i
gu
r
e
.
a
c
typo regrading qmmm-orca
.
commit
|
commitdiff
|
tree
2010-08-02
Rossen
A
p
o
s
tolov
New beta release
.
commit
|
commitdiff
|
tree
2010-08-02
Rossen Apostolov
New beta release
.
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
sen Apostol
o
v
Added
*
.
p
c
.
cmakein files for dis
t
ribution
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
s
en Ap
o
st
o
lov
Remov
e
d
O
penMM inte
r
face fro
m
autoconf, use C
M
ake
i
ns
t
ead
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen A
p
o
s
t
o
lo
v
Fixe
d
a typo in prev
i
ous Makef
i
le
.
am commit
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added for d
i
s
t
ribu
t
ion
s
om
e
e
x
tra files need
e
d
by CMake
.
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
sen Apo
s
tolo
v
Merge
branc
h
'master
'
of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
R
os
s
e
n Apostolov
Fixed
typos in
pr
e
vious commit
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen
Apostolov
Added mis
s
in
g
assembl
y
files in n
o
nbonded/
n
b_ke
r
nel_x
8
6_6
4
_s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
More make distc
h
eck fixes
.
commit
|
commitdiff
|
tree
next