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
Turn SystemAtomIterator into proper iterator
2019-01-23
R
o
l
an
d
Schulz
Tu
r
n SystemAtomIterator int
o
pr
o
p
er it
e
rator
commit
|
commitdiff
|
tree
2019-01-15
Kevin Boyd
F
i
x tiny leak in pleasecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
R
e
move c
t
e
s
t sect
i
o
n
ca
l
led
kernel
commit
|
commitdiff
|
tree
2019-01-14
M
ark Abraham
Migrate TPI testing to Verlet sch
e
me
commit
|
commitdiff
|
tree
2019-01-10
Mark Abr
a
ham
Add m
o
re checks for di
v
ision b
y
zero
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Fix str
i
ng handling in vmdio
commit
|
commitdiff
|
tree
2019-01-09
P
a
ul Bauer
Fix
uncru
s
tify complaini
n
g abou
t
f
i
les
commit
|
commitdiff
|
tree
2019-01-09
K
evin Boyd
Clea
n
up
thread
tea
r
down
commit
|
commitdiff
|
tree
2019-01-07
P
aul
Bauer
Re
u
se Sphinx environment again
commit
|
commitdiff
|
tree
2019-01-02
K
evi
n
Boyd
Free topology in n
o
n-DD simulations
commit
|
commitdiff
|
tree
2019-01-02
Mark Abraham
Merge
branch release-2019
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Prepare for 2
0
19
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Baue
r
GR
O
MACS 2
0
19 release
commit
|
commitdiff
|
tree
2018-12-31
Kevin B
o
yd
Only
repo
r
t
i
ntra-sim commun
i
cati
o
n wi
t
h
m
u
lt
i
ple
r
anks
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Me
r
g
e
b
ranch release-
2
01
8
into release-2019
commit
|
commitdiff
|
tree
2018-12-31
D
a
v
id van
d
er Spoel
Moved generic simulationdatabase code to testutils
.
commit
|
commitdiff
|
tree
2018-12-22
Szilárd Páll
Runtim
e
chec
k
of
d
evice OpenC
L
s
u
p
p
o
rt
commit
|
commitdiff
|
tree
2018-12-21
Szilárd Páll
Make jen
k
ins ow
n
-fftw verify
use
local tarbal
l
commit
|
commitdiff
|
tree
2018-12-19
Jian
n
an Li
u
Missing fac
t
o
r
o
f 2 in cos-a
c
celeration
commit
|
commitdiff
|
tree
2018-12-19
Paul Bauer
Merge "Merge
release-2019
branch into m
a
st
e
r
"
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix m
e
mory
leaks
in
ns cleanup
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
C
o
py pa
r
al
l
elisation i
n
fo from
o
ld w
e
b
page
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Merge
branch
r
elease-2
0
18
into rele
a
se-2019
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fix LINCS tr
i
angle constraining with O
p
e
n
MP
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
GROMACS 2019
R
elea
s
e cand
i
date
commit
|
commitdiff
|
tree
2018-12-14
Berk Hess
Fixed nullptr derefence in
LINCS erro
r
commit
|
commitdiff
|
tree
2018-12-14
M
agnu
s
Lundborg
Se
t
HAVE_LMFIT pro
p
e
r
ly
commit
|
commitdiff
|
tree
2018-12-14
B
e
rk Hess
Fix
L
INCS t
r
iangle constraining
with O
p
enMP
commit
|
commitdiff
|
tree
2018-12-14
S
z
ilárd Páll
Enabl
e
A
RMPL i
n
t
he armclang bui
l
d
commit
|
commitdiff
|
tree
2018-12-13
R
oland Sch
u
lz
Remove
unused MdrunC
o
mparisonFixtur
e
commit
|
commitdiff
|
tree
2018-12-13
Szilárd Páll
D
ocum
e
n
t
the FP exception in c
u
FFT 7
.
0
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable gmxapi by default
commit
|
commitdiff
|
tree
2018-12-05
Berk H
e
s
s
Ad
d
u
p
date
gro
u
p
s
to parallel
i
zation docs
commit
|
commitdiff
|
tree
2018-12-03
Mark Abrah
a
m
Move respon
s
ibili
t
y for PME reduction to i
t
s
m
odule
commit
|
commitdiff
|
tree
2018-11-30
Paul
Bauer
Recreate f
l
owch
a
rt figure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
F
i
x energy history
reading
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
Ba
u
er
Make Im
a
g
e
m
agick av
a
ilability more visible
commit
|
commitdiff
|
tree
2018-11-22
Paul B
a
uer
Prepare
for 2
0
19 release candida
t
e
commit
|
commitdiff
|
tree
2018-11-22
P
aul B
a
ue
r
GROMACS
2
01
9
third
b
eta
relea
s
e
commit
|
commitdiff
|
tree
2018-11-21
P
a
u
l
B
auer
Merge
branch release-2018 into release-2019
commit
|
commitdiff
|
tree
2018-11-16
Roland
Schul
z
Merge release-2019
i
nt
o
master
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
Irrga
n
g
Expand gmxapi testi
n
g
t
o
include thr
e
a
d-MPI
.
commit
|
commitdiff
|
tree
2018-11-14
Mark Abrah
a
m
More
w
arning suppressions for QMM
M
code
commit
|
commitdiff
|
tree
2018-11-14
M
.
E
r
ic Irrgang
Note GMXAPI CMake variables and
b
ui
l
d targets
.
commit
|
commitdiff
|
tree
2018-11-13
Pa
u
l
B
auer
Add cool quote
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
U
pdate to prepare fo
r
2018
.
5 point
release
commit
|
commitdiff
|
tree
2018-11-12
P
aul Bauer
Vers
i
on 2018
.
4
commit
|
commitdiff
|
tree
2018-11-09
Mark Abraha
m
Disabled FPE checking
for non-releas
e
buil
d
s
commit
|
commitdiff
|
tree
2018-11-06
Pau
l
B
aue
r
Pr
e
pare for
beta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
Ba
u
er
GROM
A
CS 201
9
second
b
e
t
a
re
l
e
ase
commit
|
commitdiff
|
tree
2018-11-05
Mark
A
braham
Remove
s
o
urce file with no content
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Fix non ascii characters
i
n manual
r
e
f
e
rences
commit
|
commitdiff
|
tree
2018-11-05
P
au
l
Ba
u
er
Fix fo
r
ma
t
ting is
s
ue
commit
|
commitdiff
|
tree
2018-11-02
Mark Abra
h
a
m
Quiet unused variable warnings
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Fu
l
ly
define s
y
mbols
i
n restraintpo
t
ential
.
h
commit
|
commitdiff
|
tree
2018-10-30
Mark Abraham
Updates to doc
s
for OpenCL support
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Fix
link f
o
r
m
atting
i
n deve
l
ope
r
manua
l
commit
|
commitdiff
|
tree
2018-10-26
Paul B
a
uer
Update u
s
er docu
m
entation overv
i
ew
commit
|
commitdiff
|
tree
2018-10-22
Pa
u
l Bauer
Prepare
f
or beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul
Bauer
GRO
M
ACS 2019
f
irst beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bau
e
r
Remov
e
unu
s
ed file
s
in
d
ocs
/
manual
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix segmentation fault
i
n gmx h
e
lix
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
r
ic Irrgang
Preparation for de-
d
uplicating
m
drun set
u
p
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eri
c
Irrg
a
ng
Add some
"
to do"s for MDModules
a
nd Impl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Ab
r
aham
Fix
c
omp
i
ler warn
i
ngs
commit
|
commitdiff
|
tree
2018-10-11
M
a
r
k
A
b
rah
a
m
Open
mdrun log file o
n
ly
o
n
ce
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong nam
e
for report-m
e
thods
tool
commit
|
commitdiff
|
tree
2018-10-10
Ber
k
Hess
Mo
v
e pul
l
output funct
i
on
s
to out
p
u
t
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
B
e
r
k Hess
M
inor refactoring i
n
bonded threading
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Add
n
ote to
a
void
c
onstraints=all-bonds
commit
|
commitdiff
|
tree
2018-10-03
Paul Bau
e
r
Change accepta
b
le pr
e
c
ision in
m
inimizer test
commit
|
commitdiff
|
tree
2018-10-03
M
.
E
r
ic Irrgang
C
o
mbine
private
s
ections
of Mdrunn
e
r de
f
ini
t
io
n
.
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Move
maxR
e
ferenceTemperatu
r
e(
)
to inputrec
commit
|
commitdiff
|
tree
2018-09-27
Paul
B
a
uer
Add mindis
t
output f
i
le check
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
I
mprove
update grou
p
rad
i
i
commit
|
commitdiff
|
tree
2018-09-27
Be
r
k
Hess
Reo
r
ganize RVec sca
l
ing
f
un
c
tions
commit
|
commitdiff
|
tree
2018-09-26
B
erk Hess
Support atom
grou
p
s in nb
n
xn_sear
c
h
commit
|
commitdiff
|
tree
2018-09-21
P
ascal Mer
z
Make
C
GLO_CH
E
CK_NUM
B
ER_OF_BO
N
D
ED_IN
T
ERACTI
O
NS require
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Pa
u
l Baue
r
Separate methods to create l
o
calto
p
and t_
t
opology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Change names of gmxapi:
:
Version functions
.
commit
|
commitdiff
|
tree
2018-09-19
Mark Ab
r
aham
Fix b
u
g
w
i
t
h stat
e
natoms in membed
commit
|
commitdiff
|
tree
2018-09-14
Paul Bau
e
r
Remove LaTeX file writing
from gmx check
commit
|
commitdiff
|
tree
2018-09-13
M
a
rk Ab
r
aham
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark
Abraha
m
S
e
p
arate simulation
d
at
a
bas
e
used in
t
e
s
t
s
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric
I
rrgang
Adjust load
e
r
path re
s
olution o
n
Mac OS
X
.
commit
|
commitdiff
|
tree
2018-09-05
Mar
k
Abraham
Be
q
u
ieter when fai
l
ing to d
e
tect
GPUs
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Improve stabili
t
y
of p
a
rallel
d
ocumentation bu
i
ld
commit
|
commitdiff
|
tree
2018-09-03
Paul Baue
r
Fix er
r
o
r in documentation buil
d
commit
|
commitdiff
|
tree
2018-09-03
K
evin Boyd
Correct info in Berendsen p-coupling mdp option
commit
|
commitdiff
|
tree
2018-09-03
Roland Schulz
Re
d
uce duplica
t
i
on in gpu_uti
l
s
commit
|
commitdiff
|
tree
2018-08-28
Paul Ba
u
er
Fix documenta
t
ion build without imagemagick
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Update to p
r
epare for 2018
.
4 point release
commit
|
commitdiff
|
tree
2018-08-23
Pa
u
l B
a
u
e
r
Version 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Mark Abr
a
ham
Per
m
it
P
ME on
G
PUs
o
n
l
y for dynami
c
al integra
t
ors
commit
|
commitdiff
|
tree
2018-08-21
Berk Hess
Ensure do
m
ains are lar
g
e enoug
h
for atom motion
commit
|
commitdiff
|
tree
2018-08-01
P
a
u
l
Bauer
Fix -
s
k
i
p option for gmx r
m
s
commit
|
commitdiff
|
tree
2018-07-24
Paul Ba
u
er
C
hange manual section on res
t
arts w/o
checkpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix
g
m
x sol
v
ate
w
i
t
h
multiple s
o
lvent molecu
l
e typ
e
s
commit
|
commitdiff
|
tree
2018-05-30
P
a
u
l Bauer
Disa
l
low
u
se of empty box information in solvent fil
e
s
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l
Bauer
S
plit up
topology section in manu
a
l
commit
|
commitdiff
|
tree
next