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Remove use of tuple in LINCS code for GPU implementation
2019-12-30
Paul
B
auer
Fix bu
i
ld er
r
or wit
h
wrong
n
ame fr
o
m cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Cha
n
ge
r
eleng to give infor
m
ati
o
n about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
Exte
n
d inf
o
rmati
o
n for GPU update
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
E
xclude
b
ui
l
d-
s
ystem files
f
rom CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Rem
o
ve m
e
mbed from
featur
e
s
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Deprecate
support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul
Bauer
Add
copyr
i
ght
c
he
c
k
and impro
v
e ca
c
he usage
commit
|
commitdiff
|
tree
2019-12-27
Pa
u
l Bauer
Merge ori
g
in/release-2019 into release-20
2
0
commit
|
commitdiff
|
tree
2019-12-23
P
aul Bauer
Add files for Git
l
ab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Pre
p
are for GROMACS
2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
B
auer
GRO
M
ACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
a
u
l Bauer
Revert "Fix
that tests intended
f
o
r multiple
ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix
w
ron
g
header in
rele
a
se
notes
commit
|
commitdiff
|
tree
2019-12-20
Paul
Bauer
GROMACS 2020
r
eleas
e
candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul B
a
uer
F
i
x regress
i
ontest
s
failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Ba
u
er
A
dd a
b
ility to set
O
MP and tMPI threa
d
for c
t
es
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build host for
CI build
s
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l
Bauer
Test paralle
l
mpi only with
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
er
Set corre
c
t d
e
pendency
for d
o
c build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
P
au
l
Bauer
Fi
x
compiler war
n
i
n
g about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l Bauer
F
ix formatti
n
g
error
commit
|
commitdiff
|
tree
2019-12-16
Pau
l
Bauer
Fix torsion
a
ngle calculatio
n
commit
|
commitdiff
|
tree
2019-12-13
P
a
u
l
Bauer
Che
c
k for
using co
r
rect hwloc headers and runti
m
e
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third beta release of GROM
A
C
S
2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "Enable GPU
u
p
dat
e
with DD when GPU c
o
mm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
a
u
l
Baue
r
Fix nig
h
tly
build by correctly
d
e
fining several
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
Set upda
t
e to run
o
n
GPU by
d
efau
l
t if possible
commit
|
commitdiff
|
tree
2019-12-01
Paul Baue
r
Use DOI for citing in referen
c
e m
a
nua
l
section
commit
|
commitdiff
|
tree
2019-11-29
Pau
l
Bau
e
r
Fix
u
naligned access with A
V
X
5
12
commit
|
commitdiff
|
tree
2019-11-29
Paul B
a
uer
Fix buil
d
erro
r
without
t
h
read or
r
e
gu
l
ar mp
i
commit
|
commitdiff
|
tree
2019-11-28
Paul Baue
r
C
heck for
u
sing correct hwloc head
e
rs and runtime
commit
|
commitdiff
|
tree
2019-11-28
P
aul
B
auer
Fi
x
p
o
stsubmit
commit
|
commitdiff
|
tree
2019-11-26
P
a
ul Ba
u
er
Fix un
u
sed v
a
riable warnin
g
in ewald co
d
e
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge
'origin/re
l
ease-2019' into release-202
0
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to run
clang
-
f
or
m
at update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate which versions are
no longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul
Bauer
A
pply cl
a
ng-format
to sou
r
c
e
tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Ba
u
er
Add build for
c
lang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Ba
u
er
S
p
lit up
s
ource code format
t
ing scripts
commit
|
commitdiff
|
tree
2019-11-01
Pau
l
Bauer
Second beta
r
elease of G
R
OMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Pau
l
Bauer
Prepar
e
for 2020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bau
e
r
Add validation of ta
r
ball builds
commit
|
commitdiff
|
tree
2019-10-31
P
aul Bauer
Use type of
e
xplicit s
i
ze in inm
e
mory
s
eriali
z
er
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merg
e
"
Merge branch 'rel
e
ase-2
0
19' into master"
commit
|
commitdiff
|
tree
2019-10-29
P
a
ul
Bauer
Merge branch 'rel
e
ase-20
1
9' into
m
aster
commit
|
commitdiff
|
tree
2019-10-18
Pa
u
l
Bauer
Use
c
lang-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Bau
e
r
Fix
b
ug in p
r
eproces
s
i
ng
commit
|
commitdiff
|
tree
2019-10-11
Paul
B
a
u
er
Add h
e
l
p
er
t
o reuse
gen
e
ra
t
ed
TPR
files in testing
commit
|
commitdiff
|
tree
2019-10-10
Pa
u
l Bauer
B
asi
c
populati
o
n
of
simu
l
ation workload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix failures
in cl
a
ng-8 night
l
y build
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Prepare fo
r
2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
GROMACS versi
o
n
2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain
ID handling in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
Re
v
e
rt
"
R
e
m
o
v
e updat
e
f
l
ag again"
commit
|
commitdiff
|
tree
2019-09-25
Pau
l
Bauer
G
ROMACS 2020 f
i
rst bet
a
release
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Bau
e
r
Merge branch r
e
le
a
s
e
-2019 into master
commit
|
commitdiff
|
tree
2019-09-24
Pa
u
l Bau
e
r
Re
a
d in TPR char buffe
r
as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add rele
a
se
notes for
m
o
d
ula
r
simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issues
when PME
rank requ
e
st beco
m
es n
e
gative
commit
|
commitdiff
|
tree
2019-09-23
Paul B
a
uer
C
h
ange MPI setup to communic
a
te TPR
a
s
buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Remove
u
pdate fla
g
again
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Add ba
s
ic inter
f
a
ce to
r
un update
o
n GPU
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Spli
t
up do_
t
px_body
functions
commit
|
commitdiff
|
tree
2019-09-18
Pa
u
l Baue
r
Read TPR file body i
n
buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Fix MSVC warning
commit
|
commitdiff
|
tree
2019-09-17
Paul B
a
uer
Add deprecation
n
ote for 32
b
it
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Forma
t
ting fixes fo
r
reference manual
commit
|
commitdiff
|
tree
2019-09-13
Pau
l
B
auer
F
ix ni
g
htly failures
commit
|
commitdiff
|
tree
2019-09-13
Paul Baue
r
A
d
d list
of unsupported fun
c
t
ions
i
n 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Remove -sub option from trjconv
commit
|
commitdiff
|
tree
2019-09-11
Paul B
a
u
e
r
A
d
d mi
s
si
n
g
gmxap
i
requirements
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Ba
s
ic too
l
chain to fac
i
l
i
ta
t
e GMXAPI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
D
i
sable
false positiv
e
warnin
g
i
n ICC
a
nd
MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Bau
e
r
Add indication
on
h
ow to enable ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
P
a
ul
Bauer
F
ix
n
ightly buil
d
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Ad
d
method to
e
x
tra
c
t
cl
u
s
t
e
rs from t
r
a
jectory
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
A
dd gmx co
n
ve
r
t-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
F
i
x return
v
a
lue
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
H
a
ve selections avail
a
ble for mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change tol
e
rance for
n
orm
a
l mode tests
commit
|
commitdiff
|
tree
2019-08-26
P
a
ul B
a
u
er
Remove
section checkin
g
api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Baue
r
R
e
move installed headers f
r
om CMa
k
e
commit
|
commitdiff
|
tree
2019-08-23
Paul B
a
uer
Removes checker for
installe
d
files
commit
|
commitdiff
|
tree
2019-08-09
Pa
u
l Bauer
Add conversion from
l
ega
c
y to
modern mat
r
ix
type
commit
|
commitdiff
|
tree
2019-08-05
P
aul B
a
uer
Ad
d
r
e
p
lacements for pbc enu
m
erat
i
o
ns
commit
|
commitdiff
|
tree
2019-08-05
P
au
l
Bauer
Add
free
function to conver
t
m
a
trix type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
M
erge rel
e
ase-2019
into mast
e
r
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add
w
ra
p
per f
o
r outputadapter method
s
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
Fix doxygen in coordianteio
f
iles
commit
|
commitdiff
|
tree
2019-07-24
Paul Bau
e
r
Add output
a
d
a
pters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend MDLogger leve
l
s
commit
|
commitdiff
|
tree
2019-07-17
Pau
l
B
auer
M
o
ve met
h
ods out from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix li
n
k
to a
c
pype repos
i
t
ory
commit
|
commitdiff
|
tree
2019-07-09
Pau
l
B
aue
r
Fix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
Paul Bau
e
r
Fix i
s
sue
s
found by cl
a
ng
-
tidy
7
commit
|
commitdiff
|
tree
2019-07-02
Paul
B
aue
r
Fix bug
in gmx xpm2p
s
commit
|
commitdiff
|
tree
2019-06-20
Paul Bauer
U
s
e ISerializer
for T
P
R
f
i
le IO
commit
|
commitdiff
|
tree
2019-06-19
Paul
B
auer
Split tpr hea
d
er readi
n
g reading from
tpr b
o
dy
commit
|
commitdiff
|
tree
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