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GROMACS 2020 release candidate
2019-12-20
P
aul Bauer
GROMACS 2
0
20 release candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
F
i
x regressio
n
tests
f
ailin
g
with
ctest
commit
|
commitdiff
|
tree
2019-12-18
P
a
u
l
B
au
e
r
Add
a
bilit
y
t
o
s
et
O
MP and tMPI
thread fo
r
ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build hos
t
for CI buil
d
s
commit
|
commitdiff
|
tree
2019-12-17
Paul
Bauer
Test
p
arallel mpi only with openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
S
et c
o
r
r
ect
depend
e
nc
y
fo
r
doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul B
a
u
e
r
Fix compiler warnin
g
about extra
;
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul Bauer
Third
b
e
ta re
l
ease o
f
GROM
A
CS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "Enab
l
e GPU updat
e
with D
D
when GPU comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
F
i
x
ni
g
htly
build by correctly d
e
fining several
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
Set update to r
u
n
on GP
U
b
y de
f
ault if possi
b
le
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
Use DOI for
citin
g
in referen
c
e manual section
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fi
x
u
naligned
a
cc
e
ss with
A
V
X512
commit
|
commitdiff
|
tree
2019-11-29
Pa
u
l
B
auer
Fix
build error witho
u
t thre
a
d or regular
m
pi
commit
|
commitdiff
|
tree
2019-11-28
P
au
l
Bauer
C
h
eck
f
or
u
sin
g
co
r
rect hwloc h
e
aders and runt
i
me
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-11-26
Pa
u
l Baue
r
Fi
x
unuse
d
variable warning in ewald code
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'origin/release
-
2019' into releas
e
-2020
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix for
m
atting error
commit
|
commitdiff
|
tree
2019-11-13
Pa
u
l Bauer
Add build to run cla
n
g-format update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul B
a
uer
Ind
i
ca
t
e which versi
o
ns a
r
e
n
o longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bau
e
r
Apply clang-format
t
o
source
t
ree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add bu
i
ld for clang-
f
or
m
at
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Sp
l
it up
s
ource co
d
e formatting scripts
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
u
e
r
Second beta re
l
eas
e
of GROMA
C
S
2020
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prepare for 2020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add
validation of tarbal
l
builds
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Use t
y
pe of explicit s
i
ze in inmemoryseria
l
iz
e
r
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merg
e
"Merge
br
a
nch 'rel
e
ase
-
2019' into master"
commit
|
commitdiff
|
tree
2019-10-29
Paul Baue
r
Merge branch '
r
elease-
2
019' into master
commit
|
commitdiff
|
tree
2019-10-18
Paul B
a
uer
U
se clan
g
-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Pau
l
B
auer
F
i
x bug
in prep
r
o
cessi
n
g
commit
|
commitdiff
|
tree
2019-10-11
Paul B
a
uer
A
d
d h
e
lper to reuse generated TPR files in testin
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Baue
r
B
a
sic population of simulation
w
orkload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix fai
l
u
r
es in cla
n
g-8 nigh
t
ly
buil
d
commit
|
commitdiff
|
tree
2019-10-02
Paul Ba
u
er
Prepare for 20
1
9
.
5
commit
|
commitdiff
|
tree
2019-10-02
P
aul
B
auer
G
R
OMACS version 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul
B
a
uer
F
ix chain I
D
handli
n
g in make_
n
dx
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
R
eve
r
t "
R
emov
e
up
d
ate flag again"
commit
|
commitdiff
|
tree
2019-09-25
Paul Baue
r
GROM
A
CS
2
020 first be
t
a release
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul Bauer
Add test for
n
oappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge branch release-2019 into
master
commit
|
commitdiff
|
tree
2019-09-24
Pau
l
Baue
r
Read in
TP
R
char buffer as vector
commit
|
commitdiff
|
tree
2019-09-24
P
au
l
Bauer
Add release notes f
o
r
modular sim
u
lator
commit
|
commitdiff
|
tree
2019-09-23
Paul
Bauer
Fix is
s
ue
s
whe
n
PME rank requ
e
st becomes negativ
e
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Chan
g
e
MPI setup to
c
ommun
i
c
a
te TPR
as buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bauer
Remove up
d
ate flag again
commit
|
commitdiff
|
tree
2019-09-19
Paul
Bauer
Add
basic
i
nterface to run upda
t
e
o
n GPU
commit
|
commitdiff
|
tree
2019-09-19
Pau
l
Bauer
Split u
p
do_tpx_body
f
unctions
commit
|
commitdiff
|
tree
2019-09-18
Paul Bau
e
r
Rea
d
T
P
R f
i
le bod
y
i
n buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul
B
auer
F
i
x MS
V
C warning
commit
|
commitdiff
|
tree
2019-09-17
Paul Ba
u
e
r
Add depr
e
cation note for 32 bi
t
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Formatting fixes for refere
n
ce manual
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Fix nig
h
tly failu
r
es
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Add li
s
t of unsu
p
ported functions i
n
2
0
20
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l
B
auer
Rem
o
ve -
s
ub
option from trjcon
v
commit
|
commitdiff
|
tree
2019-09-11
Paul B
a
uer
Add missing
g
mxap
i
r
e
q
uiremen
t
s
commit
|
commitdiff
|
tree
2019-09-11
P
aul Bauer
Basic toolchain to facil
i
ta
t
e GMXAPI
b
uild
commit
|
commitdiff
|
tree
2019-09-11
P
a
u
l Bauer
Di
s
able fals
e
positiv
e
w
a
rning in ICC a
n
d MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add i
n
dication
on how t
o
en
a
b
le ImageMagi
c
k convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Fix nigh
t
ly
b
u
i
ld
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add
m
eth
o
d
to extract clusters f
r
om tra
j
ect
o
ry
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Ad
d
gm
x
c
o
nvert-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Fix
r
eturn value
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Ha
v
e selec
t
ions
a
vail
a
ble f
o
r
mdrun on
l
y
commit
|
commitdiff
|
tree
2019-08-28
Paul Baue
r
Ch
a
nge tole
r
ance for normal mod
e
t
e
s
ts
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Re
m
ove sec
t
ion checking api l
e
v
e
l
commit
|
commitdiff
|
tree
2019-08-26
P
a
ul Bauer
Remov
e
i
nstal
l
ed headers f
r
om C
M
ake
commit
|
commitdiff
|
tree
2019-08-23
Paul Ba
u
er
Remo
v
es ch
e
c
ker fo
r
installed fil
e
s
commit
|
commitdiff
|
tree
2019-08-09
P
aul Bauer
Add conv
e
r
s
ion fr
o
m legacy
t
o modern matrix type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
A
dd replacements
for pbc enumerations
commit
|
commitdiff
|
tree
2019-08-05
P
a
u
l
Bau
e
r
A
d
d f
r
ee
fun
c
tio
n
to
convert matrix type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
M
erge release-2019 into
mas
t
e
r
commit
|
commitdiff
|
tree
2019-07-30
P
a
ul Bau
e
r
Add wrapper
f
or outputada
p
ter
m
ethods
commit
|
commitdiff
|
tree
2019-07-24
Paul Bauer
F
i
x d
o
xyge
n
in coo
r
diant
e
i
o
files
commit
|
commitdiff
|
tree
2019-07-24
P
a
ul
B
auer
Add outputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul
B
a
uer
Exte
n
d MDLo
g
g
er le
v
els
commit
|
commitdiff
|
tree
2019-07-17
P
au
l
B
a
u
e
r
M
o
ve
m
e
t
h
ods out
f
rom trj
c
onv
commit
|
commitdiff
|
tree
2019-07-09
Paul
B
a
uer
F
ix link to a
c
pype repository
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix p
o
stsubmit
commit
|
commitdiff
|
tree
2019-07-08
P
a
ul Bauer
Fix iss
u
es found by c
l
a
n
g-t
i
dy
7
commit
|
commitdiff
|
tree
2019-07-02
Paul Baue
r
Fix bug
i
n gmx x
p
m2ps
commit
|
commitdiff
|
tree
2019-06-20
Paul
B
auer
Use
I
S
erializer for TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul
B
auer
Split tpr header
r
ead
i
ng
rea
d
ing
fro
m
tpr
body
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Fix
gmx dump
commit
|
commitdiff
|
tree
2019-06-18
P
aul B
a
ue
r
Extend
I
Serializer functionality
commit
|
commitdiff
|
tree
2019-06-14
Paul
Bauer
Prepare for 201
9
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 201
9
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge bran
c
h re
l
ease-2018
i
n
to releas
e
-2019
commit
|
commitdiff
|
tree
2019-06-12
Pau
l
Bauer
Fix q
s
ort not
b
ein
g
define
d
on Apple Cl
a
ng
commit
|
commitdiff
|
tree
2019-06-11
Paul Bau
e
r
Fix
re
s
idue
and mole
c
ule ind
e
xi
n
g
i
n select
i
o
n
s
commit
|
commitdiff
|
tree
2019-06-11
P
a
ul Bauer
Extend
information f
o
r gmx
c
pp sy
n
tax er
r
or
.
commit
|
commitdiff
|
tree
2019-06-11
Pau
l
Bauer
Add check fo
r
too
m
any gr
i
d
points
i
n hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Ver
s
io
n
2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
A
d
d more info
f
o
r wrong line endi
n
g
s
commit
|
commitdiff
|
tree
2019-05-24
P
a
u
l
B
auer
Fix PQR fo
r
matting
commit
|
commitdiff
|
tree
2019-05-24
P
a
ul
Bauer
Fix membra
n
e embedd
i
ng
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
A
dd check
f
o
r
a
l
locating too
m
any inte
r
actions
commit
|
commitdiff
|
tree
2019-05-13
Paul
Bauer
Prepar
e
for
2
018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Pau
l
B
auer
Fix math
f
orma
t
ting in refer
e
nce manual
commit
|
commitdiff
|
tree
next