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GROMACS version 2020.3
2020-07-09
P
aul Bauer
GROM
A
C
S v
e
rsion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Paul Ba
u
er
Change build
s
that use faili
n
g
do
c
ker containers
commit
|
commitdiff
|
tree
2020-06-26
P
a
u
l B
a
uer
Make DSSP
d
efau
l
t path con
f
igurab
l
e
commit
|
commitdiff
|
tree
2020-06-12
Paul Baue
r
F
ix false initial
i
za
t
i
o
n values in g
m
x
hbond
commit
|
commitdiff
|
tree
2020-06-11
Pa
u
l Bauer
F
ix fals
e
initializatio
n
values i
n
gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
P
a
ul
Bauer
P
roper fix fo
r
gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix
s
egmentation fault
when
read
i
ng
e
ne
r
gy te
r
m
s
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Correct regular expres
s
ion
for clang
-
tidy
.
s
h
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
A
v
o
id p
a
rsing of fatalerr
o
r
.
cpp as
lint failure
commit
|
commitdiff
|
tree
2020-05-05
Paul
B
auer
Fix co
p
yright
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul Bauer
Fix cmake
e
rror: Mixed
s
t
yles of
target_li
n
k_libr
a
ries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
P
a
u
l
B
auer
Prep
a
r
e f
o
r 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
G
RO
M
A
C
S
versio
n
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Pr
i
n
t
b
as
e
commit for
s
ourc
e
l
i
nters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix incorrect heade
r
and lint
e
r scripts
commit
|
commitdiff
|
tree
2020-04-30
Paul
Bau
e
r
Disallow
c
ombinat
i
on of gcc > 9 and I
B
M_VSX
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use test conversion script f
r
om source
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix se
g
mentation fault
in d
o
_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Bui
l
d python package for docume
n
tation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Fix
warning f
o
r return type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
F
i
x bug in source v
e
rif
i
c
ation on Win
d
ows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fix
c
opyright header
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use branch point also for forma
t
a
n
d c
o
pyrigh
t
check
commit
|
commitdiff
|
tree
2020-04-24
Paul Bauer
Fix par
a
llel
testi
n
g
commit
|
commitdiff
|
tree
2020-04-22
Pau
l
Baue
r
C
opy o
f
CI from
ma
s
ter to
2
0
20
commit
|
commitdiff
|
tree
2020-03-22
Paul Ba
u
er
Fi
x
release builds on
Gitlab
w
ith regressio
n
tests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Ad
d
Doc
u
menta
t
ion build t
o
s
c
ript
commit
|
commitdiff
|
tree
2020-03-20
Pa
u
l
Bauer
Add script to generate CI D
o
cker files
commit
|
commitdiff
|
tree
2020-03-19
P
aul
Bauer
Add
r
equired
Infrastructure for Git
l
ab merges
commit
|
commitdiff
|
tree
2020-03-18
Pau
l
Bau
e
r
F
i
x image
m
ixu
p
for GIt
l
ab doc b
u
ilds
commit
|
commitdiff
|
tree
2020-03-07
Paul B
a
uer
A
dd clang-tidy script
commit
|
commitdiff
|
tree
2020-03-03
P
a
ul Bauer
P
repa
r
e f
o
r
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
P
a
u
l
Bauer
A
l
ways hash files
when bui
l
ding
f
rom release
tar
b
all
commit
|
commitdiff
|
tree
2020-03-02
P
a
u
l
Bau
e
r
Add Cuda build to gitl
a
b
C
I
commit
|
commitdiff
|
tree
2020-03-02
Paul
Bauer
Rev
e
rt "Remove fr
o
zen atoms from VCM group
s
"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
emove frozen atoms from VCM
group
s
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Merge branch re
l
e
a
se-20
1
9 into
r
el
e
a
s
e-
2
020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
D
e
fine all
C
PU
N
B kern
e
ls
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
uer
Versio
n
2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid integer overflow in dispersion
c
orrectio
n
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
Bauer
Revert "Expose
vs
i
te count
i
ng"
commit
|
commitdiff
|
tree
2020-02-24
Pau
l
Bauer
Fi
x
cla
n
g-
6
ima
g
e templ
a
te
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
auer
W
or
k
aroun
d
f
or Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-24
P
aul
B
auer
Us
e
u
t
f
-8 for py
t
hon fi
l
e r
e
ading
commit
|
commitdiff
|
tree
2020-01-21
Paul Ba
u
er
F
i
x
d
o
cumentation error with d
o
xy
g
en >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actu
a
l
ly fix Gitlab doc build
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix
b
ad li
n
k in developer doc
s
commit
|
commitdiff
|
tree
2020-01-16
P
a
ul Bauer
Fix nigh
t
ly build
f
ailure on
G
itlab
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Revert "Exclude b
u
ild-sy
s
t
e
m files fr
o
m CPack
"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepa
r
e for 202
0
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 202
0
release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Rever
t
"
G
ROMACS 2020
rele
a
se"
commit
|
commitdiff
|
tree
2020-01-01
P
au
l
Bauer
GROMACS
202
0
release
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix buil
d
err
o
r with wrong name
f
rom cached
c
m
a
ke file
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Change releng to give in
f
o
r
mation about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend inf
o
rm
a
tion
for GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
a
u
er
Exclude build-system
f
iles f
r
om
C
Pa
c
k
commit
|
commitdiff
|
tree
2019-12-28
P
aul Baue
r
Remove membed
f
rom featu
r
es
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l B
a
ue
r
Deprecate sup
p
ort f
o
r Arm
v
7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bau
e
r
Add copy
r
ight check and
i
m
p
r
o
v
e
ca
c
he usage
commit
|
commitdiff
|
tree
2019-12-27
P
a
ul
B
auer
Merge origin/relea
s
e-2
0
19
i
n
t
o
r
elease
-
20
2
0
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add files for Git
l
ab C
I
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Baue
r
Prepare for GROMAC
S
2
019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
GROMACS version 20
1
9
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
aul Bauer
Revert "Fix tha
t
tests intende
d
for multi
p
le ran
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
F
i
x wro
n
g header in release note
s
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
GROMACS 2020 release candidat
e
commit
|
commitdiff
|
tree
2019-12-19
Paul
B
a
uer
Fix regre
s
siontests fa
i
ling wi
t
h ct
e
st
commit
|
commitdiff
|
tree
2019-12-18
P
aul Baue
r
A
d
d
a
b
i
lity to set
OMP and tMPI thre
a
d for
cte
s
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bau
e
r
I
gnor
e
bui
l
d host for
CI builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
T
e
st para
l
l
e
l mpi only wit
h
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct
dep
e
ndency for
d
oc bu
i
ld
on
g
mxap
i
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler
w
arning about extra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Fix f
o
r
matt
i
n
g error
commit
|
commitdiff
|
tree
2019-12-16
Paul Baue
r
F
ix tor
s
ion
a
ngle calcu
l
ation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Chec
k
for using co
r
rect hwloc headers and run
t
ime
commit
|
commitdiff
|
tree
2019-12-03
Paul
B
auer
Thi
r
d b
e
ta release
of GROMACS 202
0
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Reve
r
t "Enable G
P
U update with DD when
G
PU c
o
mm
features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix ni
g
htl
y
build
b
y cor
r
ectly defining se
v
era
l
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
S
et upd
a
te to run
o
n GPU by default if
p
ossible
commit
|
commitdiff
|
tree
2019-12-01
P
a
ul
Bauer
U
s
e DOI fo
r
citing i
n
reference manual s
e
ction
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix unaligned
a
c
cess with AVX512
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build er
r
o
r witho
u
t thread or regular m
p
i
commit
|
commitdiff
|
tree
2019-11-28
Paul Bau
e
r
Check for
u
sing cor
r
e
ct hwloc heade
r
s
a
nd runtime
commit
|
commitdiff
|
tree
2019-11-28
Pa
u
l Bauer
Fix
postsubmit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
Fix unused vari
a
b
l
e warning
i
n ewald code
commit
|
commitdiff
|
tree
2019-11-20
Paul Ba
u
e
r
Merge 'origin/relea
s
e
-
2019' int
o
releas
e
-2020
commit
|
commitdiff
|
tree
2019-11-14
P
aul Baue
r
Fix format
t
ing error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add bu
i
l
d
to run clang-f
o
r
mat update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
P
a
ul Bauer
Indicate which
v
e
rsions a
r
e no longe
r
suppo
r
ted
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
A
p
p
ly clan
g
-format
t
o source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Baue
r
A
d
d build for clang-
f
ormat
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l Bau
e
r
Split up
s
ource code formatting script
s
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Seco
n
d beta release of GROMACS 202
0
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prepare for 2020
b
eta 2
commit
|
commitdiff
|
tree
2019-11-01
P
a
ul Bauer
Add valida
t
ion of tarball builds
commit
|
commitdiff
|
tree
2019-10-31
Paul Bau
e
r
U
se
type of expli
c
it size in inmemorys
e
r
ializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Mer
g
e "Me
r
ge branch 'release-2019'
into
master"
commit
|
commitdiff
|
tree
2019-10-29
P
a
u
l
Bauer
Merge branch
'release-2019' in
t
o master
commit
|
commitdiff
|
tree
next