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GROMACS version 2020.3
2020-07-09
Paul
B
a
u
er
GROMACS
v
er
s
ion
2
020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Paul
Ba
u
e
r
Change buil
d
s that
use fail
i
ng do
c
ker containers
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make
D
SSP default path
c
o
n
f
i
g
urable
commit
|
commitdiff
|
tree
2020-06-12
Pa
u
l Bauer
F
ix
false initi
a
liz
a
tion values in gmx hbon
d
commit
|
commitdiff
|
tree
2020-06-11
Pa
u
l
Bauer
Fix fals
e
initializa
t
ion valu
e
s i
n
gmx
hbond
commit
|
commitdiff
|
tree
2020-06-10
P
a
ul Bauer
Proper fix for gmx do_dss
p
commit
|
commitdiff
|
tree
2020-06-05
P
aul
Bauer
Fix segm
e
n
tati
o
n f
a
ult
w
h
en readin
g
ene
r
gy terms
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Correct regu
l
ar expression for clang-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-22
P
a
ul
Bauer
Avoid parsing of fatalerror
.
cpp as lint
fail
u
re
commit
|
commitdiff
|
tree
2020-05-05
Paul
B
auer
Fix c
o
pyright
commit
|
commitdiff
|
tree
2020-05-04
Pa
u
l Bauer
Fix cmake erro
r
: Mixed st
y
les of target_link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
P
a
ul Bauer
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROMACS ver
s
i
on
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l
Bauer
Print base comm
i
t for
source l
i
nters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix inco
r
rect
header an
d
linter scripts
commit
|
commitdiff
|
tree
2020-04-30
P
a
u
l Bauer
D
i
s
a
l
l
o
w
com
b
i
nation of
gcc > 9 a
n
d I
B
M_VSX
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use te
s
t conversion scr
i
pt from so
u
rce
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix se
g
mentation fa
u
lt
in d
o
_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build
pyth
o
n pa
c
kage
for d
o
cumentat
i
o
n bui
l
d
s
commit
|
commitdiff
|
tree
2020-04-27
Paul Baue
r
F
i
x warning for ret
u
r
n
type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix bug in source
v
erification on Wi
n
dows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fix copyright header
commit
|
commitdiff
|
tree
2020-04-25
Pa
u
l Baue
r
Use branch point also for form
a
t and copyr
i
ght check
commit
|
commitdiff
|
tree
2020-04-24
Pa
u
l B
a
uer
F
i
x
parallel testing
commit
|
commitdiff
|
tree
2020-04-22
Paul
B
auer
Copy of CI from
ma
s
ter to 2020
commit
|
commitdiff
|
tree
2020-03-22
P
aul B
a
uer
Fix re
l
ease
b
uilds on
G
i
t
lab with regressiontests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
A
d
d Do
c
um
e
ntation build to script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
A
d
d
s
cript to g
e
nerate CI Do
c
k
e
r
files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Ad
d
r
e
q
uired I
n
fras
t
ructure for G
i
t
lab
m
erges
commit
|
commitdiff
|
tree
2020-03-18
P
aul Bauer
Fix i
m
age
m
i
xup
for GItl
a
b doc
builds
commit
|
commitdiff
|
tree
2020-03-07
Paul Baue
r
Add clang-tidy sc
r
ipt
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
P
a
ul Bauer
Versio
n
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
P
aul Bauer
Al
w
ays
hash fil
e
s when building fro
m
release tar
b
all
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add
C
uda build to
g
itlab
C
I
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
e
vert "Remove froz
e
n atoms from VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
P
aul
B
a
uer
Re
m
ove frozen atoms from VC
M
group
s
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l Ba
u
e
r
Merge
branch release-
2
019 into rele
a
se-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define
all
CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Paul Bau
e
r
Version 2
0
19
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
Bauer
Avoid
intege
r
ov
e
rflow in di
s
persi
o
n correction
commit
|
commitdiff
|
tree
2020-02-25
Paul B
a
ue
r
R
e
v
ert "Ex
p
o
s
e
v
site co
u
nting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
F
ix clang-6 image templa
t
e
commit
|
commitdiff
|
tree
2020-01-29
P
aul Bauer
Workaround
for Gitlab a
r
c
h
ive size
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 fo
r
python fil
e
reading
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
F
i
x
d
o
cumenta
t
io
n
e
r
r
o
r with doxy
g
en >
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actually
fix Gitlab
doc
bu
i
ld
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix
bad link in developer docs
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
Fix nightly build failure
on Gi
t
lab
commit
|
commitdiff
|
tree
2020-01-13
P
aul Bauer
Revert "Exclu
d
e build-s
y
s
t
e
m
f
iles from
C
Pack"
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul
B
auer
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l
Ba
u
e
r
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
e
r
Reve
r
t "GROMACS 2020 rele
a
se"
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l Baue
r
GR
O
M
ACS 2020 release
commit
|
commitdiff
|
tree
2019-12-30
Paul Bau
e
r
Fix build error with
wrong name from
c
a
c
h
ed c
m
ake file
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Change releng to give information about Git
l
ab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend in
f
orma
t
ion for
G
PU update
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Exclude bui
l
d-system files from
CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Remove
m
embed from features
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
D
ep
r
ecate su
p
port fo
r
A
r
mv
7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Ad
d
co
p
yright check and imp
r
ove cache usage
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Me
r
ge origin/release-2019
into
r
elease-
2
020
commit
|
commitdiff
|
tree
2019-12-23
Paul
Ba
u
er
Add files for G
i
tl
a
b CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Pr
e
pare for
GROMACS 2
0
19
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Ba
u
er
G
ROMACS ve
r
sion 201
9
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul
Bauer
R
e
vert
"
Fix that tests intended fo
r
mu
l
tiple
r
anks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
F
i
x
wrong
h
e
ader in r
e
lease
n
otes
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
auer
GROM
A
CS 20
2
0 release
c
andid
a
t
e
commit
|
commitdiff
|
tree
2019-12-19
Pau
l
Bauer
Fix re
g
r
essiontests failin
g
with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add abil
i
t
y
to s
e
t O
M
P and t
M
PI thread f
o
r ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore bui
l
d
h
ost for
C
I
builds
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Test parall
e
l mpi
only
w
ith
o
penmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct depend
e
n
cy
for doc buil
d
on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compi
l
er war
n
ing ab
o
u
t
extra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix
f
ormattin
g
err
o
r
commit
|
commitdiff
|
tree
2019-12-16
Paul B
a
u
e
r
Fix t
o
rsion angle c
a
l
c
ula
t
ion
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Check
for u
s
ing correct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-12-03
P
aul Bauer
Third beta release of GROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul
B
a
uer
Revert
"Enab
l
e GPU update with DD when GPU comm f
e
atures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix
nightly
bu
i
ld by correctly defining several
commit
|
commitdiff
|
tree
2019-12-02
Pa
u
l
Bauer
Set
u
pdate
t
o
ru
n
on GPU by default if possib
l
e
commit
|
commitdiff
|
tree
2019-12-01
P
a
ul
Baue
r
Use DOI for citing in refer
e
nce ma
n
ual section
commit
|
commitdiff
|
tree
2019-11-29
Paul B
a
uer
Fix unali
g
ne
d
access with AVX512
commit
|
commitdiff
|
tree
2019-11-29
Paul
B
auer
Fix b
u
ild erro
r
withou
t
t
hread or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Chec
k
for us
i
ng co
r
rect hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
F
i
x
postsubmit
commit
|
commitdiff
|
tree
2019-11-26
P
a
u
l Bauer
Fix
u
nused variable warnin
g
in e
w
ald code
commit
|
commitdiff
|
tree
2019-11-20
Paul
B
au
e
r
Me
r
ge 'origin
/
rele
a
se-2019' into
r
elease-20
2
0
commit
|
commitdiff
|
tree
2019-11-14
P
aul B
a
u
er
F
ix formatti
n
g error
commit
|
commitdiff
|
tree
2019-11-13
Pa
u
l Bauer
Add build to run clang-
f
ormat
u
p
d
ate on J
e
nkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bau
e
r
Indicate
which versions are
n
o longer supported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
A
pply clang-format to s
o
urce
tr
e
e
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
A
d
d bu
i
l
d
f
or clang-format
commit
|
commitdiff
|
tree
2019-11-04
P
aul Bauer
Split up source c
o
de f
o
r
matting
s
cript
s
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
S
e
c
o
nd beta
release of
GRO
M
ACS
20
2
0
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Pre
p
are for 2020 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
A
dd validation of tarball b
u
il
d
s
commit
|
commitdiff
|
tree
2019-10-31
Paul Bauer
Use type of exp
l
i
cit siz
e
in inmemoryse
r
ializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Ba
u
e
r
Merge "Merge branch 're
l
ea
s
e
-
2019' into
master
"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
M
e
rge
b
ranc
h
'rel
e
a
se-2019'
i
n
to master
commit
|
commitdiff
|
tree
next