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GROMACS version 2020.2
2020-04-30
Paul
B
a
u
er
G
ROMACS ver
s
i
on 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Print b
a
se co
m
mit for s
o
ur
c
e
linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
Fix incorrect heade
r
and linter
s
cripts
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
i
sallow combinatio
n
of
g
cc > 9 and IB
M
_VSX
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul Bau
e
r
Use test conversio
n
script
f
rom
sour
c
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
i
x segmentation fault in do_
d
s
sp
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
Build python p
a
ckage
f
or docum
e
ntation b
u
il
d
s
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix warning for
r
e
t
u
r
n
ty
p
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix
b
ug in source verif
i
cation on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
F
ix copyright header
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use branch po
i
nt also
f
or format and c
o
p
yright che
c
k
commit
|
commitdiff
|
tree
2020-04-24
Paul Baue
r
F
i
x
parallel t
e
st
i
ng
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy of CI from master to 2020
commit
|
commitdiff
|
tree
2020-03-22
Paul B
a
uer
Fix release
builds on Gitlab with regre
s
siontests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Add Docu
m
ent
a
tion
b
ui
l
d to script
commit
|
commitdiff
|
tree
2020-03-20
Paul Ba
u
er
A
d
d
script to generat
e
CI Docker fi
l
es
commit
|
commitdiff
|
tree
2020-03-19
P
aul Bauer
Ad
d
r
e
quired Infr
a
structure f
o
r Gi
t
la
b
merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
F
ix
image mix
u
p for GIt
l
ab doc builds
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
A
d
d
clang-t
i
dy script
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
B
a
uer
Prepare fo
r
2
0
20
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Vers
i
o
n
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
B
au
e
r
A
l
ways hash fi
l
es when building
from releas
e
tarb
a
ll
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
A
d
d
Cu
d
a
b
u
i
ld to gitlab C
I
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bauer
Reve
r
t
"Remove frozen atoms from VCM gr
o
u
p
s
"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remove frozen atoms from
VCM
groups
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul Ba
u
er
M
erge
branch release-
2
019
i
nto relea
s
e-2
0
20
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
D
efin
e
all
C
PU NB ke
r
nels
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul
B
a
u
e
r
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
B
auer
Avoid integer o
v
e
r
flow in dispersion
correct
i
o
n
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Rever
t
"Expose vs
i
te
c
ounting"
commit
|
commitdiff
|
tree
2020-02-24
P
a
ul Baue
r
F
ix c
l
ang
-
6
i
m
age template
commit
|
commitdiff
|
tree
2020-01-29
P
a
ul Bauer
W
orka
r
oun
d
for Gitl
a
b archive
size
commit
|
commitdiff
|
tree
2020-01-24
Pau
l
Bauer
Use utf-8
for pyth
o
n
file readin
g
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
F
i
x
documentati
o
n er
r
o
r
wi
t
h doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actually f
i
x Gitlab d
o
c
build
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
auer
Fix bad link in
d
e
ve
l
oper d
o
cs
commit
|
commitdiff
|
tree
2020-01-16
Paul
Bauer
Fi
x
nightl
y
build failure o
n
Gitlab
commit
|
commitdiff
|
tree
2020-01-13
P
aul Bauer
Rever
t
"Exclude build-
s
yste
m
f
iles fro
m
CP
a
ck"
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l
B
au
e
r
Prepare
f
or 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020 re
l
ease
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Rever
t
"
G
ROM
A
CS 2020 relea
s
e
"
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul Bau
e
r
GROMACS 2020
release
commit
|
commitdiff
|
tree
2019-12-30
Pa
u
l Bauer
Fix build e
r
r
o
r
with wrong name from cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bau
e
r
Cha
n
g
e releng to
give
informa
t
ion about
G
itl
a
b
commit
|
commitdiff
|
tree
2019-12-28
Paul Ba
u
er
Extend informatio
n
f
o
r
GPU
u
p
date
commit
|
commitdiff
|
tree
2019-12-28
P
aul B
a
uer
E
x
cl
u
de build-system files from C
P
a
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Remove m
e
mbed
fr
o
m
features
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Deprecate s
u
pport for Arm
v
7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add
c
opyright check a
n
d i
m
prove
c
ach
e
usa
g
e
commit
|
commitdiff
|
tree
2019-12-27
P
a
ul Bauer
Merg
e
o
r
igin/releas
e
-2019 into release-2020
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add files for Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul B
a
uer
Prepare for
G
ROMAC
S
2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l B
a
uer
G
R
O
M
ACS version 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Reve
r
t "Fix that tests intended for
m
ultiple r
a
nks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Baue
r
Fix wr
o
ng header in rel
e
ase notes
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
a
uer
GROMACS 2020 releas
e
candid
a
te
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
F
i
x regressiontest
s
failing
with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Baue
r
Add ability to set OMP and tMPI thread for ctest
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
Bauer
Ignore
b
u
i
ld
h
o
s
t for CI
bu
i
lds
commit
|
commitdiff
|
tree
2019-12-17
Paul B
a
ue
r
Tes
t
para
l
lel m
p
i only with openmp
commit
|
commitdiff
|
tree
2019-12-17
Pau
l
B
auer
Set c
o
rr
e
ct dependency for doc
build on
g
m
xapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
Fix compile
r
warning about extra ;
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
F
ix f
o
rmatting er
r
o
r
commit
|
commitdiff
|
tree
2019-12-16
P
a
ul Bauer
Fix torsi
o
n ang
l
e calculatio
n
commit
|
commitdiff
|
tree
2019-12-13
Paul
Bauer
Check for using correct h
w
l
oc
h
eaders and runt
i
me
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Thir
d
beta rele
a
se
of GROM
A
CS 202
0
commit
|
commitdiff
|
tree
2019-12-03
Paul Bau
e
r
Revert "
E
nable GPU update
w
i
t
h DD when
GP
U
co
m
m fea
t
ures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bau
e
r
Fix nightly build by correctly definin
g
severa
l
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
Set update t
o
ru
n
o
n GPU
by default if po
s
s
i
ble
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
Use D
O
I for citing in
reference
m
anual section
commit
|
commitdiff
|
tree
2019-11-29
P
a
ul Bauer
Fix unalig
n
ed
a
ccess w
i
th AVX512
commit
|
commitdiff
|
tree
2019-11-29
P
aul Bauer
Fix build error without thread
or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul
B
aue
r
Check for using co
r
r
e
ct hwloc
headers
and
r
u
n
time
commit
|
commitdiff
|
tree
2019-11-28
Paul Baue
r
Fix postsub
m
it
commit
|
commitdiff
|
tree
2019-11-26
Paul Ba
u
er
Fix unus
e
d va
r
iable
warni
n
g in ewa
l
d
code
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge
'
origin/release-2019' into
rel
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-14
Pau
l
Bauer
Fix formatting err
o
r
commit
|
commitdiff
|
tree
2019-11-13
Paul
B
auer
Add bui
l
d to run cla
n
g-format upd
a
te on
Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate which
versions are no long
e
r sup
p
o
r
ted
commit
|
commitdiff
|
tree
2019-11-07
Paul
Bau
e
r
Apply
clang-forma
t
to s
o
urce
t
ree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build
f
or clang-forma
t
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Split up sourc
e
code fo
r
matti
n
g
sc
r
ipts
commit
|
commitdiff
|
tree
2019-11-01
Paul
Bauer
Second
b
eta r
e
lease o
f
G
ROMACS 2
0
20
commit
|
commitdiff
|
tree
2019-11-01
Paul Bau
e
r
Prep
a
re for 2020 bet
a
2
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Add validation of t
a
r
ball bu
i
lds
commit
|
commitdiff
|
tree
2019-10-31
Paul Baue
r
Use
type of
expl
i
c
i
t size in inmemoryserializer
commit
|
commitdiff
|
tree
2019-10-29
P
a
ul
B
auer
Mer
g
e "
M
erge br
a
n
ch 'release-20
1
9'
i
n
t
o m
a
st
e
r"
commit
|
commitdiff
|
tree
2019-10-29
Pa
u
l Bauer
Me
r
ge branch 're
l
e
ase-2019' into master
commit
|
commitdiff
|
tree
2019-10-18
P
aul Bauer
Use
clang-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix
bug
i
n
preprocessing
commit
|
commitdiff
|
tree
2019-10-11
Paul B
a
u
er
Add
h
elper
to re
u
se g
e
ne
r
a
ted
TPR f
i
les in testin
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic population of simu
l
a
t
ion workload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix fai
l
ures in c
l
ang-8 nightly build
commit
|
commitdiff
|
tree
2019-10-02
P
a
ul Bauer
Prep
a
re for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Baue
r
GROMACS vers
i
on 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
P
aul Ba
u
er
Fix cha
i
n ID handling
in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Pa
u
l
Bauer
Rever
t
"R
e
m
o
ve update flag agai
n
"
commit
|
commitdiff
|
tree
2019-09-25
Paul B
a
uer
GROMACS 2020 first beta re
l
ease
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add test for no
a
ppend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge branch release-
2
019 int
o
master
commit
|
commitdiff
|
tree
next