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Third GROMACS 2021 beta release
2020-12-02
Paul
Bauer
Th
i
rd GROMAC
S
2
021 beta release
commit
|
commitdiff
|
tree
2020-11-30
Paul Bauer
Add
t
ests fo
r
newer GC
C
versions
commit
|
commitdiff
|
tree
2020-11-29
Paul Bauer
Fi
x
b
u
ild on CentOS 7
commit
|
commitdiff
|
tree
2020-11-25
Paul Ba
u
er
F
i
x cyclecount
e
rs on
x32
commit
|
commitdiff
|
tree
2020-11-25
Paul B
a
ue
r
Fix err
o
r with l
i
nks i
n
do
c
s
commit
|
commitdiff
|
tree
2020-11-24
Paul Bauer
Merge branch 'origin/releas
e
-2020' i
n
to merge-2020
.
.
.
commit
|
commitdiff
|
tree
2020-11-24
Paul B
a
uer
Fix gm
x
h2order -d op
t
i
o
n
commit
|
commitdiff
|
tree
2020-11-23
Pau
l
Bauer
Fixes for Intel and
c
ontainer bu
i
ld fix
e
s
commit
|
commitdiff
|
tree
2020-11-12
Paul Baue
r
Fix thread mpi lin
k
ing for mdrun only b
u
i
l
d
commit
|
commitdiff
|
tree
2020-11-12
P
a
u
l Bauer
R
es
t
o
re correct
dynamics l
i
nkin
g
behavio
u
r
commit
|
commitdiff
|
tree
2020-11-11
Paul
Ba
u
er
F
ix gmx do_dssp CHARMM
s
upport
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Fix s
e
gmentation
f
ault in gmx p
a
irdist
commit
|
commitdiff
|
tree
2020-11-11
Paul Bauer
Seco
n
d
G
ROMACS
2
021 be
t
a relea
s
e
commit
|
commitdiff
|
tree
2020-11-10
Paul Bauer
Di
s
able failing N
B
-LIB
listed force
s
tests
commit
|
commitdiff
|
tree
2020-11-09
Paul Bauer
Use ima
g
es from GitLab do
c
ker re
p
ository
commit
|
commitdiff
|
tree
2020-11-05
Paul Bau
e
r
Allow pdb2gmx
t
o
h
and
l
e c
y
clic
molec
u
les
commit
|
commitdiff
|
tree
2020-11-05
Pa
u
l Bauer
Allow CUDA build tests
t
o succeed w
i
thout
GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Bauer
Limi
t
p
a
rallelism in Gi
t
h
ub CI
commit
|
commitdiff
|
tree
2020-11-03
P
a
u
l
Bauer
Add Clan
g
C
U
DA build to CI
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Fix unu
s
ed variable warnings
commit
|
commitdiff
|
tree
2020-10-30
P
aul Bauer
Add missing fix for
Clan
g
CUD
A
commit
|
commitdiff
|
tree
2020-10-30
Paul Bauer
Fix bu
i
ld
issues
with Cl
a
ng CUDA
commit
|
commitdiff
|
tree
2020-10-29
P
a
ul Bauer
Fi
x
CUDA
c
od
e
issues
commit
|
commitdiff
|
tree
2020-10-29
Paul Bauer
Default initial
i
ze pull datastructures
commit
|
commitdiff
|
tree
2020-10-27
Pa
u
l B
a
uer
F
i
x remaining clang ti
d
y is
s
ues
w
i
t
h OpenCL
commit
|
commitdiff
|
tree
2020-10-27
P
a
ul Ba
u
er
Mix minor clang-tidy warning in double
commit
|
commitdiff
|
tree
2020-10-27
Paul Ba
u
er
Don't
deploy n
i
ghtly w
e
bp
a
g
es
commit
|
commitdiff
|
tree
2020-10-24
Paul Baue
r
D
i
sa
l
low O
p
enMP on Windows in
C
I
commit
|
commitdiff
|
tree
2020-10-22
Paul Bauer
F
i
x propagating flags for Intel + Windo
w
s
commit
|
commitdiff
|
tree
2020-10-22
Pau
l
Ba
u
er
Fix
s
ta
t
ic
linking with MSVC
commit
|
commitdiff
|
tree
2020-10-21
Paul Bauer
Onl
y
bu
i
ld nblib tests when requeste
d
commit
|
commitdiff
|
tree
2020-10-20
Paul B
a
u
e
r
M
e
rge b
r
a
n
ch 'origi
n
/release-2020' int
o
merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Upd
a
te CI
r
ules for release-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
G
R
OMACS 2021 first beta release
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
auer
Revert "GROMACS 2021 fi
r
st
beta
release
"
commit
|
commitdiff
|
tree
2020-10-20
P
aul Bauer
GROMA
C
S
2
021
first beta release
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add re
l
ease highlights
commit
|
commitdiff
|
tree
2020-10-19
Paul
Bauer
R
evert
"Add muparser and CMake handling"
commit
|
commitdiff
|
tree
2020-10-18
Paul
Bauer
Enable MSV
C
and
M
acOSX testing o
n
Github
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Fix missing
c
opyrig
h
t and relea
s
e n
o
tes
commit
|
commitdiff
|
tree
2020-10-13
Pa
u
l Bauer
Do not validate
b
uild
for ex
t
ernal sour
c
e m
a
nagement
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove und
e
r the hood ed
i
ting of
pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
Pa
u
l
Bauer
Fix exce
s
si
v
e
h
a
c
kblock
warning ou
t
p
u
t
commit
|
commitdiff
|
tree
2020-10-07
P
aul B
a
uer
Fix download lo
c
ation for regressiontests
commit
|
commitdiff
|
tree
2020-10-07
Paul
B
auer
Fix
SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge
b
ranch 'origin/release-202
0
' into
m
erge-r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Pau
l
Bauer
Set proper dev
i
c
eVendor with
S
YCL
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l
Bauer
Prepare
f
or GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Ba
u
er
GROMACS version
2
02
0
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Al
w
ays set
DeviceVendor
commit
|
commitdiff
|
tree
2020-10-05
Paul
Bauer
Fix debug messa
g
e location
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Add
mu
p
arser and CMake handl
i
ng
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix
do
x
y
gen
w
arning
s
commit
|
commitdiff
|
tree
2020-10-02
P
aul
B
aue
r
W
o
rk-around for RDRAND
r
eturning -1 on
Ryz
e
n
commit
|
commitdiff
|
tree
2020-10-02
Paul B
a
uer
Remove an
o
nymous na
m
espace in
ARM SVE heade
r
commit
|
commitdiff
|
tree
2020-10-01
Pau
l
Bauer
Break
u
p MPI tests
commit
|
commitdiff
|
tree
2020-10-01
Paul Bau
e
r
Fix post me
r
ge accept
a
nce pipeline
f
or rele
a
se-2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Updat
e
C
I
on 20
2
0 bran
c
h
commit
|
commitdiff
|
tree
2020-09-30
Paul Ba
u
er
R
e
vert "Add new
G
R
O
M
ACS logo and use it in the manua
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Paul
Baue
r
Add new G
R
OMACS
l
ogo and use it in the manual
.
commit
|
commitdiff
|
tree
2020-09-29
Paul Ba
u
er
Fix
doxyg
e
n warni
n
gs
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Add post submit rules to CI
commit
|
commitdiff
|
tree
2020-09-28
Paul Bauer
Change download for r
e
gr
e
ssio
n
t
est
a
wa
y
from gerrit
commit
|
commitdiff
|
tree
2020-09-25
Pau
l
Bauer
F
i
x b
a
d logic
in regressiontest branch selection
commit
|
commitdiff
|
tree
2020-09-24
Paul B
a
u
e
r
A
l
low dep
l
oyment of ni
g
htly webpag
e
t
o server
commit
|
commitdiff
|
tree
2020-09-22
Paul Bauer
Make
Oneapi
use CCache again
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix script building
a
ll CI containers and
a
dd gcovr
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Add Ope
n
S
S
H
to docs build images
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Bauer
Break
o
ff
some tests from mdr
u
n te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
P
aul Bauer
Break of
f
some tests from mdrun
tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Bau
e
r
F
ix mis
s
ing installed f
i
les for O
p
enCL PME
commit
|
commitdiff
|
tree
2020-09-15
P
aul Bauer
F
i
x missing
i
nclude for MS
V
C build
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
R
e
move leftover data afte
r
ref
a
cto
r
in
g
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
F
ix d
o
x
y
gen for unuse
d
paramete
r
s
.
commit
|
commitdiff
|
tree
2020-09-11
Pau
l
B
a
u
er
Force use of Python
3
in
Doxy
g
en CMakeF
i
les
commit
|
commitdiff
|
tree
2020-09-10
Paul B
a
uer
Minor fix to the printout for regtes
t
b
uilds
commit
|
commitdiff
|
tree
2020-09-08
Paul Bauer
Move densityfitting
to its own directory
commit
|
commitdiff
|
tree
2020-09-07
Paul B
a
uer
Fi
x
output string f
o
r
GPU support
commit
|
commitdiff
|
tree
2020-08-31
P
aul Bauer
Merge branc
h
'release-2020'
into m
a
ster
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
F
ix clang-format
commit
|
commitdiff
|
tree
2020-08-17
Paul
Ba
u
er
Reduce
arti
f
act siz
e
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
R
evert "Change builds tha
t
use fail
i
n
g
docker contai
n
ers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
Prepare for GROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul
B
auer
GROMACS version 2020
.
3
commit
|
commitdiff
|
tree
2020-07-07
P
aul Bauer
Move densityfitting
t
o
its
own
d
i
rectory
commit
|
commitdiff
|
tree
2020-07-01
Paul
B
a
uer
Revert
"Make
everything run on
Gitlab infrastr
u
cture
.
"
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l Bauer
Change b
u
ilds that use f
a
i
l
ing docker containers
commit
|
commitdiff
|
tree
2020-07-01
Paul B
a
u
e
r
D
i
s
able failing builds
for master
branch
commit
|
commitdiff
|
tree
2020-06-29
Paul Bauer
Make everything run on Gitlab infr
a
structure
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Baue
r
M
a
ke DSSP
default path conf
i
g
urable
commit
|
commitdiff
|
tree
2020-06-26
Pa
u
l Bauer
Minor c
l
eanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-24
Paul Bauer
Fix warning about needin
g
con
f
i
g
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul Bauer
Fix missi
n
g
#in
c
lu
d
e
<
str
i
n
g
>
commit
|
commitdiff
|
tree
2020-06-12
Paul B
a
uer
F
ix false init
i
alizat
i
on val
u
es in gmx
hbond
commit
|
commitdiff
|
tree
2020-06-11
Paul Baue
r
F
i
x false
i
n
i
tializ
a
tion values
in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper
f
i
x
for gmx do_dss
p
commit
|
commitdiff
|
tree
2020-06-09
Paul Bauer
E
xtract COM
h
an
d
ling from trjconv
commit
|
commitdiff
|
tree
2020-06-05
P
a
u
l
B
auer
Fix segmentat
i
on fault when
reading en
e
r
g
y
terms
commit
|
commitdiff
|
tree
2020-06-05
P
aul Bau
e
r
Us
e
moltyp
e
di
r
e
ctly
f
or obtaining
r
es
i
due
A
t
omR
a
ng
e
s
commit
|
commitdiff
|
tree
2020-06-05
P
a
ul Bauer
F
ix fai
l
ing webp
a
ge
b
uild
commit
|
commitdiff
|
tree
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