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GROMACS 2021 first beta release
2020-10-20
Paul
B
au
e
r
GROMACS 20
2
1 first bet
a
release
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l Bauer
Add
r
eleas
e
high
l
ights
commit
|
commitdiff
|
tree
2020-10-19
Paul
B
au
e
r
Revert "Add mup
a
rse
r
a
n
d CMake
handling"
commit
|
commitdiff
|
tree
2020-10-18
Paul Ba
u
er
E
nable MSVC a
n
d
MacOSX te
s
ti
n
g on Git
h
ub
commit
|
commitdiff
|
tree
2020-10-13
Paul Bau
e
r
Do not
v
alidate
b
uild for exte
r
nal s
o
urce managem
e
nt
commit
|
commitdiff
|
tree
2020-10-09
Paul
Bauer
R
e
mo
v
e under
the
hood
e
d
i
ti
n
g of pd
b
files
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul Bauer
Fix downlo
a
d loc
a
tion for reg
r
essiontests
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Merge
bran
c
h 'orig
i
n/r
e
l
e
a
se-2020'
int
o
merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
P
aul Ba
u
er
Set prop
e
r de
v
iceVe
n
d
o
r
wi
t
h
S
Y
C
L
commit
|
commitdiff
|
tree
2020-10-06
Pa
u
l Baue
r
P
r
e
pare
for
G
ROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Pau
l
Bauer
G
R
OMACS version 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul
Bau
e
r
Al
w
ays set De
v
iceVe
n
dor
commit
|
commitdiff
|
tree
2020-10-05
Paul
Bauer
Fi
x
debug message
lo
c
a
tio
n
commit
|
commitdiff
|
tree
2020-10-05
Paul Ba
u
er
A
dd muparser and CMake handling
commit
|
commitdiff
|
tree
2020-10-05
Paul B
a
uer
Fix doxy
g
en warning
s
commit
|
commitdiff
|
tree
2020-10-02
Pa
u
l Bau
e
r
Work-around for RDRAND return
i
ng -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
Pa
u
l Ba
u
er
R
e
move a
n
onymous
n
a
mesp
a
ce in ARM SVE hea
d
er
commit
|
commitdiff
|
tree
2020-10-01
Paul B
a
uer
Break up MPI tests
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
F
i
x post m
e
rge
acceptance pipeline f
o
r re
l
e
ase-2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
U
pdate CI on
2
020
branch
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
R
e
v
ert "Add
n
ew GROMACS lo
g
o and u
s
e
it in the m
a
nual
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
a
ul
B
auer
Add ne
w
GR
O
MACS logo an
d
use it in the
m
anual
.
commit
|
commitdiff
|
tree
2020-09-29
Paul
Bauer
Fix doxygen warning
s
commit
|
commitdiff
|
tree
2020-09-29
P
a
ul Bauer
Add post
subm
i
t
rules to CI
commit
|
commitdiff
|
tree
2020-09-28
P
a
ul
B
aue
r
Change downlo
a
d
for r
e
gress
i
on
t
est away from gerrit
commit
|
commitdiff
|
tree
2020-09-25
Pau
l
Bauer
Fix
b
ad logic in
r
egressiontest
b
r
a
nch selection
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Allow deploy
m
ent of
n
ig
h
t
l
y
w
e
bpage
t
o s
e
rve
r
commit
|
commitdiff
|
tree
2020-09-22
Paul Bauer
Mak
e
Oneapi
u
se
C
Cache
a
g
a
in
commit
|
commitdiff
|
tree
2020-09-21
Pau
l
Bau
e
r
Fix scrip
t
building all
CI con
t
ainers and add
g
covr
commit
|
commitdiff
|
tree
2020-09-21
Paul B
a
uer
Add OpenSSH to d
o
cs build ima
g
es
commit
|
commitdiff
|
tree
2020-09-16
Paul Bau
e
r
Break off so
m
e tests from mdrun
te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Bre
a
k off some tests fro
m
mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Ba
u
er
Fix missi
n
g installe
d
f
i
l
es
f
o
r OpenCL PME
commit
|
commitdiff
|
tree
2020-09-15
P
au
l
Bauer
Fix
missin
g
inclu
d
e for MSVC bu
i
ld
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
R
emove leftove
r
da
t
a after refactoring
commit
|
commitdiff
|
tree
2020-09-11
Paul
Bauer
Fix doxygen fo
r
u
nused param
e
t
e
rs
.
commit
|
commitdiff
|
tree
2020-09-11
P
a
u
l
Bauer
Force u
s
e
of Python3
i
n
Dox
y
gen CMakeFi
l
es
commit
|
commitdiff
|
tree
2020-09-10
Paul Bauer
Minor
f
i
x to the printout f
o
r regtest builds
commit
|
commitdiff
|
tree
2020-09-08
Pa
u
l
Bauer
Mo
v
e densityfi
t
t
i
ng
t
o
i
t
s
own directory
commit
|
commitdiff
|
tree
2020-09-07
Paul Bauer
Fix ou
t
put string for GPU support
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Merge b
r
anch
'release-2
0
2
0
' into master
commit
|
commitdiff
|
tree
2020-08-17
Paul B
a
uer
F
ix clang-format
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Reduce artifa
c
t
s
ize
commit
|
commitdiff
|
tree
2020-07-27
Paul
B
aue
r
Re
v
er
t
"Change bui
l
ds that
u
s
e
fa
i
ling docker containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bau
e
r
Pre
p
are fo
r
GR
O
MACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bau
e
r
GROM
A
CS vers
i
on 2020
.
3
commit
|
commitdiff
|
tree
2020-07-07
P
a
ul
B
a
uer
Mo
v
e density
f
itti
n
g to its
o
wn d
i
re
c
tory
commit
|
commitdiff
|
tree
2020-07-01
P
a
u
l
Bauer
Reve
r
t "Make everyt
h
ing
run o
n
Gitlab
infrastruct
u
r
e
.
"
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
C
h
ange
b
u
il
d
s that use failing docker containers
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l Bauer
Disable failing builds for maste
r
b
ranch
commit
|
commitdiff
|
tree
2020-06-29
Pau
l
Bauer
Make everyth
i
ng run on
G
itlab infrast
r
ucture
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
M
a
ke DSSP de
f
ault path conf
i
gura
b
le
commit
|
commitdiff
|
tree
2020-06-26
Paul Bau
e
r
Minor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-24
Paul Bau
e
r
F
i
x
warning about needing config
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul B
a
uer
Fix mi
s
sing #include
<
string>
commit
|
commitdiff
|
tree
2020-06-12
P
a
ul Bauer
Fix
false initializ
a
tion values i
n
gmx hbond
commit
|
commitdiff
|
tree
2020-06-11
P
aul Baue
r
Fix fal
s
e in
i
ti
a
lization values in
g
mx h
b
ond
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper
f
i
x
for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
Paul
Bauer
E
xtract COM handling from t
r
jconv
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix segmentation fa
u
l
t
w
h
en reading energy t
e
rm
s
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use moltype directl
y
for obtaining
residueAtomRanges
commit
|
commitdiff
|
tree
2020-06-05
P
aul Bauer
Fix
f
ailing web
p
age
b
uild
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add ability
t
o chose regressiontest commit and br
a
n
ch
commit
|
commitdiff
|
tree
2020-06-02
Paul
B
auer
Add function to
g
et residue st
a
rt and e
n
d
commit
|
commitdiff
|
tree
2020-05-29
Pau
l
Ba
u
er
Add test fo
r
Interacti
o
nL
i
st
commit
|
commitdiff
|
tree
2020-05-29
Paul Baue
r
Correct regular
e
xp
r
e
s
sion for cla
n
g-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk error in
c
lang-tidy script
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix clang-tidy w
a
rnings
commit
|
commitdiff
|
tree
2020-05-24
P
aul B
a
uer
Add conve
r
sion from new to lega
c
y
symtab
commit
|
commitdiff
|
tree
2020-05-24
P
a
ul Bauer
Avoi
d
parsing of fatalerror
.
c
p
p as lint f
a
ilure
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Modernize conve
r
t-tpr
commit
|
commitdiff
|
tree
2020-05-23
Pa
u
l Bauer
Add tests
for tool hel
p
output writing
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoid parsi
n
g of fatalerro
r
.
cpp as lin
t
failure
commit
|
commitdiff
|
tree
2020-05-20
P
au
l
Bauer
Fix compile er
r
o
rs
commit
|
commitdiff
|
tree
2020-05-19
Pa
u
l
Bauer
Remove u
n
n
e
ce
s
sary includes
of ar
r
ayre
f
.
h
commit
|
commitdiff
|
tree
2020-05-14
Paul Bau
e
r
Avoid CI errors from overlo
a
d
i
ng res
o
urces
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
Fix ch
e
ck sou
r
ce erro
r
pa
r
s
i
n
g
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix archive
build
commit
|
commitdiff
|
tree
2020-05-06
Paul
Bau
e
r
Merge branch 'origin/release-20
2
0
' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Paul
B
a
u
er
Fix
c
o
pyri
g
ht
commit
|
commitdiff
|
tree
2020-05-04
Paul B
a
uer
Fix cmake error: Mixed styl
e
s of target
_
l
i
n
k
_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
U
se test c
o
nversio
n
script from sou
r
ce
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul Bauer
Fix incorre
c
t header and linter
s
crip
t
s
commit
|
commitdiff
|
tree
2020-05-01
Paul
B
a
uer
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bau
e
r
GROMACS ve
r
sion
2
0
2
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Pri
n
t b
a
se commit for
sour
c
e
lin
t
ers
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
F
ix
i
ncorrect heade
r
and l
i
nter s
c
r
i
pts
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disallow combinatio
n
of gcc > 9 and
IBM
_
VSX
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul
Bau
e
r
P
rint b
a
s
e c
o
mmit
f
or source l
i
nters
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use test con
v
ersion scri
p
t
from sou
r
ce
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Baue
r
F
ix segmentati
o
n fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build python package for
d
ocum
e
ntatio
n
builds
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul
Baue
r
F
ix wa
r
n
i
ng for return type
commit
|
commitdiff
|
tree
2020-04-27
Paul Ba
u
er
F
i
x bug in source
ver
i
f
ication on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul
Bauer
Fix copy
r
igh
t
he
a
der
commit
|
commitdiff
|
tree
2020-04-25
Pa
u
l Ba
u
er
Use
b
r
a
nc
h
point also for format and copyright
c
he
c
k
commit
|
commitdiff
|
tree
2020-04-24
Paul
B
a
uer
F
ix
p
a
r
a
llel testing
commit
|
commitdiff
|
tree
2020-04-23
Paul
B
auer
Use b
r
a
n
ch
point al
s
o
f
or f
o
rm
a
t and
copyright check
commit
|
commitdiff
|
tree
2020-04-23
P
a
ul Bauer
Make cla
n
g-tidy script more
r
ob
u
st
commit
|
commitdiff
|
tree
next