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GROMACS 2021 first beta release
2020-10-20
Pau
l
Bauer
G
R
OMACS 2021 f
i
rst
b
eta re
l
e
a
s
e
commit
|
commitdiff
|
tree
2020-10-20
Paul
B
a
uer
R
e
vert "GROMACS 20
2
1 first beta release"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul
B
a
uer
G
R
OMACS 202
1
fi
r
st
b
et
a
r
e
l
e
a
s
e
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Add release highlights
commit
|
commitdiff
|
tree
2020-10-19
Pa
u
l Bauer
R
evert "Add mupa
r
ser
a
nd CMake ha
n
dli
n
g"
commit
|
commitdiff
|
tree
2020-10-18
P
a
ul Bauer
Enable MSVC and
M
a
c
OSX testing on Github
commit
|
commitdiff
|
tree
2020-10-13
Paul
Bauer
Do not valida
t
e build for
exte
r
nal source
m
anagement
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove
u
nder the hood editing
o
f pdb files
commit
|
commitdiff
|
tree
2020-10-07
Paul B
a
ue
r
Fix download location for r
e
gressiontests
commit
|
commitdiff
|
tree
2020-10-07
P
a
ul
B
auer
Fix SYCL compil
a
tion
commit
|
commitdiff
|
tree
2020-10-07
P
a
u
l
Bauer
Me
r
ge br
a
n
c
h 'or
i
gin/release-2020' int
o
merge-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Set proper deviceVendor with SY
C
L
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Prepare for GROMACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
GROMACS version 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Pau
l
Bauer
Alwa
y
s set Devi
c
eVendo
r
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix debug message l
o
cati
o
n
commit
|
commitdiff
|
tree
2020-10-05
P
a
ul Bauer
A
dd muparser and C
M
a
ke hand
l
i
n
g
commit
|
commitdiff
|
tree
2020-10-05
Paul
Ba
u
er
Fix doxygen
w
arnings
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Wo
r
k-around fo
r
RDRA
N
D
retur
n
i
n
g
-1 on
Ryzen
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
Rem
o
v
e anonymo
u
s
n
amesp
a
c
e
in ARM
SV
E
header
commit
|
commitdiff
|
tree
2020-10-01
Paul Bau
e
r
Br
e
ak up MPI tests
commit
|
commitdiff
|
tree
2020-10-01
P
a
ul
B
auer
Fix post merge acceptance pipeline
f
or
r
elease-2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Baue
r
Update C
I
on 2020 branch
commit
|
commitdiff
|
tree
2020-09-30
Paul
B
au
e
r
Revert
"Add new GROMAC
S
logo an
d
use
i
t in the manu
a
l
.
"
commit
|
commitdiff
|
tree
2020-09-30
Paul Bau
e
r
Add new
G
R
OMACS log
o
and
u
se it in the manual
.
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
F
i
x d
o
x
ygen warning
s
commit
|
commitdiff
|
tree
2020-09-29
Pa
u
l
Bauer
Ad
d
p
o
st
s
u
b
mit r
u
les
t
o CI
commit
|
commitdiff
|
tree
2020-09-28
Paul
B
a
u
e
r
Change downl
o
ad for regression
t
est away fr
o
m
g
errit
commit
|
commitdiff
|
tree
2020-09-25
Paul Bauer
Fi
x
bad lo
g
ic in
reg
r
ess
i
o
n
test branch
selec
t
i
o
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Bau
e
r
Allow d
e
ployment of nightly webpage to server
commit
|
commitdiff
|
tree
2020-09-22
Paul B
a
uer
Make Oneap
i
use CCach
e
a
gain
commit
|
commitdiff
|
tree
2020-09-21
Paul Bau
e
r
Fix scrip
t
building all
CI containers a
n
d add
gcovr
commit
|
commitdiff
|
tree
2020-09-21
P
aul Bau
e
r
Add OpenSSH to doc
s
buil
d
images
commit
|
commitdiff
|
tree
2020-09-16
Paul Bauer
Brea
k
o
f
f some tests from mdrun tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Br
e
ak off some tests from mdrun te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
F
i
x missing
installe
d
files for
O
p
enC
L
PME
commit
|
commitdiff
|
tree
2020-09-15
Paul B
a
uer
Fix
m
issin
g
include f
o
r MSVC bu
i
ld
commit
|
commitdiff
|
tree
2020-09-11
Paul
Bauer
Remove leftover data af
t
er refactoring
commit
|
commitdiff
|
tree
2020-09-11
Paul
B
auer
Fix doxygen for unused parameters
.
commit
|
commitdiff
|
tree
2020-09-11
Paul
B
aue
r
Forc
e
use of Python3 in Doxy
g
e
n CM
a
keF
i
l
es
commit
|
commitdiff
|
tree
2020-09-10
Paul Bauer
Minor fix to t
h
e printout for regtest builds
commit
|
commitdiff
|
tree
2020-09-08
Pa
u
l Bauer
Move densityfitting to its own directory
commit
|
commitdiff
|
tree
2020-09-07
Paul
B
au
e
r
Fix output string
for GPU support
commit
|
commitdiff
|
tree
2020-08-31
Paul Bauer
Merge bran
c
h 'release-2020' into master
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
Bauer
F
i
x
c
lang-format
commit
|
commitdiff
|
tree
2020-08-17
Pau
l
Bauer
Reduce artifact size
commit
|
commitdiff
|
tree
2020-07-27
Paul
B
a
u
er
Rev
e
rt "Change bu
i
l
d
s that use f
a
i
ling docker co
n
tain
e
rs
"
commit
|
commitdiff
|
tree
2020-07-09
P
aul Bauer
Pr
e
pare
f
or GROMACS 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
GROMACS
ver
s
io
n
2
020
.
3
commit
|
commitdiff
|
tree
2020-07-07
Paul Baue
r
M
o
v
e densi
t
yfittin
g
to its own directory
commit
|
commitdiff
|
tree
2020-07-01
Pa
u
l Ba
u
er
Revert "Make everything run on
Gi
t
lab infrastructur
e
.
"
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Cha
n
g
e
builds that us
e
fai
l
ing docker containers
commit
|
commitdiff
|
tree
2020-07-01
P
a
ul Bauer
D
is
a
ble failing builds for m
a
ster branch
commit
|
commitdiff
|
tree
2020-06-29
Pa
u
l Bau
e
r
Make ev
e
rything ru
n
on
Gitlab infrastructure
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
M
ake DSSP d
e
fault path con
f
igurab
l
e
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Minor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-24
Paul Baue
r
Fix war
n
i
n
g
a
b
o
ut need
i
ng config
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul Bauer
Fix missing
#
in
c
lud
e
<string>
commit
|
commitdiff
|
tree
2020-06-12
P
a
ul Bauer
Fix fal
s
e
initial
i
z
a
tion values in gmx hbond
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix false
initialization values
in gm
x
hbond
commit
|
commitdiff
|
tree
2020-06-10
Pa
u
l Bauer
Prop
e
r
f
i
x for
g
m
x
do_dssp
commit
|
commitdiff
|
tree
2020-06-09
Paul
B
a
uer
Extract COM handling from trjconv
commit
|
commitdiff
|
tree
2020-06-05
Paul
B
auer
Fix segmentation fault
when reading energy term
s
commit
|
commitdiff
|
tree
2020-06-05
Paul
Bauer
U
s
e moltype
d
irectly for obtain
i
ng residueA
t
omRanges
commit
|
commitdiff
|
tree
2020-06-05
P
aul B
a
uer
Fix faili
n
g webpa
g
e build
commit
|
commitdiff
|
tree
2020-06-04
P
a
u
l
Bauer
Add a
b
ility to chose reg
r
essiontest co
m
mit and br
a
nch
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add functi
o
n to get residue
s
t
art a
n
d end
commit
|
commitdiff
|
tree
2020-05-29
P
aul Bau
e
r
A
dd test
for
I
nteractionList
commit
|
commitdiff
|
tree
2020-05-29
Pa
u
l Bauer
Correct regular expression for clang-t
i
d
y
.
s
h
commit
|
commitdiff
|
tree
2020-05-25
P
aul B
a
uer
Fix awk erro
r
in
clan
g
-
tidy scr
i
p
t
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix
c
lang-tidy wa
r
nin
g
s
commit
|
commitdiff
|
tree
2020-05-24
Pau
l
Bauer
Add conve
r
sion from new to l
e
gacy symtab
commit
|
commitdiff
|
tree
2020-05-24
Paul Bauer
Avoid pars
i
n
g
of
f
atalerr
o
r
.
cpp a
s
l
int failure
commit
|
commitdiff
|
tree
2020-05-23
P
aul
B
auer
Modernize convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Ba
u
er
Add t
e
sts for
too
l
he
l
p output writin
g
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
Avoi
d
pars
i
ng of fatale
r
ror
.
cpp as lint fail
u
re
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix
c
o
mpile er
r
ors
commit
|
commitdiff
|
tree
2020-05-19
Paul Bauer
Re
m
ove unnecessary includ
e
s
of a
r
rayref
.
h
commit
|
commitdiff
|
tree
2020-05-14
Paul
B
a
ue
r
Avoid CI errors fro
m
overloading
resourc
e
s
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
Fix check source e
r
r
o
r
p
a
rsing
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix archi
v
e build
commit
|
commitdiff
|
tree
2020-05-06
P
a
ul Bauer
Merge
b
ranch 'origin/release-202
0
' i
n
to m
a
s
ter
commit
|
commitdiff
|
tree
2020-05-05
P
a
ul Baue
r
Fi
x
copyr
i
ght
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix cmak
e
er
r
or
:
Mixed
s
tyles of target_link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Paul
B
auer
U
s
e
t
est
co
n
versio
n
s
cript
from so
u
rce
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fi
x
in
c
o
rrect header
and linter scripts
commit
|
commitdiff
|
tree
2020-05-01
P
au
l
Ba
u
er
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Baue
r
GROMACS
v
ersion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
Print base
commit for s
o
urce linte
r
s
commit
|
commitdiff
|
tree
2020-04-30
P
aul Bauer
Fix incorrec
t
header and li
n
ter scri
p
t
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
Disallo
w
combina
t
i
o
n
of gcc
>
9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Pri
n
t
b
ase comm
i
t fo
r
sour
c
e
linters
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use test conver
s
io
n
s
cript
f
rom sour
c
e
commit
|
commitdiff
|
tree
2020-04-27
Paul B
a
u
e
r
F
i
x
segmentation fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
B
auer
Build py
t
hon packag
e
for
d
ocumentation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Fix war
n
ing for re
t
u
rn
t
y
p
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug in s
o
urc
e
verif
i
c
a
tion on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fi
x
co
p
yright
h
eader
commit
|
commitdiff
|
tree
2020-04-25
Paul
B
auer
U
s
e branch point
also for format a
n
d copyrigh
t
chec
k
commit
|
commitdiff
|
tree
2020-04-24
Paul Ba
u
er
Fix
parallel testing
commit
|
commitdiff
|
tree
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