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GROMACS 2021 first beta release
2020-10-20
P
a
u
l
Bauer
GROMACS 2021 first
bet
a
re
l
ease
commit
|
commitdiff
|
tree
2020-10-20
Pau
l
B
auer
Revert "GROMACS 2021 first beta rel
e
ase"
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l Bauer
GROMACS 2021 firs
t
beta rel
e
ase
commit
|
commitdiff
|
tree
2020-10-19
P
a
ul Bauer
Add release h
i
gh
l
ights
commit
|
commitdiff
|
tree
2020-10-19
P
a
ul Bauer
Revert "Add muparser and CMake handling"
commit
|
commitdiff
|
tree
2020-10-18
P
aul Bauer
E
nable MSVC
a
n
d MacOSX t
e
sting on G
i
th
u
b
commit
|
commitdiff
|
tree
2020-10-13
Paul Bauer
Do not
v
alidate build
f
or
e
xternal source management
commit
|
commitdiff
|
tree
2020-10-09
Paul Ba
u
er
R
e
move
u
nder the hood
e
diting of pdb
files
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bauer
Fix download loca
t
ion
f
or regressi
o
ntes
t
s
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix SYCL compilation
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
M
e
rge branch 'origin
/
release-202
0
'
into merge-releas
e
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
Paul Bauer
Set
p
r
o
p
er deviceV
e
n
do
r
wit
h
S
Y
CL
commit
|
commitdiff
|
tree
2020-10-06
P
a
ul
B
auer
P
r
epare for GROMACS
2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Pau
l
B
auer
GR
O
MACS version 2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Pa
u
l Bauer
Alway
s
set Dev
i
ceVendor
commit
|
commitdiff
|
tree
2020-10-05
P
aul Ba
u
er
Fix debug m
e
ssage locat
i
on
commit
|
commitdiff
|
tree
2020-10-05
Paul Bau
e
r
Add muparser and CMake han
d
ling
commit
|
commitdiff
|
tree
2020-10-05
Pau
l
Bauer
Fix dox
y
gen wa
r
ning
s
commit
|
commitdiff
|
tree
2020-10-02
P
aul
B
aue
r
Wo
r
k-around
f
o
r RDRAND returning -1 on
Ryzen
commit
|
commitdiff
|
tree
2020-10-02
P
a
u
l B
a
u
e
r
R
em
o
ve anonymous nam
e
space i
n
ARM SVE header
commit
|
commitdiff
|
tree
2020-10-01
Paul Bauer
B
r
eak up
M
PI tests
commit
|
commitdiff
|
tree
2020-10-01
Paul Baue
r
Fix post merge a
c
ceptanc
e
pip
e
line for relea
s
e-2020
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Update
CI o
n
2020 branch
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Rever
t
"Add new GROMACS logo and u
s
e
it in the manual
.
"
commit
|
commitdiff
|
tree
2020-09-30
P
aul Bauer
Add new
GROMACS logo and
u
s
e i
t
in the
m
anua
l
.
commit
|
commitdiff
|
tree
2020-09-29
Pa
u
l Bauer
Fix doxygen
w
arni
n
gs
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Add
p
ost submit rules to CI
commit
|
commitdiff
|
tree
2020-09-28
Paul
Bauer
Change
d
ownload for regressiontes
t
away
from gerrit
commit
|
commitdiff
|
tree
2020-09-25
Paul
Ba
u
er
Fix bad logic in regressionte
s
t branch se
l
ecti
o
n
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Allow d
e
ployment
o
f
n
ightly w
e
bpage
t
o
ser
v
er
commit
|
commitdiff
|
tree
2020-09-22
Paul
B
au
e
r
Make Oneapi use CCache again
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
Fix script buil
d
in
g
all
C
I
con
t
a
i
ner
s
and
add gcov
r
commit
|
commitdiff
|
tree
2020-09-21
Paul Bauer
A
d
d
O
penSSH to docs build images
commit
|
commitdiff
|
tree
2020-09-16
Pa
u
l Bauer
B
r
eak off som
e
tests from
m
drun te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break off some tes
t
s
f
r
om
m
dr
u
n tests
commit
|
commitdiff
|
tree
2020-09-15
Paul Baue
r
Fix m
i
s
sing installed files for OpenCL
P
ME
commit
|
commitdiff
|
tree
2020-09-15
P
a
ul Bauer
Fix missin
g
include
fo
r
MSVC build
commit
|
commitdiff
|
tree
2020-09-11
Paul Bauer
Remove lef
t
over
da
t
a
a
f
ter refact
o
ring
commit
|
commitdiff
|
tree
2020-09-11
P
a
ul Baue
r
Fix doxygen f
o
r unused parameters
.
commit
|
commitdiff
|
tree
2020-09-11
Paul Bau
e
r
Force
u
se
o
f
Pyth
o
n3 in Doxygen C
M
ak
e
Files
commit
|
commitdiff
|
tree
2020-09-10
Paul Ba
u
er
Minor
f
i
x
to the printout for regtest bu
i
lds
commit
|
commitdiff
|
tree
2020-09-08
Paul
B
auer
Move densityfitting to
its own
d
irect
o
ry
commit
|
commitdiff
|
tree
2020-09-07
Pau
l
Bauer
Fix output string
for GP
U
support
commit
|
commitdiff
|
tree
2020-08-31
P
aul Bauer
Merg
e
b
r
anch 'rele
a
se-2020' in
t
o master
commit
|
commitdiff
|
tree
2020-08-17
Paul
Baue
r
Fix clang-for
m
a
t
commit
|
commitdiff
|
tree
2020-08-17
Paul Bauer
Red
u
ce arti
f
act si
z
e
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
Revert "Change builds tha
t
use f
a
i
ling doc
k
er contai
n
ers"
commit
|
commitdiff
|
tree
2020-07-09
Paul Bauer
P
r
epare for GROMA
C
S 2020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Ba
u
er
GRO
M
ACS ver
s
ion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-07
Pau
l
Bauer
Mov
e
densityfitting to its own d
i
rec
t
o
r
y
commit
|
commitdiff
|
tree
2020-07-01
Paul
Bauer
Re
v
ert "Make e
v
erything
r
un o
n
G
itl
a
b infrastructure
.
"
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Cha
n
ge
bui
l
ds that use failing docker containers
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
D
i
sabl
e
failing bui
l
ds for master branch
commit
|
commitdiff
|
tree
2020-06-29
Paul Bauer
M
a
k
e
everything run on
G
itlab inf
r
a
s
t
r
ucture
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make D
S
S
P defa
u
lt path
c
onf
i
gurable
commit
|
commitdiff
|
tree
2020-06-26
Paul Ba
u
e
r
Minor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-24
P
aul
Baue
r
Fi
x
w
a
rning about
needing
c
o
nfig
.
h
commit
|
commitdiff
|
tree
2020-06-18
Pa
u
l
Bauer
F
i
x missing
#i
n
clude <
s
trin
g
>
commit
|
commitdiff
|
tree
2020-06-12
Paul Bauer
F
ix
f
a
lse
i
n
i
tialization va
l
ues in gmx hb
o
nd
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix false init
i
aliz
a
ti
o
n
values in gm
x
hbo
n
d
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
P
roper fix for gmx do_dssp
commit
|
commitdiff
|
tree
2020-06-09
Pau
l
Baue
r
E
x
tract C
O
M handl
i
ng from trj
c
o
nv
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
F
ix segmenta
t
i
on fa
u
lt whe
n
reading energy terms
commit
|
commitdiff
|
tree
2020-06-05
Paul
Bauer
Use mol
t
yp
e
direct
l
y fo
r
o
btaining r
e
s
idueAto
m
Ranges
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix
f
ailing
w
ebpage build
commit
|
commitdiff
|
tree
2020-06-04
Paul
B
aue
r
A
d
d
ability
t
o chose regressiontest comm
i
t a
n
d branc
h
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add
f
unction to get
r
esid
u
e start and
end
commit
|
commitdiff
|
tree
2020-05-29
Pa
u
l Bau
e
r
Add test for InteractionList
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Correct r
e
gular
ex
p
ression
for clang-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix awk erro
r
in clang-tidy
script
commit
|
commitdiff
|
tree
2020-05-25
P
a
ul Bauer
Fix clang-tidy wa
r
nings
commit
|
commitdiff
|
tree
2020-05-24
Pau
l
Bauer
Add convers
i
o
n from
n
ew to
l
egacy symtab
commit
|
commitdiff
|
tree
2020-05-24
P
aul Baue
r
Avo
i
d
p
arsing o
f
f
atale
r
ro
r
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-23
Paul B
a
uer
M
o
dernize
c
onvert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Baue
r
Add tests
for tool help output wr
i
ting
commit
|
commitdiff
|
tree
2020-05-22
Paul Bauer
A
void pa
r
s
ing of fatalerro
r
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-20
Paul Ba
u
er
Fix compile
error
s
commit
|
commitdiff
|
tree
2020-05-19
Paul Bau
e
r
Re
m
ove u
n
nec
e
ssary includ
e
s of arrayref
.
h
commit
|
commitdiff
|
tree
2020-05-14
P
aul Bau
e
r
Avoid C
I
error
s
from overloading resour
c
es
commit
|
commitdiff
|
tree
2020-05-13
Paul B
a
uer
F
i
x check source error
p
arsing
commit
|
commitdiff
|
tree
2020-05-12
Paul B
a
ue
r
Fix archive build
commit
|
commitdiff
|
tree
2020-05-06
Paul
B
a
uer
M
erge branch 'origin
/
release-
2
0
20' in
t
o master
commit
|
commitdiff
|
tree
2020-05-05
Paul
Bauer
Fix copyright
commit
|
commitdiff
|
tree
2020-05-04
Paul B
a
uer
Fix c
m
ake error
:
Mixed styles
of
t
a
rget_link_l
i
bra
r
ies
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Use t
e
st
c
onversion scr
i
pt from so
u
r
c
e
commit
|
commitdiff
|
tree
2020-05-04
Paul
B
auer
Fix i
n
correct header
a
nd
l
inte
r
s
c
r
ipts
commit
|
commitdiff
|
tree
2020-05-01
Pa
u
l Bauer
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
P
a
u
l
Bauer
GROM
A
CS version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
aue
r
Pr
i
nt
b
a
se commit fo
r
source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bau
e
r
F
ix
inc
o
rrect header
and lint
e
r
s
c
r
i
p
t
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Disallow comb
i
n
ation
of gcc > 9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-29
P
aul Bauer
Pr
i
nt base
commi
t
for sourc
e
linters
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use test
co
n
version script
f
ro
m
source
commit
|
commitdiff
|
tree
2020-04-27
P
aul Baue
r
Fix segmentation
fault in
do_d
s
sp
commit
|
commitdiff
|
tree
2020-04-27
Paul Baue
r
B
uild python package for
d
o
c
um
e
ntation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bau
e
r
Fix wa
r
ning for return
t
ype
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
F
i
x bug in s
o
urc
e
verificat
i
o
n
on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
F
i
x
copyrig
h
t header
commit
|
commitdiff
|
tree
2020-04-25
Paul
Bauer
Use
branc
h
p
o
int
also for format an
d
c
opyr
i
ght check
commit
|
commitdiff
|
tree
2020-04-24
Paul Bauer
Fi
x
parallel testing
commit
|
commitdiff
|
tree
next