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Allow CUDA build tests to succeed without GPU
2020-11-05
Paul
Bauer
Allow CUDA build tests t
o
s
u
cceed without
GPU
commit
|
commitdiff
|
tree
2020-11-05
Paul Baue
r
Limit pa
r
al
l
e
l
i
sm in Gith
u
b
C
I
commit
|
commitdiff
|
tree
2020-11-03
Paul Bauer
Add Clang CUDA bui
l
d to CI
commit
|
commitdiff
|
tree
2020-10-30
Paul Bau
e
r
Fix
u
nused vari
a
ble
warnings
commit
|
commitdiff
|
tree
2020-10-30
Paul B
a
uer
Add missing fix
f
o
r Clang CUDA
commit
|
commitdiff
|
tree
2020-10-30
Paul
Bauer
Fix bui
l
d issu
e
s
w
i
t
h
Cla
n
g CU
D
A
commit
|
commitdiff
|
tree
2020-10-29
Paul Ba
u
er
Fi
x
CUDA code
i
s
s
u
es
commit
|
commitdiff
|
tree
2020-10-29
Pau
l
Ba
u
er
Default initialize
pull datastructures
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Fix re
m
aining clang
t
id
y
issues wit
h
Op
e
nCL
commit
|
commitdiff
|
tree
2020-10-27
Paul
B
au
e
r
Mix min
o
r clan
g
-tidy warning i
n
double
commit
|
commitdiff
|
tree
2020-10-27
Paul Bauer
Don't deploy
n
i
g
ht
l
y webp
a
ge
s
commit
|
commitdiff
|
tree
2020-10-24
Paul Bauer
D
i
sallow OpenMP on
W
i
n
d
ows in
CI
commit
|
commitdiff
|
tree
2020-10-22
Paul Bauer
Fix
pr
o
pagating flag
s
for
I
ntel
+ Windows
commit
|
commitdiff
|
tree
2020-10-22
Pa
u
l
B
a
uer
Fix sta
t
ic li
n
k
ing
with MSVC
commit
|
commitdiff
|
tree
2020-10-21
P
au
l
B
auer
Only build
n
bl
i
b
tests when requeste
d
commit
|
commitdiff
|
tree
2020-10-20
Paul Baue
r
M
e
rge branch 'ori
g
in/re
l
ea
s
e-2020' in
t
o merge
-
release
.
.
.
commit
|
commitdiff
|
tree
2020-10-20
Paul Bauer
Upd
a
te
C
I rule
s
for relea
s
e-2021
commit
|
commitdiff
|
tree
2020-10-20
Paul Baue
r
G
RO
M
AC
S
2
0
21 fi
r
st
beta
r
elease
commit
|
commitdiff
|
tree
2020-10-20
Pa
u
l B
a
uer
Revert
"
GROM
A
CS
2021 first
b
e
ta release"
commit
|
commitdiff
|
tree
2020-10-20
P
a
ul Baue
r
GROMACS 2021 first beta
r
e
l
ease
commit
|
commitdiff
|
tree
2020-10-19
Paul
Bauer
Add rele
a
se highligh
t
s
commit
|
commitdiff
|
tree
2020-10-19
Paul Bauer
Rev
e
rt
"Add muparser and C
M
ake h
a
nd
l
ing"
commit
|
commitdiff
|
tree
2020-10-18
P
a
u
l Bauer
Enab
l
e MSVC a
n
d
M
acOSX testing on
Github
commit
|
commitdiff
|
tree
2020-10-13
Paul
Bauer
Fix missing copyrigh
t
an
d
release notes
commit
|
commitdiff
|
tree
2020-10-13
Pau
l
Bauer
Do n
o
t v
a
li
d
ate bui
l
d for externa
l
source man
a
geme
n
t
commit
|
commitdiff
|
tree
2020-10-09
Paul Bauer
Remove unde
r
the hood editi
n
g of pdb files
commit
|
commitdiff
|
tree
2020-10-07
P
aul Bau
e
r
Fi
x
exces
s
ive hac
k
block
wa
r
ning ou
t
put
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Fix d
o
wn
l
oad locatio
n
for reg
r
essiontes
t
s
commit
|
commitdiff
|
tree
2020-10-07
P
a
u
l
Bauer
Fix SYC
L
c
o
m
pila
t
ion
commit
|
commitdiff
|
tree
2020-10-07
Paul Bauer
Me
r
ge branch '
o
r
igin/re
l
ease-2
0
20' into merg
e
-release
.
.
.
commit
|
commitdiff
|
tree
2020-10-06
P
aul Bau
e
r
Set proper devic
e
Vendor with SYCL
commit
|
commitdiff
|
tree
2020-10-06
P
a
u
l Bauer
P
r
e
pare for GR
O
MACS 2020
.
5
commit
|
commitdiff
|
tree
2020-10-06
Paul
B
aue
r
GROMACS version
2020
.
4
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Al
w
ays s
e
t
D
eviceVe
n
dor
commit
|
commitdiff
|
tree
2020-10-05
P
a
ul Bauer
Fix
debug me
s
s
age
loca
t
i
o
n
commit
|
commitdiff
|
tree
2020-10-05
P
aul Bau
e
r
Add muparser an
d
CMake handling
commit
|
commitdiff
|
tree
2020-10-05
Paul Bauer
Fix d
o
xyg
e
n warnings
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
W
ork-around for
RDRAND retu
r
ning -1 on Ryzen
commit
|
commitdiff
|
tree
2020-10-02
Paul Bauer
R
emov
e
an
o
nymous namespace in ARM SVE he
a
d
er
commit
|
commitdiff
|
tree
2020-10-01
Paul
Bauer
Bre
a
k
up MPI tests
commit
|
commitdiff
|
tree
2020-10-01
Paul B
a
uer
F
ix pos
t
m
e
rge acceptanc
e
pipeline for release-20
2
0
commit
|
commitdiff
|
tree
2020-09-30
Paul
B
au
e
r
Update C
I
on
2
0
20
b
ranch
commit
|
commitdiff
|
tree
2020-09-30
Pau
l
Bauer
Rever
t
"Add new GROMAC
S
lo
g
o
a
nd us
e
i
t in the m
a
nual
.
"
commit
|
commitdiff
|
tree
2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual
.
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
Fix
doxygen warnin
g
s
commit
|
commitdiff
|
tree
2020-09-29
Paul Bauer
A
d
d
p
ost
su
b
m
i
t rules to CI
commit
|
commitdiff
|
tree
2020-09-28
Paul B
a
uer
C
h
a
nge downl
o
a
d for regressiontest a
w
a
y
f
r
om gerrit
commit
|
commitdiff
|
tree
2020-09-25
P
a
ul B
a
uer
Fix bad logic
in r
e
gres
s
io
n
test branch sel
e
ction
commit
|
commitdiff
|
tree
2020-09-24
Paul Bauer
Al
l
o
w deployment of
nightly webpage to server
commit
|
commitdiff
|
tree
2020-09-22
Paul Bauer
Make
Oneapi use
C
Cac
h
e ag
a
in
commit
|
commitdiff
|
tree
2020-09-21
P
aul
B
a
u
e
r
Fix script bu
i
ldi
n
g
a
ll CI contain
e
rs and
add gco
v
r
commit
|
commitdiff
|
tree
2020-09-21
P
aul Ba
u
er
A
d
d Open
S
SH
t
o
d
ocs bui
l
d
i
m
ages
commit
|
commitdiff
|
tree
2020-09-16
Pau
l
Bau
e
r
B
r
eak off s
o
me t
e
sts from mdr
u
n te
s
ts
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Break o
f
f some tests
from
m
drun tests
commit
|
commitdiff
|
tree
2020-09-15
Pa
u
l Bauer
F
ix missing i
n
stalled fi
l
es f
o
r OpenCL PME
commit
|
commitdiff
|
tree
2020-09-15
Paul Bauer
Fi
x
missing in
c
l
ude for MSVC build
commit
|
commitdiff
|
tree
2020-09-11
Paul
B
au
e
r
Rem
o
ve
lef
t
over data afte
r
r
efac
t
oring
commit
|
commitdiff
|
tree
2020-09-11
Paul Baue
r
Fix doxyg
e
n for un
u
sed para
m
eters
.
commit
|
commitdiff
|
tree
2020-09-11
Paul
B
a
u
er
Force
us
e
of Pyth
o
n3
i
n
Doxygen CMa
k
eF
i
les
commit
|
commitdiff
|
tree
2020-09-10
Paul
B
au
e
r
Minor fi
x
to
t
he printo
u
t
f
or regtest bu
i
lds
commit
|
commitdiff
|
tree
2020-09-08
P
a
ul Baue
r
Move
den
s
i
t
yfitting
t
o its ow
n
directo
r
y
commit
|
commitdiff
|
tree
2020-09-07
Paul Bauer
F
ix output string for
GPU support
commit
|
commitdiff
|
tree
2020-08-31
Paul B
a
uer
Merge
b
ran
c
h 'rele
a
se-2020'
into
m
aste
r
commit
|
commitdiff
|
tree
2020-08-17
Pa
u
l Bauer
F
i
x
clang-forma
t
commit
|
commitdiff
|
tree
2020-08-17
Paul Ba
u
er
Re
d
uce art
i
fact
s
ize
commit
|
commitdiff
|
tree
2020-07-27
Paul Bauer
Revert "Chang
e
build
s
tha
t
use failing doc
k
er containers"
commit
|
commitdiff
|
tree
2020-07-09
Paul B
a
uer
Prepare fo
r
GROMACS
2
020
.
4
commit
|
commitdiff
|
tree
2020-07-09
Paul Ba
u
er
GROMACS v
e
rsi
o
n 2
0
20
.
3
commit
|
commitdiff
|
tree
2020-07-07
Pa
u
l
Ba
u
e
r
Move dens
i
tyfittin
g
to its own direc
t
ory
commit
|
commitdiff
|
tree
2020-07-01
Paul
B
a
u
e
r
Revert "Make everythi
n
g run on Gitlab
i
nfrastr
u
cture
.
"
commit
|
commitdiff
|
tree
2020-07-01
Paul Bau
e
r
C
h
a
nge b
u
ilds that use failing docker containers
commit
|
commitdiff
|
tree
2020-07-01
Paul Bauer
Di
s
able fail
i
ng builds
for master
branch
commit
|
commitdiff
|
tree
2020-06-29
Pau
l
B
a
uer
Make everything ru
n
on
Gitla
b
infrastructure
.
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Make
D
SSP default path
c
o
n
figurab
l
e
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
Minor cleanup in gmx ba
r
commit
|
commitdiff
|
tree
2020-06-24
Paul Bauer
Fix warnin
g
a
bout needing c
o
nf
i
g
.
h
commit
|
commitdiff
|
tree
2020-06-18
Paul Bauer
Fix missin
g
#include <string>
commit
|
commitdiff
|
tree
2020-06-12
Paul Bauer
Fix false initial
i
zation va
l
ues in gmx
hbond
commit
|
commitdiff
|
tree
2020-06-11
Paul Bauer
Fix fal
s
e init
i
alizatio
n
valu
e
s in gmx h
b
ond
commit
|
commitdiff
|
tree
2020-06-10
Paul Bauer
Proper
f
ix for gmx
d
o
_dssp
commit
|
commitdiff
|
tree
2020-06-09
Paul Ba
u
e
r
Extr
a
c
t COM handling from trj
c
on
v
commit
|
commitdiff
|
tree
2020-06-05
Paul Baue
r
Fix segmentation fault when
r
e
a
ding ener
g
y
terms
commit
|
commitdiff
|
tree
2020-06-05
P
aul
Ba
u
e
r
Use
m
oltype
d
irectly
f
or obtainin
g
residueAt
o
mRa
n
g
es
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix failing webpage
b
uild
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add abil
i
ty to ch
o
se
r
egressiontest
c
o
m
mit and branch
commit
|
commitdiff
|
tree
2020-06-02
Paul Bauer
Add function to get
r
esidue start and en
d
commit
|
commitdiff
|
tree
2020-05-29
P
a
u
l
B
a
uer
Add
test for
I
nteractionList
commit
|
commitdiff
|
tree
2020-05-29
Paul
B
a
u
e
r
Correct regula
r
expression
f
or c
l
ang-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-25
P
aul Bauer
F
ix awk error i
n
cl
a
n
g
-tidy script
commit
|
commitdiff
|
tree
2020-05-25
Pa
u
l
Bauer
Fix
cla
n
g-tidy warnings
commit
|
commitdiff
|
tree
2020-05-24
Paul
B
aue
r
Add
con
v
ersion from ne
w
to
legacy symtab
commit
|
commitdiff
|
tree
2020-05-24
Pa
u
l Ba
u
er
Avoid parsing of fat
a
lerror
.
cpp as lint
f
ail
u
re
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Mode
r
ni
z
e convert-tp
r
commit
|
commitdiff
|
tree
2020-05-23
Paul Baue
r
Add
tests for tool help out
p
ut writi
n
g
commit
|
commitdiff
|
tree
2020-05-22
Paul Ba
u
er
Avoi
d
p
arsi
n
g of fatal
e
rr
o
r
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-20
Pa
u
l
Bauer
Fix
c
ompi
l
e errors
commit
|
commitdiff
|
tree
2020-05-19
Paul
B
auer
R
emove u
n
necessa
r
y i
n
clude
s
of arr
a
y
r
ef
.
h
commit
|
commitdiff
|
tree
2020-05-14
Pau
l
Ba
u
e
r
Avo
i
d
CI errors from overloading resources
commit
|
commitdiff
|
tree
2020-05-13
P
aul
B
a
u
er
Fix check source erro
r
parsing
commit
|
commitdiff
|
tree
2020-05-12
P
a
ul
B
au
e
r
Fix archive
b
u
i
ld
commit
|
commitdiff
|
tree
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