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Use GPU resources for build types again
2020-04-16
Paul Bauer
Us
e
GPU resou
r
ces for build types aga
i
n
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Th
e
ugli
e
st hack to fix r
e
base issues ever
commit
|
commitdiff
|
tree
2020-04-13
P
aul Bauer
F
i
x clang-
t
idy s
c
ript an
d
code
is
s
ue
commit
|
commitdiff
|
tree
2020-04-11
Paul Bauer
Add
I
mage for GC
C
7 and AMD Op
e
nCL
commit
|
commitdiff
|
tree
2020-04-09
Pa
u
l Bau
e
r
Ad
d
c
l
ang
-
tidy scr
i
pt
commit
|
commitdiff
|
tree
2020-04-06
P
au
l
Ba
u
er
Ad
d
A
MD image build, v2
commit
|
commitdiff
|
tree
2020-03-23
Paul Ba
u
er
Fix release
bu
i
lds on
G
i
t
l
ab with regressiontests
commit
|
commitdiff
|
tree
2020-03-21
P
aul Bauer
A
dd
Documentation build
t
o s
c
ript
commit
|
commitdiff
|
tree
2020-03-19
Pau
l
Bauer
Add script to generat
e
CI Doc
k
er files
commit
|
commitdiff
|
tree
2020-03-09
Paul
B
a
uer
Fix wrong Docker
images in doc builds
commit
|
commitdiff
|
tree
2020-03-06
Paul Bauer
Fix G
i
t
l
a
b
buil
d
i
ssues
commit
|
commitdiff
|
tree
2020-03-04
P
a
ul
Bauer
Merg
e
"Merge
b
ranch re
l
ea
s
e-2020 into master"
commit
|
commitdiff
|
tree
2020-03-04
Paul
Bauer
Merge branc
h
rel
e
a
se-2
0
20 into master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepar
e
f
o
r
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
Always hash f
i
les when building from
r
elease tarball
commit
|
commitdiff
|
tree
2020-03-02
Pau
l
B
a
u
er
Add C
u
da build to gitlab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Ba
u
er
Revert "Remove frozen atoms from VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Remov
e
fro
z
en atoms from VCM groups
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul Bauer
Mer
g
e branch releas
e
-2
0
19 int
o
release-2020
commit
|
commitdiff
|
tree
2020-02-28
Pau
l
Bauer
De
f
ine all CPU N
B
kernels
commit
|
commitdiff
|
tree
2020-02-28
Paul
B
auer
Vers
i
on
201
9
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid integer ove
r
flow in dispersion correction
commit
|
commitdiff
|
tree
2020-02-25
P
aul
Bauer
Rev
e
rt "Expose
v
site c
o
u
nting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Baue
r
Fix
clang-6 image
t
empla
t
e
commit
|
commitdiff
|
tree
2020-02-21
Paul Bauer
F
ix Gitlab doc build
commit
|
commitdiff
|
tree
2020-02-05
P
aul Bauer
Use
m
ore MDL
o
gge
r
in preprocessing
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Use MDLogger in grom
p
p
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Start using MDLogge
r
in
g
mx
p
repro
c
ess
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround for Gitlab archive s
i
ze
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Add r
e
placement
for sym
b
ol ta
b
le
commit
|
commitdiff
|
tree
2020-01-28
Pau
l
Bauer
Merge branc
h
origin/release
-
2020
into ma
s
ter
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add coo
l
q
uotes
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8 f
o
r python file readin
g
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
F
ix documentation
error
with
d
oxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
P
aul Baue
r
Ac
t
ual
l
y fix Gi
t
la
b
doc b
u
il
d
commit
|
commitdiff
|
tree
2020-01-17
Paul
Bauer
F
ix bad link in
d
evelo
p
er
docs
commit
|
commitdiff
|
tree
2020-01-16
Paul
Bau
e
r
Fix nightly build failure on Gi
t
lab
commit
|
commitdiff
|
tree
2020-01-15
P
a
ul Baue
r
Upda
t
e nonst
d
::optio
n
al
commit
|
commitdiff
|
tree
2020-01-15
Paul Bau
e
r
Allow access to opt
i
o
n
al out
s
i
d
e
libgromacs
commit
|
commitdiff
|
tree
2020-01-14
P
au
l
B
au
e
r
Use utf-8
for pyt
h
on f
i
le reading
commit
|
commitdiff
|
tree
2020-01-13
P
a
ul Bauer
Revert "Exclude build-system files from
CPack"
commit
|
commitdiff
|
tree
2020-01-10
Paul
B
a
u
er
Fix co
m
piler warnings o
n
wi
n
dows
commit
|
commitdiff
|
tree
2020-01-07
Paul B
a
uer
Mer
g
e b
r
an
c
h origin/release-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Paul Bau
e
r
Merge c
o
mmit d30f2cb6 from r
e
lease-
2
020 into master
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare f
o
r
2
020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROM
A
CS
2
0
2
0 release
commit
|
commitdiff
|
tree
2020-01-01
Paul
Bauer
Revert
"GROMAC
S
2
020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
G
R
OMA
C
S 2020 r
e
l
ease
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix
build error with wrong nam
e
from cached cmake
f
ile
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
u
e
r
Ch
a
ng
e
releng to give inf
o
rmati
o
n about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Ba
u
e
r
E
xtend information for GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exclude build-system
files from
C
Pack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
Remove mem
b
ed from f
e
atures
commit
|
commitdiff
|
tree
2019-12-28
Paul Ba
u
er
D
eprecate sup
p
ort fo
r
A
rmv7
commit
|
commitdiff
|
tree
2019-12-27
Pau
l
B
auer
A
dd copyright chec
k
and impro
v
e
c
ach
e
usage
commit
|
commitdiff
|
tree
2019-12-27
Paul
Bauer
Merge origin/
r
eleas
e
-2019
into release-2020
commit
|
commitdiff
|
tree
2019-12-23
Paul
Ba
u
er
Add
files for
G
i
tla
b
CI
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Prepare
f
o
r G
R
OMA
C
S 20
1
9
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Baue
r
GROMACS vers
i
o
n 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bauer
Revert "Fix
t
h
a
t t
e
sts in
t
ended f
o
r
multiple ra
n
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bau
e
r
F
u
rther upda
t
es to Gitlab CI
commit
|
commitdiff
|
tree
2019-12-20
Paul Bau
e
r
F
i
x wro
n
g header in
rel
e
ase notes
commit
|
commitdiff
|
tree
2019-12-20
Paul B
a
uer
GROM
A
CS 2020
r
eleas
e
c
andi
d
ate
commit
|
commitdiff
|
tree
2019-12-19
P
a
u
l
B
auer
Fix reg
r
essiontests failing wi
t
h
ctest
commit
|
commitdiff
|
tree
2019-12-18
P
aul Bauer
Add ability to set OM
P
and tMPI
t
hre
a
d for ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
I
g
nor
e
b
uild ho
s
t for C
I
builds
commit
|
commitdiff
|
tree
2019-12-18
P
a
ul Bauer
Add ab
i
l
ity to set O
M
P
and tM
P
I thread f
o
r
c
test
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
au
e
r
Test parallel mpi only with
o
pen
m
p
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct depen
d
ency for doc build on gm
x
api
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
Fix compiler warning
a
b
out ex
t
ra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
aue
r
Fix
f
o
r
matting error
commit
|
commitdiff
|
tree
2019-12-16
Paul Bauer
Fix t
o
rs
i
o
n
a
ngle calc
u
lation
commit
|
commitdiff
|
tree
2019-12-15
Paul Ba
u
e
r
I
gnore build host for CI
buil
d
s
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Set cor
r
e
c
t dependency for doc build on
g
m
x
api
commit
|
commitdiff
|
tree
2019-12-13
Paul
B
auer
Fix compiler warning a
b
o
u
t extra ;
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Check
for using corr
e
ct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-12-12
Paul B
a
uer
Merge branch 'origin/
r
el
e
ase-20
2
0' into ma
s
ter
commit
|
commitdiff
|
tree
2019-12-11
P
aul
Bauer
U
p
date Gitlab C
I
to latest fix
e
s
commit
|
commitdiff
|
tree
2019-12-11
Paul Bau
e
r
Test parallel mpi only with openmp
commit
|
commitdiff
|
tree
2019-12-09
Paul
Bauer
H
opefully final gitlab CI fix
commit
|
commitdiff
|
tree
2019-12-09
Paul
Bauer
Move d
o
c build in gitlab t
o
post-test st
a
ge
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
E
v
en more gitla
b
CI
f
ixes
commit
|
commitdiff
|
tree
2019-12-09
P
au
l
Bauer
Mor
e
f
i
x
e
s to gitlab CI files
commit
|
commitdiff
|
tree
2019-12-09
P
aul Bauer
Fix error in gitla
b
CI fi
l
e
commit
|
commitdiff
|
tree
2019-12-06
P
aul Ba
u
er
Add
files for g
i
tl
a
b
c
i t
e
stin
g
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
T
h
i
r
d beta release of
G
ROMA
C
S 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Rev
e
r
t
"
Enable GPU upd
a
te with DD when GPU comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix
n
i
g
htly buil
d
by corre
c
tly defi
n
ing s
e
veral
commit
|
commitdiff
|
tree
2019-12-02
Paul
Bauer
S
et
u
p
date to run on GPU
b
y defau
l
t
i
f possible
commit
|
commitdiff
|
tree
2019-12-01
P
a
ul Bauer
Us
e
D
O
I for
citi
n
g in reference manual s
e
ct
i
on
commit
|
commitdiff
|
tree
2019-11-30
Paul B
a
u
e
r
Mer
g
e origin/release-2020 i
n
to m
a
ster
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix unaligned a
c
cess with
AVX512
commit
|
commitdiff
|
tree
2019-11-29
P
a
ul Bauer
Fix buil
d
err
o
r
w
ithout th
r
ead or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
Paul Baue
r
Ch
e
ck fo
r
using
c
orrect hwloc
h
eaders and runtime
commit
|
commitdiff
|
tree
2019-11-28
Paul Baue
r
Fi
x
postsu
b
mit
commit
|
commitdiff
|
tree
2019-11-26
P
a
ul B
a
uer
Fix unuse
d
variable wa
r
ning
i
n ewald c
o
de
commit
|
commitdiff
|
tree
2019-11-24
Paul Bauer
Fix
n
i
g
h
t
ly OpenCL
tidy build
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
M
e
r
g
e 'ori
g
in/release-2
0
19' into release-202
0
commit
|
commitdiff
|
tree
2019-11-14
Paul Bauer
Fix format
t
ing error
commit
|
commitdiff
|
tree
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