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Copy of CI from master to 2020
2020-04-22
P
a
ul
Bauer
Copy of CI from master to 20
2
0
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
F
i
x release builds on Gitlab wi
t
h regress
i
ontests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Add Docum
e
n
tation
b
ui
l
d
to s
c
rip
t
commit
|
commitdiff
|
tree
2020-03-20
Pa
u
l Bauer
Add script to generate CI Docker
f
iles
commit
|
commitdiff
|
tree
2020-03-19
Paul
B
auer
Add
req
u
i
r
ed Infrastru
c
ture for
G
i
t
lab m
e
rges
commit
|
commitdiff
|
tree
2020-03-18
P
a
u
l
Bauer
Fix image
mixu
p
for
G
Itlab doc b
u
ilds
commit
|
commitdiff
|
tree
2020-03-07
Pau
l
Bau
e
r
Add cla
n
g
-tidy
s
cript
commit
|
commitdiff
|
tree
2020-03-03
Pa
u
l B
a
uer
Pre
p
are for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul
Bau
e
r
Always h
a
sh f
i
les when bui
l
ding fr
o
m release tarb
a
ll
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l
Ba
u
er
A
dd Cuda
b
uild to gitlab
C
I
commit
|
commitdiff
|
tree
2020-03-02
Paul
B
a
u
er
Revert "Remo
v
e fr
o
z
e
n atoms from
V
CM groups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Re
m
ove frozen a
t
oms from VCM gro
u
ps
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul Bauer
Merge bra
n
ch release-2019 int
o
release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
Define all CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Paul
B
auer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pa
u
l Bauer
A
void integer overflo
w
in
dispers
i
on c
o
rrection
commit
|
commitdiff
|
tree
2020-02-25
P
a
u
l Bauer
Revert "Expose vsite counting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix
c
l
ang
-
6 imag
e
template
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround for Gitlab archive siz
e
commit
|
commitdiff
|
tree
2020-01-24
Paul
B
a
u
er
Us
e
utf-8
fo
r
python file rea
d
ing
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix documentation
e
rror
with doxygen
>1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
P
aul Bauer
Ac
t
ually fix Gitlab doc
build
commit
|
commitdiff
|
tree
2020-01-17
P
a
ul
Ba
u
er
F
i
x
b
a
d
link
i
n
d
e
velop
e
r docs
commit
|
commitdiff
|
tree
2020-01-16
P
aul Bauer
Fix nightly build fa
i
lu
r
e
o
n
Gitlab
commit
|
commitdiff
|
tree
2020-01-13
Pau
l
Baue
r
R
e
ve
r
t "Exclude
buil
d
-system files
f
r
o
m
CPack"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare for
2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020
release
commit
|
commitdiff
|
tree
2020-01-01
Paul
Bauer
Rev
e
rt "GROMAC
S
202
0
re
l
e
a
se"
commit
|
commitdiff
|
tree
2020-01-01
P
aul Bauer
GROMACS
20
2
0 release
commit
|
commitdiff
|
tree
2019-12-30
P
a
u
l
B
auer
Fix buil
d
error wi
t
h
w
rong name from cached c
m
ake file
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
u
e
r
Change r
e
le
n
g
t
o
give informati
o
n about
Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend information for
GPU update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
E
x
c
lude
buil
d
-
s
yste
m
files from
C
P
a
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membed from features
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Deprecate support for Ar
m
v7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
A
d
d cop
y
right check and i
m
p
rove
c
ache us
a
ge
commit
|
commitdiff
|
tree
2019-12-27
Paul Bau
e
r
M
er
g
e origin/release
-
201
9
into release-2020
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
Add
files for Gitla
b
CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
Prepare for GROMA
C
S 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
aul Bauer
GROMACS version
2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
aul
B
a
u
er
Revert "Fi
x
that tests intended for
m
u
ltiple
r
anks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fi
x
wrong header
i
n r
e
lease notes
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
GROMACS
2
020 release candidate
commit
|
commitdiff
|
tree
2019-12-19
Pau
l
Bauer
F
i
x regr
e
ss
i
ontests
failing wi
t
h ctes
t
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add abili
t
y to set OMP an
d
tMPI thread for c
t
est
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
B
auer
Ignore b
u
ild host for CI builds
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
Test p
a
r
allel mpi only
w
ith openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct dependency for d
o
c b
u
ild on gm
x
api
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler warn
i
ng about extra
;
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l Bauer
F
ix f
o
rmattin
g
error
commit
|
commitdiff
|
tree
2019-12-16
P
aul Bauer
F
ix t
o
rsion angle calculation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bau
e
r
Check for using cor
r
ect
h
wloc hea
d
ers an
d
runtime
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third beta release of GR
O
MACS
2
020
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Rever
t
"Enable GPU update
w
ith DD when G
P
U comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fi
x
nig
h
tly bu
i
ld by
c
orre
c
t
ly d
e
fi
n
ing
s
evera
l
commit
|
commitdiff
|
tree
2019-12-02
Paul B
a
uer
Set
update to run on G
P
U by default if
p
ossible
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
U
se D
O
I for citing in reference manual
section
commit
|
commitdiff
|
tree
2019-11-29
Paul Bau
e
r
Fi
x
un
a
ligned acces
s
wit
h
AVX51
2
commit
|
commitdiff
|
tree
2019-11-29
P
a
u
l Bauer
Fix build error
w
i
thout thread or
reg
u
lar
m
pi
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check for using correct
hw
l
o
c
heade
r
s
a
nd ru
n
time
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Fix postsubmi
t
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
Fix u
n
u
sed vari
a
b
l
e warning in ewald code
commit
|
commitdiff
|
tree
2019-11-20
P
aul Bauer
Merge 'origin/release
-
201
9
'
i
n
t
o
release-2020
commit
|
commitdiff
|
tree
2019-11-14
P
a
ul Bauer
Fix formatti
n
g error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Add build to run cl
a
ng-
f
ormat update on
J
e
nk
i
ns
commit
|
commitdiff
|
tree
2019-11-12
Paul
Baue
r
Indic
a
te which ve
r
sions are no longer sup
p
or
t
ed
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
A
p
p
ly
cl
a
n
g
-format to source
tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
A
d
d build fo
r
clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul
B
auer
Split
u
p
s
ource code formatt
i
ng scripts
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Second
be
t
a releas
e
o
f
GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Pau
l
Bauer
P
r
e
p
are for 20
2
0 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
auer
Add va
l
idation
o
f
tarball builds
commit
|
commitdiff
|
tree
2019-10-31
P
aul Bauer
Use
t
ype of explicit size
i
n
i
nmemorys
e
rializer
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge "Merge b
r
anch 'release-2019'
i
nto
m
aster"
commit
|
commitdiff
|
tree
2019-10-29
Paul B
a
uer
Merge b
r
anch 'rele
a
se
-
201
9
'
into mast
e
r
commit
|
commitdiff
|
tree
2019-10-18
Paul
Bauer
Us
e
clan
g
-tidy-8
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix bug in preproce
s
s
ing
commit
|
commitdiff
|
tree
2019-10-11
Paul B
a
u
e
r
Add h
e
lper t
o
reuse generated T
P
R fi
l
es in t
e
stin
g
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic populati
o
n of s
i
mulation work
l
oad
commit
|
commitdiff
|
tree
2019-10-02
P
a
ul Ba
u
e
r
Fix failures i
n
clang-8 nigh
t
l
y build
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Pr
e
p
are
f
or 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
P
a
ul Baue
r
GROMACS version
2
019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain ID
h
a
ndlin
g
in make_ndx
commit
|
commitdiff
|
tree
2019-09-26
Pa
u
l
Bauer
Revert "R
e
move update fla
g
again"
commit
|
commitdiff
|
tree
2019-09-25
Pau
l
B
a
uer
GR
O
MACS
2
0
20 first be
t
a rel
e
ase
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul
B
a
u
er
Add tes
t
for n
o
append
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
er
Merge br
a
nc
h
release-2019 into mas
t
er
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Read i
n
T
P
R char buffer as
vector
commit
|
commitdiff
|
tree
2019-09-24
P
a
ul
B
au
e
r
Add
release
n
otes for modular simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issues when PME
rank requ
e
st becomes negative
commit
|
commitdiff
|
tree
2019-09-23
Paul
B
auer
Change MPI
setup t
o
c
o
m
m
unicate TPR
a
s
buffer
commit
|
commitdiff
|
tree
2019-09-22
P
aul
B
a
uer
Remove update
flag again
commit
|
commitdiff
|
tree
2019-09-19
Paul Bauer
Add basic interface
t
o run update on GPU
commit
|
commitdiff
|
tree
2019-09-19
Pau
l
Bauer
Split up do_tpx_
b
ody funct
i
ons
commit
|
commitdiff
|
tree
2019-09-18
P
aul B
a
uer
R
ead T
P
R
fi
l
e body in buffer
commit
|
commitdiff
|
tree
2019-09-18
P
aul Bauer
Fix MSV
C
warning
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
Add d
e
p
r
e
c
ation note
f
or 32
b
it
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
For
m
atting fixes for reference m
a
nual
commit
|
commitdiff
|
tree
2019-09-13
P
a
ul
Bauer
Fix nightly fai
l
ure
s
commit
|
commitdiff
|
tree
next