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GROMACS 2021 first beta release
2020-04-23
Paul Ba
u
er
Use branch point also for format and
c
opy
r
i
g
ht
ch
e
ck
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Make clang-
t
i
d
y script more robust
commit
|
commitdiff
|
tree
2020-04-23
P
a
ul Ba
u
er
Fi
x
p
arallel
testing
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy
o
f
C
I f
r
o
m master to 2020
commit
|
commitdiff
|
tree
2020-04-20
Paul B
a
uer
Make
t
ests chec
k
cod
e
for warnings same as
the main
.
.
.
commit
|
commitdiff
|
tree
2020-04-17
P
a
u
l
Ba
u
er
Fix check s
o
urce n
o
t
p
arsing
e
rrors and warnings
correctl
y
commit
|
commitdiff
|
tree
2020-04-16
Paul Bauer
U
s
e
GPU resources for
bui
l
d types ag
a
in
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
The ugliest hack
t
o fix reb
a
se issu
e
s eve
r
commit
|
commitdiff
|
tree
2020-04-13
Paul
B
auer
Fix cl
a
ng-tidy script a
n
d code
i
ssue
commit
|
commitdiff
|
tree
2020-04-11
Paul Bauer
Add Image for
GCC 7 and AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-09
Paul Bau
e
r
Add clan
g
-tidy scri
p
t
commit
|
commitdiff
|
tree
2020-04-06
Pa
u
l
Ba
u
e
r
Add AMD imag
e
buil
d
, v2
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
F
i
x
relea
s
e bu
i
lds on Gitlab with regres
s
ion
t
ests
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
B
a
uer
Fix releas
e
builds on Gitla
b
with
regressiontests
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
A
dd
Document
a
t
ion
b
uild to script
commit
|
commitdiff
|
tree
2020-03-21
Paul Bauer
Add Do
c
ume
n
tation build to
script
commit
|
commitdiff
|
tree
2020-03-20
Paul B
a
u
e
r
Add script
to generate
CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
P
aul Bauer
Add required
I
nfrast
r
ucture for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-19
Paul Ba
u
e
r
A
d
d script to genera
t
e CI D
o
cker
f
iles
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix image
m
i
xu
p
for GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-09
Paul Bauer
Fix
w
ron
g
Docker im
a
ges in
d
oc builds
commit
|
commitdiff
|
tree
2020-03-07
Pa
u
l Bauer
Add clang-t
i
d
y
script
commit
|
commitdiff
|
tree
2020-03-06
Paul
B
a
uer
F
i
x Gitlab bui
l
d iss
u
es
commit
|
commitdiff
|
tree
2020-03-04
P
aul Bauer
Merge "M
e
rge
branch
r
el
e
ase-20
2
0
i
nto maste
r
"
commit
|
commitdiff
|
tree
2020-03-04
P
aul
B
a
uer
Merge branch release-2020 in
t
o maste
r
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Ba
u
er
Version
2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul Bau
e
r
Alw
a
ys hash files when
b
uilding
f
rom re
l
ease t
a
rball
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add Cuda
build to gitlab CI
commit
|
commitdiff
|
tree
2020-03-02
P
a
ul Bauer
R
e
ver
t
"Remove frozen
at
o
ms fr
o
m VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
Pau
l
Bauer
Remove frozen atoms
from VCM
g
rou
p
s
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l
Bauer
M
e
rge branch rele
a
se
-
2019 into release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul
B
auer
Define all CPU
NB ke
r
ne
l
s
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul
B
a
u
er
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pa
u
l Ba
u
er
Av
o
id integer overflow in dispersion
correction
commit
|
commitdiff
|
tree
2020-02-25
Paul
Bauer
Revert "
E
x
p
o
se vsite count
i
n
g
"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang
-
6 image
template
commit
|
commitdiff
|
tree
2020-02-21
Pau
l
Bauer
Fix Gitlab doc build
commit
|
commitdiff
|
tree
2020-02-05
Paul B
a
uer
U
s
e more MDLogger in preprocessing
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Use MDLogger
i
n
grompp
commit
|
commitdiff
|
tree
2020-01-31
P
aul Bauer
Start usin
g
MDLogge
r
in gmxpreproce
s
s
commit
|
commitdiff
|
tree
2020-01-29
Paul B
a
uer
W
orkarou
n
d for Gitlab archive siz
e
commit
|
commitdiff
|
tree
2020-01-29
Paul B
a
uer
Add repla
c
ement for symbol table
commit
|
commitdiff
|
tree
2020-01-28
Paul Bauer
M
erge branch origin/release
-
2020 into master
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Add
c
o
o
l
quotes
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul Bauer
Use utf
-
8
f
or
p
y
thon file
reading
commit
|
commitdiff
|
tree
2020-01-21
P
a
ul Ba
u
er
Fix documentation error with doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actually f
i
x Gitlab doc buil
d
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
F
ix bad link in
develo
p
e
r docs
commit
|
commitdiff
|
tree
2020-01-16
P
a
ul
Ba
u
er
Fix nightly build fa
i
lure
o
n Gitlab
commit
|
commitdiff
|
tree
2020-01-15
Paul Bau
e
r
Update nonstd::optional
commit
|
commitdiff
|
tree
2020-01-15
Paul Bauer
All
o
w
a
c
cess to
o
ptional outside lib
g
rom
a
cs
commit
|
commitdiff
|
tree
2020-01-14
Paul B
a
uer
Use utf-8 fo
r
python file re
a
ding
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Revert "Ex
c
l
u
d
e
b
u
ild-system
f
il
e
s from CPack"
commit
|
commitdiff
|
tree
2020-01-10
P
au
l
Bauer
Fix compi
l
e
r
warnings on wind
o
ws
commit
|
commitdiff
|
tree
2020-01-07
Pa
u
l B
a
uer
M
e
rge br
a
nch origin/release-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
M
e
rge commit
d30f2cb
6
from release-
2
0
2
0 int
o
master
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
P
r
epare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
R
OMA
C
S 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
er
R
e
vert "G
R
OM
A
CS 2020
r
elease"
commit
|
commitdiff
|
tree
2020-01-01
Paul B
a
uer
GROMACS 20
2
0 release
commit
|
commitdiff
|
tree
2019-12-30
Paul
B
auer
Fix build
e
r
ror
w
i
t
h wrong name f
r
om cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bauer
Change re
l
eng
t
o
give information about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
E
xtend info
r
mation for GPU
up
d
ate
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Excl
u
d
e build-system files from
C
Pa
c
k
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove me
m
bed from
f
eatures
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
aue
r
De
p
recat
e
support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
P
aul Bauer
Add c
o
pyrigh
t
check a
n
d improve cache usag
e
commit
|
commitdiff
|
tree
2019-12-27
P
aul Bauer
Merg
e
or
i
gi
n
/release-201
9
into
r
e
lea
s
e-2
0
20
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add fi
l
es for Gitlab
C
I
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
P
repare fo
r
GROMACS
2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
GROMACS ver
s
ion 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Revert "Fix
t
h
at
t
ests
i
n
t
ended fo
r
multi
p
l
e ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Pa
u
l Baue
r
Furthe
r
updates
t
o
G
i
tlab CI
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix wrong
he
a
der in release notes
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
GR
O
MACS 202
0
release candid
a
te
commit
|
commitdiff
|
tree
2019-12-19
Pa
u
l Ba
u
e
r
Fi
x
regressi
o
n
t
ests fa
i
ling with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Ba
u
er
Add ability to set OMP and tMPI
t
h
read
f
or
c
test
commit
|
commitdiff
|
tree
2019-12-18
P
au
l
B
a
u
e
r
Ignore build
h
ost fo
r
CI
b
u
ilds
commit
|
commitdiff
|
tree
2019-12-18
Paul
Bauer
A
d
d
abil
i
ty to set OMP and tM
P
I thre
a
d
for cte
s
t
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Test parallel mpi only with
o
penmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
S
e
t correct
d
epend
e
ncy for do
c
build on gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
a
u
er
Fi
x
compiler warn
i
n
g about ext
r
a ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-12-16
Paul
Bauer
Fix to
r
sion angle
calcula
t
i
on
commit
|
commitdiff
|
tree
2019-12-15
Paul B
a
uer
I
gnore build ho
s
t fo
r
CI builds
commit
|
commitdiff
|
tree
2019-12-13
Pau
l
Bauer
Set corre
c
t dependency for doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-13
Pa
u
l Bauer
Fix
c
o
m
p
iler warning abo
u
t
extra ;
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
C
h
ec
k
f
o
r using correct hwloc h
e
ade
r
s and run
t
ime
commit
|
commitdiff
|
tree
2019-12-12
Pa
u
l
Bauer
Mer
g
e branch 'o
r
i
g
in/release-202
0
' i
n
to master
commit
|
commitdiff
|
tree
2019-12-11
Paul Bauer
Update
G
i
t
l
ab CI to
latest
fixes
commit
|
commitdiff
|
tree
2019-12-11
Paul Bauer
Test parallel mpi only with
o
penmp
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
H
o
pe
f
ully
f
inal g
i
tlab CI fix
commit
|
commitdiff
|
tree
2019-12-09
Pa
u
l Bauer
Mov
e
d
o
c build i
n
gitlab to post-test stage
commit
|
commitdiff
|
tree
2019-12-09
Paul Ba
u
er
Even more gitl
a
b
C
I
fixes
commit
|
commitdiff
|
tree
2019-12-09
Paul Ba
u
er
Mor
e
fixes to gi
t
lab C
I
files
commit
|
commitdiff
|
tree
2019-12-09
P
aul Bauer
Fi
x
error
i
n g
i
tl
a
b CI file
commit
|
commitdiff
|
tree
2019-12-06
Paul
B
auer
Add files
for gitlab ci testing
commit
|
commitdiff
|
tree
2019-12-03
Paul
B
aue
r
Thi
r
d beta
release of
GROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "Ena
b
le GP
U
update with
D
D
w
hen GPU comm
f
eat
u
res
.
.
.
commit
|
commitdiff
|
tree
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