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grompp: fix the -ref <file> option
2020-03-09
Paul
Bau
e
r
Fix wrong Dock
e
r images
in doc bui
l
ds
commit
|
commitdiff
|
tree
2020-03-06
Paul Ba
u
er
Fix Gitlab build
issues
commit
|
commitdiff
|
tree
2020-03-04
Paul Bau
e
r
Merge "M
e
r
ge branch releas
e
-2020 int
o
m
a
st
e
r"
commit
|
commitdiff
|
tree
2020-03-04
Paul Ba
u
e
r
Merge branch rele
a
se
-
2
020 into master
commit
|
commitdiff
|
tree
2020-03-03
Paul B
a
uer
Prepare for
2
020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
V
e
rsion 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
P
a
ul Bauer
Always
h
ash files when bui
l
di
n
g from release tarball
commit
|
commitdiff
|
tree
2020-03-02
Paul B
a
uer
Add Cuda build to gitlab C
I
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "Remov
e
frozen ato
m
s
from VCM gr
o
ups"
commit
|
commitdiff
|
tree
2020-03-02
P
aul B
a
uer
Remove frozen
a
t
oms from VCM
groups
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l Bauer
Merge b
r
anc
h
r
elea
s
e-2019 into rel
e
ase-2
0
20
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Defi
n
e all CPU N
B
kernels
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l Bauer
V
e
rsion 2
0
19
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid int
e
ger overflow in dis
p
ersion corr
e
ction
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert "Expose vsite coun
t
ing"
commit
|
commitdiff
|
tree
2020-02-24
Pau
l
Bauer
Fix
clang
-
6 image
t
emplat
e
commit
|
commitdiff
|
tree
2020-02-21
Paul Bau
e
r
Fix Gitlab d
o
c
build
commit
|
commitdiff
|
tree
2020-02-05
P
a
ul Bauer
Use more MDLogg
e
r
in
preproc
e
ssing
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
U
s
e MDLog
g
er in gromp
p
commit
|
commitdiff
|
tree
2020-01-31
Pa
u
l Bau
e
r
Start usin
g
MDL
o
gger in gm
x
preproc
e
ss
commit
|
commitdiff
|
tree
2020-01-29
Paul
Bauer
Workaround for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-29
P
aul Bauer
Add re
p
lace
m
ent for symbol table
commit
|
commitdiff
|
tree
2020-01-28
Paul
B
auer
Merge branch o
r
igin/release-202
0
i
n
to mast
e
r
commit
|
commitdiff
|
tree
2020-01-24
Paul Bau
e
r
Add cool quote
s
commit
|
commitdiff
|
tree
2020-01-24
Paul Bau
e
r
Use utf-8
for
p
yt
h
on file r
e
ading
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix do
c
umentatio
n
erro
r
with
d
oxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Ac
t
ually fix Gitlab d
o
c build
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix ba
d
link in develop
e
r do
c
s
commit
|
commitdiff
|
tree
2020-01-16
Paul Bau
e
r
F
i
x nightly build failure on Gitlab
commit
|
commitdiff
|
tree
2020-01-15
P
a
ul Ba
u
er
Update nonst
d
::optional
commit
|
commitdiff
|
tree
2020-01-15
Paul B
a
u
er
Allow access to optional
o
utside libg
r
omacs
commit
|
commitdiff
|
tree
2020-01-14
P
a
ul
Ba
u
er
U
se utf-
8
f
o
r python file reading
commit
|
commitdiff
|
tree
2020-01-13
Pa
u
l Bauer
Rev
e
rt "Exclude
b
u
i
ld-system
files f
r
om CPac
k
"
commit
|
commitdiff
|
tree
2020-01-10
P
a
ul Bauer
Fix com
p
iler w
a
rni
n
gs
o
n
windows
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merge branc
h
o
rigin/release-20
2
0 in
t
o master
commit
|
commitdiff
|
tree
2020-01-07
Pa
u
l Bauer
Me
r
ge commit d30f2cb6 from release-202
0
int
o
master
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul Bauer
Pr
e
p
a
r
e
for
2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Revert "GROMACS 2020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul
Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2019-12-30
Pau
l
B
au
e
r
Fix
b
u
i
ld error with wrong
n
ame
f
rom ca
c
hed
c
make file
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Cha
n
ge rel
e
ng t
o
give inf
o
rma
t
ion ab
o
ut Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Extend inform
a
tion for GPU
update
commit
|
commitdiff
|
tree
2019-12-28
Paul Bau
e
r
E
xclude build-system files fro
m
CP
a
ck
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Re
m
o
ve membed
f
rom features
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
De
p
reca
t
e supp
o
rt for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add c
o
pyright
c
heck a
n
d impro
v
e cach
e
u
sage
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Merge
o
rigin/re
l
ease-2019 in
t
o release-2
0
20
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
Add fi
l
es
f
o
r
G
it
l
a
b
CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Prepare fo
r
GROMAC
S
2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
GROMACS ver
s
ion 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul
Bauer
R
evert "Fix that tes
t
s
intended for
multiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul B
a
uer
Furt
h
er u
p
dates t
o
Gitlab CI
commit
|
commitdiff
|
tree
2019-12-20
Paul Bauer
Fix
w
rong header
in
relea
s
e
notes
commit
|
commitdiff
|
tree
2019-12-20
Paul Ba
u
er
GROMACS
2020
r
elease candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix regressiontests failing with
c
te
s
t
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
Bauer
Add abili
t
y t
o
s
et OMP and tMPI t
h
read
f
or ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ig
n
ore
bui
l
d
h
ost for CI builds
commit
|
commitdiff
|
tree
2019-12-18
Paul Ba
u
er
Add ability to set OMP and
t
M
PI thread for ctest
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Te
s
t
paral
l
el mpi
o
nly
w
ith
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct dep
e
ndency for do
c
build
o
n
gmxa
p
i
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix compiler warning about
e
xtra
;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fi
x
formatti
n
g error
commit
|
commitdiff
|
tree
2019-12-16
Paul Bauer
Fix to
r
sion angle calculat
i
on
commit
|
commitdiff
|
tree
2019-12-15
Paul Bauer
Ignore build host
f
or CI builds
commit
|
commitdiff
|
tree
2019-12-13
P
aul Bauer
Set correct de
p
ende
n
cy for d
o
c b
u
ild on gmxapi
commit
|
commitdiff
|
tree
2019-12-13
Pau
l
Bau
e
r
F
i
x compile
r
w
a
rning about ex
t
ra ;
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Check for using
c
orrect hwloc
h
eaders and runtime
commit
|
commitdiff
|
tree
2019-12-12
Paul B
a
uer
Merge
b
ranch
'
o
rigin/release-2020' in
t
o
master
commit
|
commitdiff
|
tree
2019-12-11
P
a
ul Baue
r
Update Gitlab CI to
l
atest fix
e
s
commit
|
commitdiff
|
tree
2019-12-11
Paul Ba
u
er
Test paral
l
el
m
pi only with op
e
nmp
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
H
opefully
f
ina
l
g
itlab CI f
i
x
commit
|
commitdiff
|
tree
2019-12-09
Pa
u
l Baue
r
Move doc
bui
l
d in g
i
tlab
t
o post
-
t
e
st sta
g
e
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
E
v
e
n
more g
i
tlab CI fixes
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
M
o
re fixes to g
i
tlab CI
files
commit
|
commitdiff
|
tree
2019-12-09
Pa
u
l Ba
u
er
Fix
e
rro
r
in gitl
a
b CI
file
commit
|
commitdiff
|
tree
2019-12-06
Paul Bauer
Add files
f
or gitlab ci testing
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Thir
d
be
t
a release of GROMACS 202
0
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
Revert
"Enable GPU update with D
D
whe
n
G
P
U comm
f
ea
t
ures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix
n
i
ghtly
b
uild
b
y c
o
rrect
l
y def
i
ni
n
g
several
commit
|
commitdiff
|
tree
2019-12-02
Paul Bau
e
r
S
e
t
u
p
d
a
te t
o
run on
G
PU b
y
default i
f
p
o
ssib
l
e
commit
|
commitdiff
|
tree
2019-12-01
P
aul
B
auer
Use DOI for citing in referenc
e
m
a
nua
l
s
e
ction
commit
|
commitdiff
|
tree
2019-11-30
Paul Bauer
Merge origin/
r
elease-2020
i
n
to master
commit
|
commitdiff
|
tree
2019-11-29
P
aul Baue
r
F
ix
u
nalig
n
ed access with AV
X
5
1
2
commit
|
commitdiff
|
tree
2019-11-29
P
a
ul Bauer
Fix build error without
t
h
r
ead or
r
egular mpi
commit
|
commitdiff
|
tree
2019-11-28
Pa
u
l B
a
ue
r
Check for
u
sing correct hwloc headers and runt
i
m
e
commit
|
commitdiff
|
tree
2019-11-28
P
a
ul Bauer
Fi
x
postsubmi
t
commit
|
commitdiff
|
tree
2019-11-26
Paul Baue
r
Fix u
n
used variable warn
i
ng in ewa
l
d
c
ode
commit
|
commitdiff
|
tree
2019-11-24
Paul Bauer
F
i
x
nightly OpenC
L
tidy
build
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'or
i
gin/rele
a
se-2019
'
in
t
o
release-2
0
2
0
commit
|
commitdiff
|
tree
2019-11-14
Paul Bau
e
r
F
ix forma
t
ting erro
r
commit
|
commitdiff
|
tree
2019-11-13
Pau
l
Bau
e
r
Add build to run clang-for
m
at upd
a
te on Je
n
kins
commit
|
commitdiff
|
tree
2019-11-13
P
aul Bauer
Change version for ma
s
ter
commit
|
commitdiff
|
tree
2019-11-12
Pau
l
Bauer
I
n
d
icat
e
whic
h
v
e
rsions are no
longer support
e
d
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply clang-format t
o
source
t
ree
commit
|
commitdiff
|
tree
2019-11-04
P
aul Bauer
Add
build for clan
g
-
form
a
t
commit
|
commitdiff
|
tree
2019-11-04
P
a
ul Bau
e
r
Spl
i
t
u
p s
o
urc
e
code
f
o
rmatti
n
g s
c
r
i
pts
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Second beta release of GROMACS 202
0
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
a
uer
Prepare for 2
0
2
0
b
e
ta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
A
d
d v
a
lida
t
i
on of tarba
l
l
b
uilds
commit
|
commitdiff
|
tree
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