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Fix duplicate variables parameter.
2020-03-21
Paul Bauer
Ad
d
Do
c
umentation build to scrip
t
commit
|
commitdiff
|
tree
2020-03-19
P
a
ul
Bauer
Add script to genera
t
e
C
I
Docke
r
f
i
les
commit
|
commitdiff
|
tree
2020-03-09
Paul B
a
ue
r
Fix
w
r
ong Doc
k
er image
s
i
n doc builds
commit
|
commitdiff
|
tree
2020-03-06
Paul Bauer
Fix G
i
tlab
b
uil
d
i
s
sues
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
e
r
ge "Merge
b
ranch relea
s
e-2020
in
t
o m
a
st
e
r
"
commit
|
commitdiff
|
tree
2020-03-04
Paul B
a
u
e
r
Merge branch
r
ele
a
s
e-2020
int
o
master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepar
e
for 202
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul Ba
u
er
A
lways hash files wh
e
n building from release tarb
a
ll
commit
|
commitdiff
|
tree
2020-03-02
Paul
B
a
u
er
Add Cuda
b
uild to g
i
tla
b
CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
evert "Remove frozen atoms from VCM
g
roups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Ba
u
er
R
e
move
f
rozen atoms from VCM groups
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Merge branch
re
l
eas
e
-20
1
9
into release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Def
i
ne a
l
l CPU
NB
k
ern
e
ls
commit
|
commitdiff
|
tree
2020-02-28
Paul Ba
u
er
Vers
i
on
20
1
9
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pa
u
l
Bauer
Avoid in
t
eger o
v
er
f
low in dispersion
correction
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert "Expose
vsite counting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
F
i
x clang-6 image templa
t
e
commit
|
commitdiff
|
tree
2020-02-21
P
a
ul
B
auer
Fix G
i
tlab doc build
commit
|
commitdiff
|
tree
2020-02-05
Paul Bauer
Use more MDLog
g
er in prepro
c
essi
n
g
commit
|
commitdiff
|
tree
2020-01-31
P
aul Bauer
U
s
e MDL
o
gger
in grompp
commit
|
commitdiff
|
tree
2020-01-31
P
aul B
a
uer
Start using MDLogge
r
in gm
x
preprocess
commit
|
commitdiff
|
tree
2020-01-29
Pa
u
l Bauer
W
orkar
o
und for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
auer
Add rep
l
ace
m
e
n
t
for symbo
l
tab
l
e
commit
|
commitdiff
|
tree
2020-01-28
Pau
l
B
aue
r
Merge
b
ranch origin/release-2020 into ma
s
t
e
r
commit
|
commitdiff
|
tree
2020-01-24
P
a
u
l Bauer
Add cool quotes
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul Bauer
Use utf-8
f
or python f
i
le reading
commit
|
commitdiff
|
tree
2020-01-21
Paul Ba
u
er
F
ix documentation error wit
h
doxyge
n
>1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Act
u
ally fi
x
Gitlab doc
build
commit
|
commitdiff
|
tree
2020-01-17
P
aul Bauer
F
i
x bad link in develope
r
docs
commit
|
commitdiff
|
tree
2020-01-16
Pa
u
l B
a
uer
Fix nightly
build
f
ailure
on
G
itlab
commit
|
commitdiff
|
tree
2020-01-15
Pa
u
l Baue
r
Update no
n
std::
o
ptional
commit
|
commitdiff
|
tree
2020-01-15
Paul
B
auer
Allow acces
s
to optional
o
utside lib
g
roma
c
s
commit
|
commitdiff
|
tree
2020-01-14
Paul B
a
uer
Use utf-8 f
o
r
p
ython file r
e
ading
commit
|
commitdiff
|
tree
2020-01-13
Pa
u
l
Baue
r
Revert "Exc
l
ude build
-
system files from CPac
k
"
commit
|
commitdiff
|
tree
2020-01-10
Pa
u
l B
a
u
e
r
F
ix
compiler wa
r
nings
o
n window
s
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merge br
a
nch
o
rigin/relea
s
e-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merg
e
commit d30f2cb6 f
r
om re
l
ease-202
0
i
n
to master
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
er
P
repare for 2
0
20
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Baue
r
GRO
M
ACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bau
e
r
R
evert
"
GRO
M
ACS 20
2
0
r
el
e
ase"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GRO
M
ACS
2
020 release
commit
|
commitdiff
|
tree
2019-12-30
P
a
u
l B
a
uer
Fix bu
i
l
d error with wrong na
m
e from cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
a
uer
Change releng to give
i
nformat
i
on about Git
l
ab
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
u
e
r
Extend in
f
o
rma
t
ion for GP
U
update
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l Bauer
Exclude build-
s
ystem f
i
les
fro
m
CP
a
c
k
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bau
e
r
Remove mem
b
ed
f
rom features
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
De
p
recate s
u
p
p
ort for
Armv
7
commit
|
commitdiff
|
tree
2019-12-27
P
aul Bau
e
r
Add copyright che
c
k
a
nd improve cache u
s
age
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Merge origin/
r
elease-2019 into r
e
lease-2020
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Add f
i
les for Gitl
a
b C
I
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Prepare for GROM
A
C
S 2
0
19
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
GROMAC
S
ve
r
s
ion 2019
.
5
commit
|
commitdiff
|
tree
2019-12-23
Pau
l
Baue
r
Revert
"Fix t
h
a
t tests intended for m
u
ltipl
e
ra
n
ks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul B
a
uer
Furth
e
r updates to Gitlab
CI
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul
B
a
ue
r
Fix w
r
ong
h
ead
e
r in rele
a
se notes
commit
|
commitdiff
|
tree
2019-12-20
Paul
Bauer
GR
O
MACS 2020 release candidate
commit
|
commitdiff
|
tree
2019-12-19
P
a
u
l
Bauer
F
ix regressi
o
ntests failing w
i
th ctest
commit
|
commitdiff
|
tree
2019-12-18
P
aul
Bauer
Add
a
b
i
l
i
ty to set
O
MP and
t
MPI thread
f
or ctest
commit
|
commitdiff
|
tree
2019-12-18
Pa
u
l Bauer
Ignor
e
build host fo
r
C
I
builds
commit
|
commitdiff
|
tree
2019-12-18
P
a
ul B
a
uer
Add ability to set OMP and tMPI thread for ctest
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
T
est parall
e
l mp
i
o
n
l
y wit
h
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct depend
e
n
c
y f
o
r doc
b
uild
on g
m
xapi
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
Fix c
o
mpiler warning abou
t
e
x
tra ;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-12-16
Paul Bauer
F
i
x torsion a
n
g
l
e
calculation
commit
|
commitdiff
|
tree
2019-12-15
Paul B
a
uer
Ignore build h
o
st for CI builds
commit
|
commitdiff
|
tree
2019-12-13
Pau
l
B
a
uer
S
e
t correct d
e
pendency for doc
build on g
m
xapi
commit
|
commitdiff
|
tree
2019-12-13
Paul Ba
u
er
F
i
x
co
m
piler warning about extra ;
commit
|
commitdiff
|
tree
2019-12-13
P
a
ul Bauer
Check for using
c
o
rrect hwloc headers and runt
i
me
commit
|
commitdiff
|
tree
2019-12-12
Paul
B
a
uer
M
e
rg
e
branch 'origin/r
e
le
a
s
e-
2
020' in
t
o
master
commit
|
commitdiff
|
tree
2019-12-11
Paul Bauer
Up
d
a
te Gitlab CI to latest
f
i
xes
commit
|
commitdiff
|
tree
2019-12-11
Paul Bau
e
r
Te
s
t
p
a
rallel
m
pi
o
n
ly with openmp
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Ho
p
ef
u
lly final gitlab CI fix
commit
|
commitdiff
|
tree
2019-12-09
P
a
ul Baue
r
M
o
ve doc build
in gitlab
t
o post-test stage
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Even
m
o
r
e gitlab CI fixes
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
M
ore
fixes to git
l
ab C
I
files
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Fix error
i
n gitlab CI file
commit
|
commitdiff
|
tree
2019-12-06
Paul Bauer
Add fil
e
s
for
gitlab ci testing
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Third be
t
a releas
e
of GROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "Enable
GPU up
d
ate with DD when GPU comm fe
a
tur
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
F
i
x ni
g
htly
b
uild
by cor
r
ectl
y
definin
g
se
v
er
a
l
commit
|
commitdiff
|
tree
2019-12-02
Pa
u
l Bauer
Set update to ru
n
on GPU
by default if possible
commit
|
commitdiff
|
tree
2019-12-01
Paul Bauer
U
se DOI for citing in refere
n
ce manu
a
l secti
o
n
commit
|
commitdiff
|
tree
2019-11-30
Paul
B
auer
Merge orig
i
n/release-2020 into master
commit
|
commitdiff
|
tree
2019-11-29
Paul
B
auer
Fix unaligned a
c
cess with AVX512
commit
|
commitdiff
|
tree
2019-11-29
P
a
ul Bauer
F
i
x build error
w
ithout thread or regular
mpi
commit
|
commitdiff
|
tree
2019-11-28
Pau
l
B
auer
C
h
eck for
us
i
ng
c
o
rrect hwloc h
e
a
d
e
rs and r
u
ntime
commit
|
commitdiff
|
tree
2019-11-28
Pau
l
B
a
uer
Fix postsubmit
commit
|
commitdiff
|
tree
2019-11-26
Pau
l
Bauer
Fix unused variable w
a
rning
i
n ew
a
ld code
commit
|
commitdiff
|
tree
2019-11-24
Paul
Bauer
Fix
ni
g
htly Op
e
nCL tidy build
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Me
r
ge 'origin/release-2019' i
n
to re
l
ease-2020
commit
|
commitdiff
|
tree
2019-11-14
P
a
ul Bauer
Fi
x
f
o
rmatting e
r
ror
commit
|
commitdiff
|
tree
2019-11-13
Paul B
a
uer
Add buil
d
to run
c
lang-format u
p
d
a
te on
J
enkins
commit
|
commitdiff
|
tree
2019-11-13
Paul Ba
u
er
Cha
n
ge version
for master
commit
|
commitdiff
|
tree
2019-11-12
Pa
u
l Bauer
Indic
a
t
e
which versions are no longer suppor
t
ed
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply clang-forma
t
to sour
c
e tree
commit
|
commitdiff
|
tree
2019-11-04
P
aul Bauer
A
dd build fo
r
clang-format
commit
|
commitdiff
|
tree
2019-11-04
Pau
l
Bauer
Spl
i
t up sour
c
e c
o
de
formatt
i
ng scr
i
pts
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
Second be
t
a
release of GROMACS 2
0
20
commit
|
commitdiff
|
tree
next