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Simplify PME GPU constants
2020-03-09
Paul
B
auer
Fi
x
wron
g
D
o
cker images
in doc buil
d
s
commit
|
commitdiff
|
tree
2020-03-06
Paul Bauer
Fix Gitlab
b
uild
i
s
sues
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
erge "Merge branch release-2020 into master"
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Merge branch release-2
0
20
i
n
to master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepare for
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Vers
i
on 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Always hash files when building f
r
om release tarball
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Add Cuda build to gitlab
C
I
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l Bauer
R
e
ve
r
t
"
Remove
fro
z
en atoms fr
o
m V
C
M
gr
o
u
ps"
commit
|
commitdiff
|
tree
2020-03-02
P
aul Bauer
Remove froz
e
n at
o
ms
f
ro
m
VCM groups
commit
|
commitdiff
|
tree
2020-02-28
Pau
l
Bauer
M
e
rge branch rel
e
as
e
-2019 into
release-20
2
0
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l Bauer
Define all CPU NB kerne
l
s
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Versio
n
2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
A
v
oid inte
g
er overfl
o
w in
d
i
spersio
n
c
o
rrection
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert "Expose vsite co
u
n
ting"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
F
ix clang-6 image
t
emplate
commit
|
commitdiff
|
tree
2020-02-21
Paul
B
a
u
er
Fix Gitla
b
d
oc build
commit
|
commitdiff
|
tree
2020-02-05
Paul Bauer
Use more
MDL
o
gger in
p
r
eprocessing
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Use MDLogger in grompp
commit
|
commitdiff
|
tree
2020-01-31
Paul Ba
u
e
r
Start usi
n
g MDLogger
i
n gmxprepro
c
ess
commit
|
commitdiff
|
tree
2020-01-29
Paul
B
aue
r
Worka
r
ou
n
d
for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
A
d
d replacem
e
nt for symbol table
commit
|
commitdiff
|
tree
2020-01-28
Pa
u
l
Bauer
Mer
g
e b
r
anch origin/r
e
lease-2020 into m
a
ster
commit
|
commitdiff
|
tree
2020-01-24
Paul
B
a
uer
Add cool
q
uotes
commit
|
commitdiff
|
tree
2020-01-24
Paul Bau
e
r
Use
utf-8 for python f
i
l
e reading
commit
|
commitdiff
|
tree
2020-01-21
Paul Bau
e
r
F
ix docume
n
t
ation error with
d
o
xygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actua
l
ly fix
Git
l
ab doc build
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix
b
a
d link in de
v
eloper doc
s
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
F
i
x nightly b
u
ild
failure
on Git
l
ab
commit
|
commitdiff
|
tree
2020-01-15
Paul Bauer
Updat
e
nonstd::option
a
l
commit
|
commitdiff
|
tree
2020-01-15
Paul Ba
u
er
Allow acc
e
s
s to opt
i
onal outside libgromacs
commit
|
commitdiff
|
tree
2020-01-14
Paul
B
auer
Use utf-8 for p
y
thon fi
l
e readi
n
g
commit
|
commitdiff
|
tree
2020-01-13
Paul
Bauer
Revert "Exclude b
u
ild-system files from C
P
ack"
commit
|
commitdiff
|
tree
2020-01-10
Paul Bauer
Fix compiler warnings on windows
commit
|
commitdiff
|
tree
2020-01-07
Pau
l
Ba
u
er
Merge branch
origin/r
e
lease
-
20
2
0
i
nto
m
aster
commit
|
commitdiff
|
tree
2020-01-07
Paul Bau
e
r
M
e
rge commit d30f2cb6 from release
-
20
2
0 into
m
aster
commit
|
commitdiff
|
tree
2020-01-01
P
a
u
l
B
a
u
er
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Baue
r
GROMACS 2020
r
elease
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
R
evert "GROMACS 20
2
0
r
elease"
commit
|
commitdiff
|
tree
2020-01-01
Pa
u
l Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix build error with wrong name from
cac
h
e
d
cm
a
ke file
commit
|
commitdiff
|
tree
2019-12-28
Paul
B
auer
Change r
e
leng to give information about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Ex
t
e
n
d i
n
formati
o
n for GPU update
commit
|
commitdiff
|
tree
2019-12-28
P
a
u
l Bauer
Exclude build-s
y
ste
m
fil
e
s fr
o
m CP
a
ck
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l
Bau
e
r
Remove membed fro
m
features
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Dep
r
ecate
s
upport for Ar
m
v7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add copyr
i
ght check
a
n
d
improve cache usa
g
e
commit
|
commitdiff
|
tree
2019-12-27
Paul Baue
r
M
e
rg
e
or
i
gin/release-2019
into release-2020
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Add files
for Gitlab
CI
commit
|
commitdiff
|
tree
2019-12-23
Paul Bauer
Prepar
e
for GROMACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul B
a
u
er
GROMACS ver
s
ion 2
0
19
.
5
commit
|
commitdiff
|
tree
2019-12-23
Paul Bau
e
r
R
evert "Fi
x
t
hat tests inten
d
ed for multiple ranks
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
Paul
B
a
uer
Further updates to Gitlab
C
I
commit
|
commitdiff
|
tree
2019-12-20
Paul Ba
u
er
F
ix wrong h
e
ader in
r
elea
s
e
n
o
tes
commit
|
commitdiff
|
tree
2019-12-20
Paul B
a
ue
r
GROMACS 2020 release candidate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix
regressiontests f
a
iling
w
i
t
h ctest
commit
|
commitdiff
|
tree
2019-12-18
P
aul
B
aue
r
Ad
d
ability to set OMP an
d
t
MPI
t
hread for ctest
commit
|
commitdiff
|
tree
2019-12-18
Pau
l
Bau
e
r
Ignore buil
d
h
ost for CI b
u
ilds
commit
|
commitdiff
|
tree
2019-12-18
Paul
B
auer
A
d
d
a
bility to set OMP and
tMPI
t
hread
f
or ctes
t
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l Bauer
T
e
st parallel mpi o
n
ly with openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct depen
d
ency for doc
build on
g
m
xa
p
i
commit
|
commitdiff
|
tree
2019-12-17
Paul
Bau
e
r
F
ix compil
e
r
warning about extra
;
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix format
t
ing error
commit
|
commitdiff
|
tree
2019-12-16
Paul Bauer
F
i
x
t
o
r
sion
an
g
l
e calculation
commit
|
commitdiff
|
tree
2019-12-15
Paul Bauer
Ignore b
u
ild host for
CI b
u
ilds
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
S
et
correct depe
n
dency for
doc build on gmxapi
commit
|
commitdiff
|
tree
2019-12-13
P
aul Bauer
Fix compiler warning a
b
out extra ;
commit
|
commitdiff
|
tree
2019-12-13
Paul
Bauer
Check for using
c
or
r
ect hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-12-12
Paul Ba
u
er
Merge
b
r
a
n
c
h
'orig
i
n/release-20
2
0' into master
commit
|
commitdiff
|
tree
2019-12-11
Paul Ba
u
er
Update Gitla
b
CI t
o
la
t
est fixes
commit
|
commitdiff
|
tree
2019-12-11
Paul Bauer
T
est par
a
llel mpi
o
n
ly
w
ith openmp
commit
|
commitdiff
|
tree
2019-12-09
P
a
ul Bauer
Hopefully fina
l
gitlab C
I
fix
commit
|
commitdiff
|
tree
2019-12-09
Paul Ba
u
er
Move doc build in gitl
a
b
to
p
ost-test s
t
age
commit
|
commitdiff
|
tree
2019-12-09
Pau
l
Bauer
Even more gitlab CI f
i
xes
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
More fixes to gitl
a
b CI files
commit
|
commitdiff
|
tree
2019-12-09
Paul Bauer
Fix error in gitlab CI file
commit
|
commitdiff
|
tree
2019-12-06
Pau
l
Bauer
Add
f
iles for gitlab c
i
testing
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Th
i
r
d
b
e
t
a release of
G
ROMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Revert "En
a
b
l
e GPU update with
DD when GP
U
comm
f
e
a
t
ures
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
P
a
ul B
a
u
e
r
F
ix nightly build by c
o
rrectly de
f
in
i
ng
s
everal
commit
|
commitdiff
|
tree
2019-12-02
Paul
B
auer
S
et update to run on GPU by
defa
u
lt if
possible
commit
|
commitdiff
|
tree
2019-12-01
P
aul Baue
r
U
se DOI
for citing in reference ma
n
ual section
commit
|
commitdiff
|
tree
2019-11-30
Paul Ba
u
er
M
erge orig
i
n
/release-2020 into master
commit
|
commitdiff
|
tree
2019-11-29
P
a
ul Ba
u
er
Fix
u
nal
i
gned
a
ccess wi
t
h AV
X
512
commit
|
commitdiff
|
tree
2019-11-29
Paul Baue
r
Fi
x
build error without thre
a
d or
r
e
gular m
p
i
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
C
heck for using correct hwl
o
c hea
d
ers
a
nd
runtime
commit
|
commitdiff
|
tree
2019-11-28
Pau
l
Bauer
Fi
x
postsubm
i
t
commit
|
commitdiff
|
tree
2019-11-26
Paul B
a
uer
Fix unus
e
d varia
b
le warning in ew
a
ld code
commit
|
commitdiff
|
tree
2019-11-24
Paul Bauer
Fi
x
nightly
OpenCL tidy build
commit
|
commitdiff
|
tree
2019-11-20
Paul Bauer
Merge 'origin/r
e
lease-2019'
i
nto
r
e
l
ease
-
2
0
20
commit
|
commitdiff
|
tree
2019-11-14
Paul
Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Paul Baue
r
Add build to
r
u
n clang-for
m
at updat
e
on Jenk
i
n
s
commit
|
commitdiff
|
tree
2019-11-13
P
a
ul Bauer
C
h
ange
ver
s
ion
f
or master
commit
|
commitdiff
|
tree
2019-11-12
Paul
Bauer
Indic
a
te which vers
i
ons are no long
e
r
supported
commit
|
commitdiff
|
tree
2019-11-07
Paul
Bauer
Apply clang-format to
s
ource tree
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
A
dd
b
uild for clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Split up source code formatting script
s
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Sec
o
nd
beta releas
e
of GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prepare
f
or 2
0
20 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
Add
vali
d
ation of
tarbal
l
builds
commit
|
commitdiff
|
tree
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