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Fix atomics configure test
2020-06-01
M
a
rk Abraham
F
i
x atomi
c
s confi
g
ure test
commit
|
commitdiff
|
tree
2020-05-29
M
ark
A
braham
Make Cyg
w
in b
u
ild
w
ork
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric I
r
rgang
Remov
e
unused (and broke
n
) image from Docke
r
i
m
a
g
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Arte
m
Zhmurov
Remove the depen
d
e
nce on
Constrai
n
ts
o
bjec
t
o
n
t_
m
da
t
oms
commit
|
commitdiff
|
tree
2020-05-25
P
aul
B
auer
Fix cl
a
n
g-tidy warnings
commit
|
commitdiff
|
tree
2020-05-23
Pa
u
l Bauer
Mo
d
ernize conv
e
r
t
-tp
r
commit
|
commitdiff
|
tree
2020-05-23
Pa
u
l
Bauer
A
d
d
t
ests
for tool
he
l
p
output
w
riting
commit
|
commitdiff
|
tree
2020-05-15
Ar
t
em Zhmur
o
v
Unify CUDA an
d
OpenCL lookup-tab
l
e creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ri
c
I
r
rgang
Reduce console log
output f
r
om sampl
e
_restrain
t
tests
.
commit
|
commitdiff
|
tree
2020-05-14
B
erk Hess
Extract
postProc
e
ssForceW
i
t
hS
h
iftForces(
)
commit
|
commitdiff
|
tree
2020-05-14
P
a
ul
Baue
r
Avoid CI errors from overloading resources
commit
|
commitdiff
|
tree
2020-05-12
B
e
r
k H
e
s
s
Ext
r
act helper f
o
rce buffe
r
s to a separate class
commit
|
commitdiff
|
tree
2020-05-12
B
e
r
k Hess
Refact
o
r
v
irtual
s
ite int
e
rface
commit
|
commitdiff
|
tree
2020-05-12
P
aul Bauer
F
ix
a
rchiv
e
build
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge bran
c
h
'
origin/release-2
0
20' in
t
o ma
s
ter
commit
|
commitdiff
|
tree
2020-05-05
P
a
ul Bauer
Fix cop
y
right
commit
|
commitdiff
|
tree
2020-05-04
Paul
B
a
uer
U
s
e te
s
t
conve
r
sion
s
cript from sour
c
e
commit
|
commitdiff
|
tree
2020-05-04
Paul
B
auer
Fix
i
nco
r
rect h
e
a
d
er and linter s
c
ripts
commit
|
commitdiff
|
tree
2020-05-04
Pasca
l
Merz
Catch
errors in v-resca
l
e and
Parrine
l
lo-Rahman checkpointing
commit
|
commitdiff
|
tree
2020-05-01
Paul B
a
uer
Pre
p
a
r
e for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Bauer
G
ROM
A
CS ve
r
si
o
n
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul
Bauer
Print base
commit
f
or source lin
t
ers
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
F
ix incorrect
h
eader and
l
int
e
r s
c
ri
p
ts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abr
a
ham
Remove bundled
FindCUDA
.
c
make
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
uer
D
i
sallo
w
c
ombin
a
tion of gcc > 9 and IBM_VS
X
commit
|
commitdiff
|
tree
2020-04-30
Mark Abra
h
am
F
ix
c
o
mpiler fl
a
g reporting
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk Abraham
Update cma
k
e
version
fo
r
d
ocs
container
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
P
rint base commit for sour
c
e linters
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Bauer
Use test co
n
vers
i
on script from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
B
a
s
e
line commit
commit
|
commitdiff
|
tree
2020-04-27
P
aul Ba
u
er
Build pytho
n
p
acka
g
e f
o
r
docume
n
t
ation bui
l
ds
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
Fix warning for r
e
t
urn type
commit
|
commitdiff
|
tree
2020-04-27
Paul
Bau
e
r
Fix b
u
g
i
n so
u
rc
e
verific
a
t
ion on Win
d
o
w
s
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use br
a
nch point also for f
o
rmat an
d
copyrig
h
t
che
c
k
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note
C
UDA builds in job names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul
Bauer
Make cl
a
ng-tid
y
s
cript m
o
re robust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix parallel te
s
t
i
ng
commit
|
commitdiff
|
tree
2020-04-23
M
a
rk Abraham
Fix warnings for n
o
-mpi build
commit
|
commitdiff
|
tree
2020-04-22
Pa
u
l Bauer
C
o
py of CI
f
rom ma
s
ter to 2020
commit
|
commitdiff
|
tree
2020-04-17
Ch
r
istian Blau
pro
p
osed fix f
o
r redmin
e
bug
#340
3
commit
|
commitdiff
|
tree
2020-04-17
Paul
Bauer
F
i
x c
h
eck sourc
e
n
ot
parsin
g
errors and warnin
g
s
c
o
r
rectly
commit
|
commitdiff
|
tree
2020-04-16
M
ar
k
Abraham
Introduce GMX_US
E
_S
I
MD_KERNELS cm
a
ke option
commit
|
commitdiff
|
tree
2020-04-16
P
aul Baue
r
Use
GPU resources for build types again
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
ric Irrgang
Change defau
l
t CMake version to 3
.
13
.
0
for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
Mark A
b
raham
Fix
m
o
r
e clang warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fix invali
d
gi
t
l
a
b-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul
B
auer
Fi
x
clang-t
i
dy script and c
o
de i
s
sue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fi
x
clan
g
10 -Wim
p
li
c
it-
i
nt-floa
t
-conversion warni
n
gs
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
F
inish
r
e
moving ENCAD shifts and table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark
A
b
raham
Upda
t
e to
c
l
a
ng-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
C
hristoph Junghans
cmake: fix e
x
ported targ
e
t
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
A
d
d
A
M
D image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
E
r
ic Ir
r
gang
Modernize some Python sub
p
rocess calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
I
rrgang
Update scripts for all of
t
he
requeste
d
pre-c
o
mmit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrga
n
g
Com
p
ar
t
mentalize hpccm
build
s
t
a
ges
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be friendlier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Pa
u
l Bauer
Fix release builds on Gitlab
with regress
i
ontest
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Normal
i
z
e
s
ome m
o
re job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Sim
p
lify archi
v
e
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
r
r
gang
Remove redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Fix du
p
licate variables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgan
g
A
dd requi
r
ed Infr
a
structure for
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
I
rrgan
g
Normaliz
e
nami
n
g for grom
a
cs
b
uild
/
testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Remove som
e
unnece
s
sary indirectio
n
in
j
ob definition
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Consol
i
date
.
u
s
e
-
clangX
CI job mix
-
in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
C
onsolidate
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Ba
u
er
Fi
x
r
e
lease bu
i
ld
s
on Gitlab with regre
s
sio
n
tests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irr
g
ang
Adopt
C
I jo
b
naming guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Irrgang
Normalize GitLa
b
-CI *cache*
p
arameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrg
a
ng
Merge e
n
vir
o
nment supp
o
r
t
into global
.
gitlab-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Move
.
build-template
.
yml de
f
initions closer
t
o point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
rgang
Merge *-test-template
.
yml
into testing-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
test-runne
r
-
template
.
ym
l
i
nto testing
-
matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
I
rrga
n
g
Merge
.
test-s
c
ript-temp
l
ate
.
yml into testing-matr
i
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Me
r
g
e
.
r
e
gressiontest-template
.
yml into
archiv
e
config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Cons
o
l
i
d
ate documentation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Reo
r
ganiz
e
release templates
.
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
Bauer
Add Documentati
o
n b
u
i
l
d
to script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
A
dd
s
crip
t
to
genera
t
e CI
D
ocker files
commit
|
commitdiff
|
tree
2020-03-19
Pau
l
Bauer
Ad
d
required Infrastruct
u
re for Gitlab me
r
ges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix
i
mage mixup
f
or G
I
tlab
d
oc builds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgan
g
A
d
d documen
t
for
c
ontain
e
r
i
zation i
n
f
r
astructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
I
rrgang
A
lphabetize list f
o
r
reada
b
ility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reformat arguments for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgang
Build MPI i
n
Do
c
kerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em Zhmurov
Use DeviceStream i
n
it(
.
.
.
) functi
o
n
to create st
r
eams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmuro
v
M
a
k
e
Devic
e
Stream i
n
to a class
commit
|
commitdiff
|
tree
2020-03-13
Ber
k
Hess
Add test
s
for Ewald surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Fre
e
up Docker
image tag
namespace
.
commit
|
commitdiff
|
tree
2020-03-06
M
ark Abraham
Simp
l
ify compili
n
g
GPU c
o
de for tests
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Mer
g
e
"
M
e
rge branch release-2020 into mas
t
er"
commit
|
commitdiff
|
tree
2020-03-04
Christi
a
n Blau
S
a
ve excluded non-bonded
i
nterac
t
io
n
s
i
n
.
tp
r
file
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
Add clas
s
hel
p
er mac
r
o to forbid copy,
move and a
n
y
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul B
a
uer
Mer
g
e branch releas
e
-2020 into master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Prepare for
2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Baue
r
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
All
o
w PME coordinate s
e
nd
be
f
ore
H
2D coordi
n
ate
trans
f
e
r
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundborg
S
tore d
H
d
L
f
or all nei
g
h
bor lambdas
commit
|
commitdiff
|
tree
2020-03-02
Berk
Hess
F
ix grompp unb
o
un
d
atom ch
e
ck
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix n
r
df with
p
a
rt
i
al COMM removal
commit
|
commitdiff
|
tree
next