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Unify CUDA and OpenCL lookup-table creation
2020-05-15
A
r
tem Zhmurov
Unify CUDA and Open
C
L
looku
p
-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrgang
Reduce console log o
u
tp
u
t from sample_restrai
n
t
test
s
.
commit
|
commitdiff
|
tree
2020-05-14
Berk H
e
s
s
E
xtract postProcessForceWit
h
S
h
iftForces
(
)
commit
|
commitdiff
|
tree
2020-05-14
Paul
Ba
u
er
Avoid CI errors
f
r
om ove
r
loadi
n
g resources
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Extr
a
ct
helper force buff
e
r
s to a separate clas
s
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refactor virtual s
i
te int
e
rface
commit
|
commitdiff
|
tree
2020-05-12
Pau
l
Bauer
Fix archive build
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge
b
ranc
h
'origin/releas
e
-
2
020' in
t
o
m
aster
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
F
i
x
copyright
commit
|
commitdiff
|
tree
2020-05-04
P
a
ul B
a
uer
Use test conversion sc
r
ipt from
s
ource
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix incorrect h
e
ade
r
and lint
e
r sc
r
ipts
commit
|
commitdiff
|
tree
2020-05-04
Pas
c
a
l
Merz
Catch errors
i
n v-
r
escale and Parrinel
l
o-Ra
h
man checkpoin
t
ing
commit
|
commitdiff
|
tree
2020-05-01
Pau
l
B
a
u
e
r
Prepare for 20
2
0
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GRO
M
ACS ver
s
ion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
P
r
int base commit fo
r
source linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
e
r
F
ix incorrec
t
header
a
nd
l
int
e
r scripts
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
R
emove b
u
n
d
led FindC
U
DA
.
cmak
e
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
isallow
combina
t
ion of gcc > 9 and I
B
M_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
Fix compil
e
r flag re
p
orting
commit
|
commitdiff
|
tree
2020-04-29
Mark
A
bra
h
am
Update cm
a
k
e
ve
r
s
i
on for do
c
s
c
ontainer
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Bauer
P
r
int base co
m
m
i
t for
s
ource li
n
t
er
s
commit
|
commitdiff
|
tree
2020-04-29
Paul Bauer
Use test conve
r
si
o
n scrip
t
from
source
commit
|
commitdiff
|
tree
2020-04-29
Mar
k
Abraham
Baseline comm
i
t
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l
B
auer
Buil
d
pytho
n
package for documentati
o
n
b
u
ilds
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul
B
auer
Fix wa
r
ning for
r
eturn typ
e
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Bauer
F
i
x
bug in sour
c
e
v
e
rification o
n
W
i
n
dows
commit
|
commitdiff
|
tree
2020-04-25
P
aul Bauer
U
s
e
bra
n
ch poin
t
also for
f
ormat and
c
opyri
g
ht ch
e
c
k
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irr
g
ang
N
ote CUDA build
s
in j
o
b names
.
commit
|
commitdiff
|
tree
2020-04-23
P
a
ul Bauer
Make
c
l
a
ng-tidy s
c
ript more r
o
bust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bauer
Fix parall
e
l testing
commit
|
commitdiff
|
tree
2020-04-23
Mark Abrah
a
m
Fix w
a
rnings for no-mpi b
u
ild
commit
|
commitdiff
|
tree
2020-04-22
Paul
B
a
uer
Cop
y
o
f CI from master to 202
0
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
propose
d
fix
for redmine
bug #3403
commit
|
commitdiff
|
tree
2020-04-17
Pa
u
l Bauer
Fix check source
n
o
t
pa
r
sing errors and w
a
rnings correctly
commit
|
commitdiff
|
tree
2020-04-16
Mark Ab
r
aham
Introduce
G
MX_USE_SIMD_KERNELS cmake option
commit
|
commitdiff
|
tree
2020-04-16
Paul Bauer
Use GPU
r
eso
u
rces
f
o
r
b
uild typ
e
s again
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
r
ic Irrgang
Cha
n
g
e default CMake ve
r
sion to
3
.
13
.
0 for CI im
a
ges
.
commit
|
commitdiff
|
tree
2020-04-14
Mark A
b
raham
Fix mo
r
e c
l
an
g
warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fix inva
l
id gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
P
a
ul Baue
r
Fix
c
lang
-
tidy sc
r
ipt and code issu
e
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Pál
l
Fi
x
clang 10 -Wimplicit-int-float-conversion
w
arnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abrah
a
m
Fin
i
sh removi
n
g ENCA
D
shifts
a
n
d
table gener
a
tion
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Update to clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christoph J
u
ngh
a
ns
cmake: fix
e
xported target
commit
|
commitdiff
|
tree
2020-04-06
Paul
B
a
uer
A
dd AM
D
image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrga
n
g
Modern
i
ze
s
o
me P
y
thon s
u
bpr
o
cess call
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric I
r
rgang
Update
scripts
for all of the requested pre-c
o
mmit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Compartment
a
lize
hpccm
b
uild stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be
friendlier w
.
r
.
t
.
l
i
nkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul B
a
uer
Fix
rel
e
ase b
u
il
d
s on Gitlab with reg
r
essiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Normalize som
e
more j
o
b names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Si
m
p
lify a
r
chive
.
gitl
a
b-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
R
e
mov
e
redunda
n
t jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
r
r
gang
Fi
x
dupl
i
ca
t
e variables
parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Add requir
e
d Infrastr
u
c
ture
f
or
Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Norm
a
l
i
ze naming for groma
c
s
b
uild/testing jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove some unnecessa
r
y indirection in job
d
efinitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Consoli
d
ate
.
use-cla
n
gX CI job
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
C
onsolidate
.
use-gcc
X
CI j
o
b mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix r
e
lea
s
e builds on
G
it
l
ab
with regressi
o
ntests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Adopt CI job naming g
u
ide
l
ines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
gang
Normalize Gi
t
Lab-CI *cache* paramete
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
g
ang
Merge environ
m
ent supp
o
rt into global
.
git
l
ab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Mov
e
.
b
uild-template
.
yml defini
t
i
o
n
s closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Merge *-test-tem
p
late
.
yml into testing-m
a
trix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge
.
test-runner-template
.
yml
into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrg
a
ng
Merge
.
test-scri
p
t
-
t
e
mplate
.
y
m
l
into testing-ma
t
rix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge
.
re
g
ress
i
o
nt
e
s
t
-t
e
mplat
e
.
yml into archive
c
onfig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
Consolidate doc
u
mentation templ
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Reor
g
ani
z
e release templat
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
Ba
u
er
Add Documentation
b
uild to script
commit
|
commitdiff
|
tree
2020-03-20
P
a
u
l
Bauer
A
dd script to ge
n
erate CI Docker
file
s
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add req
u
ired In
f
rastructu
r
e
for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix image mixu
p
for GItlab doc builds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Add document for containerization i
n
frastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
Ir
r
gang
Alphabetize
l
ist for
r
eadabi
l
i
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reformat arg
u
ments f
o
r
r
eadability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrgan
g
Build MP
I
in Do
c
kerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use Dev
i
ceStream
init(
.
.
.
) function to create streams
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Zhmurov
M
ake De
v
iceStream int
o
a
c
lass
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
Ad
d
tes
t
s for
E
wal
d
surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Ir
r
gang
Free up Docker im
a
ge tag namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Mar
k
A
b
raham
Simp
l
ify compil
i
ng GPU co
d
e for
tests
commit
|
commitdiff
|
tree
2020-03-04
Paul
Bauer
Merge "
M
erge branch re
l
ease-2
0
20
int
o
mas
t
er"
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
Save
excluded non
-
bonded i
n
t
eracti
o
ns in
.
tpr file
commit
|
commitdiff
|
tree
2020-03-04
C
h
ristian
Blau
Add
c
lasshelper mac
r
o
t
o
forb
i
d copy, move and any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
P
aul
B
a
u
er
Merge branc
h
release-2
0
20 into master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
P
r
epare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul
Bau
e
r
Vers
i
on 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
A
l
an Gray
Allow PME
c
o
o
rdinate send be
f
ore
H
2D
c
oordinat
e
t
r
a
nsfer
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundborg
Store dHdL for all n
e
ighbor
l
ambdas
commit
|
commitdiff
|
tree
2020-03-02
Berk
Hess
Fi
x
grompp unbound ato
m
check
commit
|
commitdiff
|
tree
2020-03-02
Ber
k
Hess
Fix nrdf wit
h
partial COMM remov
a
l
commit
|
commitdiff
|
tree
2020-03-02
Paul
B
a
uer
Revert "Remove
f
roz
e
n atoms from VCM
groups
"
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul
Bauer
Me
r
ge branc
h
release-20
1
9
in
t
o
release-2
0
20
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Define
all CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Jonathan Vin
c
ent
M
oves ca
l
l to
choose
b
est performaing
ker
n
el
s
to pme_g
p
u_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
P
aul
Ba
u
er
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
P
a
scal Merz
U
se legacy code path for t_graph
(
modular s
i
mulator)
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
I
m
prove GPU up
d
ate ta
s
ks assignment consistency
commit
|
commitdiff
|
tree
next