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Add AMD image build, v2
2020-04-06
Paul
Bauer
A
d
d AMD imag
e
b
ui
l
d, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric I
r
rgang
Modernize some Python
subpr
o
c
e
ss calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Er
i
c Irrgang
U
p
d
a
te
scripts for all of the reque
s
t
ed pre-co
m
mit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irr
g
a
ng
Comp
a
r
t
mentalize hpccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrgang
Be f
r
i
e
ndlie
r
w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul
B
auer
Fix release buil
d
s o
n
Gitlab
w
it
h
reg
r
essi
o
ntests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize some more
job
n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Simplify ar
c
hive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrga
n
g
Remove redundant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fi
x
duplicate
v
a
riables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
A
d
d
required Infras
t
ructure
f
or Gitl
a
b merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Irrgang
N
ormalize
naming fo
r
gro
m
ac
s
build/
t
esting jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgan
g
Remove some unnecessary i
n
d
i
rection in job def
i
nitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Consolidate
.
use-clangX
C
I job
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rg
a
n
g
Consolid
a
te
.
use-gccX C
I
job mi
x
-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Adopt C
I
job n
a
m
ing guid
e
lines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
r
gang
N
o
rmalize
G
itL
a
b-CI *cache* parameter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
M
erge e
n
vironment
s
upport into
global
.
gitlab-c
i
.
y
ml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Move
.
build-template
.
yml definiti
o
ns closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c Ir
r
gang
Mer
g
e
*
-test-template
.
yml into
t
e
s
ting-mat
r
i
x
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Ir
r
ga
n
g
Merge
.
test-runner
-
te
m
plate
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
Merge
.
test-script-templa
t
e
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irr
g
ang
M
erge
.
regre
s
s
i
ontest-template
.
yml into arc
h
ive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irr
g
ang
Consolidate
d
ocumentatio
n
temp
l
at
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrg
a
ng
Re
o
rganize
r
elease
t
emplates
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
A
dd document for co
n
t
ainerization in
f
r
a
struct
u
re
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrgang
Alphabe
t
ize list
f
or
r
eadability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
eformat arg
u
m
ents for r
e
adabili
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c Irrgang
B
u
ild MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhm
u
rov
Use Dev
i
ceS
t
ream i
n
it(
.
.
.
) fun
c
t
i
on to
create
s
tream
s
commit
|
commitdiff
|
tree
2020-03-13
Artem Z
h
muro
v
Mak
e
DeviceS
t
ream
in
t
o a class
commit
|
commitdiff
|
tree
2020-03-13
B
e
rk Hess
Add t
e
sts
f
o
r Ewald
surface
t
er
m
s
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c Irrgang
Free up
D
o
cker image tag namespace
.
commit
|
commitdiff
|
tree
2020-03-06
M
a
rk A
b
raham
Simplify
comp
i
ling GPU co
d
e for te
s
ts
commit
|
commitdiff
|
tree
2020-03-04
Paul Ba
u
er
Me
r
ge "Merge
branch r
e
lease-2020 into master"
commit
|
commitdiff
|
tree
2020-03-04
C
h
ristian
B
lau
Save excluded non-b
o
nded i
n
ter
a
ctio
n
s in
.
t
p
r
f
i
le
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
Add classhelper macro to forbid
copy, move and any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
er
g
e
b
r
a
nch release-2020
i
nto ma
s
ter
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
B
auer
Prepare for 202
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Allow PME
c
o
or
d
inate send
b
efore H2D coordina
t
e
transfer
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lundborg
S
tore d
H
dL for all neighbor lambdas
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix grompp unbound atom check
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
F
i
x nrdf with partial COMM removal
commit
|
commitdiff
|
tree
2020-03-02
P
a
ul Bauer
Rever
t
"R
e
m
o
ve
frozen atoms from VCM groups"
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
Merge branch release-2019 into
r
elease-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
Define all CPU
NB kernels
commit
|
commitdiff
|
tree
2020-02-28
J
o
n
a
than Vincent
Moves
call to c
h
oose best performaing kerne
l
s to pme_gpu_re
i
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l
Bauer
Versio
n
2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
U
se legacy code p
a
th for t_grap
h
(
modular
s
imula
t
or)
commit
|
commitdiff
|
tree
2020-02-25
Szilárd Páll
Improve
GPU update tasks assig
n
ment cons
i
ste
n
c
y
commit
|
commitdiff
|
tree
2020-02-25
P
aul Bau
e
r
Avoid inte
g
er overflow in d
i
spersion corr
e
c
t
ion
commit
|
commitdiff
|
tree
2020-02-25
Paul B
a
u
er
Revert "E
x
pose vsi
t
e counting"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Ma
k
e
gm
x
a
p
i
.
v
ersion
.
has_featur
e
warning more usefu
l
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eri
c
Irr
g
a
ng
Us
e
subpro
c
ess
.
run i
n
ste
a
d of subproc
e
ss
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Im
p
ro
v
e gmx
a
pi
.
op
e
ration error
handling
.
commit
|
commitdiff
|
tree
2020-02-24
Pas
c
al
M
e
rz
Use ArrayR
e
f in compute_globals
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric
I
rrga
n
g
Simpl
i
f
y GitL
a
b CI Dockerfiles
.
commit
|
commitdiff
|
tree
2020-02-21
Artem Zhmurov
Refac
t
o
r
and enable RVec to float conversion tes
t
commit
|
commitdiff
|
tree
2020-02-10
S
z
ilá
r
d
P
á
l
l
Avoid d
e
v
flags in triggering gpuupdate nightly matr
i
x
commit
|
commitdiff
|
tree
2020-02-10
Sz
i
lárd Páll
Avoid (r
e
)ini
t
iali
z
ing GPU u
p
d
a
te without
D
D
commit
|
commitdiff
|
tree
2020-02-06
A
rte
m
Z
hm
u
rov
Use RV
e
c
i
ns
t
ead of float fo
r
x,
v and f
d
evice buf
f
e
r
s
commit
|
commitdiff
|
tree
2020-02-06
Szil
á
rd
Páll
Remove mu_tot
from compute_g
l
o
ba
l
s()
commit
|
commitdiff
|
tree
2020-02-05
Pau
l
Ba
u
er
Us
e
more MD
L
ogger in preprocessing
commit
|
commitdiff
|
tree
2020-02-05
Berk H
e
ss
Actually fix
PM
E
forces
w
ith
F
E wi
t
ho
u
t
perturb
e
d q/LJ
commit
|
commitdiff
|
tree
2020-02-05
Pascal Merz
Minor improvem
e
nts to
vcm
.
cpp
commit
|
commitdiff
|
tree
2020-02-05
Pascal
M
e
rz
Merge
VV impleme
n
tation
s
of ComputeGlobalsElement
commit
|
commitdiff
|
tree
2020-02-03
A
r
te
m
Zhmurov
Enab
l
e GPU update for
su
p
po
r
ted cas
e
s of FEP
commit
|
commitdiff
|
tree
2020-01-31
Pau
l
B
auer
U
s
e MDLogger
i
n gromp
p
commit
|
commitdiff
|
tree
2020-01-31
Szi
l
á
rd Páll
El
i
m
i
nate the l
e
g
a
cyFlags manipulatio
n
i
n do_force()
commit
|
commitdiff
|
tree
2020-01-31
Christ
i
an Blau
Documentation fix for local
a
to
m
s
e
t data
commit
|
commitdiff
|
tree
2020-01-31
Pascal M
e
rz
StatePropagato
r
Data:
Make c
o
ns
t
box
get
t
ers
c
onst fu
n
ctions
commit
|
commitdiff
|
tree
2020-01-30
Artem Zhmurov
Cleaning booleans i
n
NBNX
M
in OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Páll
Sm
a
l
l
improvement in OpenCL
e
rror handli
n
g
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
Split and move t
h
e checkDeviceBuffer(
.
.
.
) function
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
A
r
tem Zhmuro
v
Rem
o
ve the rest
of the device co
o
rdinat
e
s management
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Paul
B
auer
Merge branch ori
g
in/re
l
ease-2020
in
t
o
master
commit
|
commitdiff
|
tree
2020-01-27
Mar
k
A
b
raham
Update so
m
e nbnx
m
ker
n
e
l
cons
t
a
n
ts to constexpr
commit
|
commitdiff
|
tree
2020-01-24
Paul
Bauer
Use utf-8 for python file readin
g
commit
|
commitdiff
|
tree
2020-01-23
Berk
H
ess
Fi
x
DD rank co
u
nt prime check
commit
|
commitdiff
|
tree
2020-01-23
Art
e
m Zhmurov
Fix a couple of commas in
c
ool quotes
commit
|
commitdiff
|
tree
2020-01-23
Gaurav Garg
F
i
x PME checks in GPU update assignment
decision
commit
|
commitdiff
|
tree
2020-01-21
Paul
B
auer
Fix documenta
t
ion error with doxyge
n
>1
.
8
.
1
6
commit
|
commitdiff
|
tree
2020-01-20
Ber
k
H
e
ss
Use Arra
y
Re
f
(Wi
t
hPadding) in constraint code
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
au
e
r
Actu
a
lly fix
G
itlab doc bu
i
l
d
commit
|
commitdiff
|
tree
2020-01-16
Mark Ab
r
a
h
am
Make
n
bnxm headers
more self-contained
commit
|
commitdiff
|
tree
2020-01-16
Szilárd Páll
F
i
x P
M
E
r
u
n
mo
d
e with
o
u
t
PME
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
Fix
n
ightly build failure on Gitlab
commit
|
commitdiff
|
tree
2020-01-15
C
hristoph Jungha
n
s
cm
a
ke: install pbc
.
h
for
G
MX_INSTALL_LEGACY_AP
I
commit
|
commitdiff
|
tree
2020-01-14
P
a
ul Bauer
Use utf-8 for p
y
tho
n
file reading
commit
|
commitdiff
|
tree
2020-01-08
Rol
a
nd Schulz
Me
r
ge release-
2
0
1
9
i
n
to
r
e
lease-2020
commit
|
commitdiff
|
tree
2020-01-07
Paul Bauer
Merge branc
h
o
rigin/releas
e
-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Erik
Lindahl
Wr
i
t
e
TPR body as o
p
a
que XDR data in big-endian
f
o
r
mat
commit
|
commitdiff
|
tree
2020-01-07
P
a
ul
B
auer
M
e
r
ge comm
i
t d30f2cb6 from release-
2
0
20 into master
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
P
r
epare
f
or
2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
ROMAC
S
2020 r
e
lease
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
R
evert
"
G
RO
M
ACS 20
2
0 r
e
lease
"
commit
|
commitdiff
|
tree
2019-12-30
Paul Bau
e
r
Fix b
u
ild
err
o
r with wrong name from cached c
m
ake fil
e
commit
|
commitdiff
|
tree
2019-12-29
Erik Li
n
dahl
Wr
i
te TPR b
o
dy as op
a
que XDR data in b
i
g-endian format
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric
Irrgang
Resolve C
M
ake ambiguities for gmxapi Python package
.
.
.
commit
|
commitdiff
|
tree
next