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Add required Infrastructure for Gitlab merges
2020-03-23
M
.
Er
i
c
I
rrgang
Add required Infrastructure for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Normalize naming for
gromacs build/
t
esting jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
R
emove
so
m
e unn
e
cessary
in
d
irection
i
n j
o
b defini
t
ions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Consolidate
.
use-cl
a
ngX CI jo
b
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Ir
r
gang
Con
s
olidate
.
us
e
-gccX CI
j
ob m
i
x
-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
A
dopt
C
I job
naming
guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
gang
No
r
malize GitLab-CI *cache*
p
ara
m
e
t
er
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge en
v
ironm
e
nt sup
p
ort
i
nto
global
.
gitlab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrga
n
g
M
o
ve
.
build-t
e
m
plate
.
yml definitions clo
s
e
r
to p
o
int
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgan
g
M
e
rge *-test-tem
p
late
.
yml into testing-matrix
.
g
itl
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
M
erge
.
test-runner
-
temp
l
ate
.
yml in
t
o tes
t
ing-
m
atrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Mer
g
e
.
t
e
st-script-templ
a
t
e
.
yml
into
t
esting-m
a
trix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c
Irrgang
Merge
.
regress
i
ontest-templat
e
.
ym
l
i
n
to archive confi
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
I
rrgang
Cons
o
lida
t
e documentation
t
emplates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c
Irrgang
R
e
o
r
ganize rel
e
ase templates
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
i
c Irrgan
g
Add
docume
n
t for containeriza
t
ion infras
t
ructu
r
e
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrg
a
n
g
Alphab
e
tize l
i
st f
o
r readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic
Irrgang
Reformat
a
rg
u
ment
s
f
or readab
i
lity
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrga
n
g
Build MPI in D
o
cker
f
ile
.
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Use DeviceStream init(
.
.
.
) function to create streams
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Z
h
murov
Make DeviceStre
a
m int
o
a class
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
A
d
d tests for Ewald su
r
face te
r
ms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
Irrga
n
g
F
r
ee up Docker image
t
a
g namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Mark A
b
raham
Simplify compi
l
ing GPU code for tes
t
s
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
M
erge "Merge branch release-202
0
int
o
m
a
s
t
e
r
"
commit
|
commitdiff
|
tree
2020-03-04
Chr
i
stian
B
l
a
u
Save
e
xclu
d
ed non
-
bonded interactions
i
n
.
t
pr f
i
le
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
Add clas
s
helper macro to forbi
d
copy
,
mo
v
e
a
nd any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Merge branc
h
release-202
0
into master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
P
repare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Pa
u
l B
a
uer
V
ersion 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan
Gr
a
y
Allow PME
coordi
n
ate se
n
d before
H
2
D coord
i
nate
transfer
commit
|
commitdiff
|
tree
2020-03-03
Magnus Lund
b
or
g
Store d
H
dL for
a
l
l
neighbor l
a
m
b
das
commit
|
commitdiff
|
tree
2020-03-02
Be
r
k Hess
Fix grompp unbound
at
o
m check
commit
|
commitdiff
|
tree
2020-03-02
Berk Hess
Fix nrdf wit
h
p
art
i
al COMM remov
a
l
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "Remo
v
e fro
z
e
n ato
m
s from VCM groups"
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
uer
M
e
rge branch re
l
eas
e
-2019 into release-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Baue
r
Defi
n
e all CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Jona
t
han Vin
c
en
t
Mo
v
es cal
l
to choose best performa
i
ng k
e
rnels
t
o pme
_
gpu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version 2019
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pascal Merz
Use
legacy
c
ode path for t_graph (mod
u
lar simula
t
or)
commit
|
commitdiff
|
tree
2020-02-25
Szilár
d
Páll
I
m
p
rov
e
G
PU update tasks assign
m
ent consistency
commit
|
commitdiff
|
tree
2020-02-25
Paul
B
auer
A
v
o
i
d
i
nteger overf
l
ow
i
n disp
e
r
sion correctio
n
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
Bau
e
r
Revert
"
E
xp
o
se vsi
t
e countin
g
"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
M
ake gmx
a
pi
.
versi
o
n
.
has_feature
wa
r
ning m
o
re
u
seful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
U
se
subprocess
.
run instead of subproces
s
.
check
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric I
r
rga
n
g
Improve gmxapi
.
ope
r
atio
n
error handling
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal Merz
U
se A
r
rayRef
i
n com
p
ute_globals
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Irrg
a
ng
Simp
l
ify GitLab C
I
Do
c
kerf
i
les
.
commit
|
commitdiff
|
tree
2020-02-21
A
r
tem
Z
hmurov
Refactor and enable RV
e
c to
float conversion t
e
st
commit
|
commitdiff
|
tree
2020-02-10
Szi
l
árd Páll
Avoid dev flags in trigg
e
rin
g
gpuupdate ni
g
htly matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoid (re)ini
t
ializ
i
ng GPU upd
a
te without DD
commit
|
commitdiff
|
tree
2020-02-06
Arte
m
Z
h
murov
Use RVec
instead of float for x, v and
f
dev
i
ce b
u
ffers
commit
|
commitdiff
|
tree
2020-02-06
Szilárd Páll
Remove mu_tot
f
rom comp
u
te
_
globals()
commit
|
commitdiff
|
tree
2020-02-05
P
a
ul Bauer
Use m
o
re MDLo
g
ger in pr
e
processing
commit
|
commitdiff
|
tree
2020-02-05
B
erk Hess
Actually f
i
x PME forces with FE witho
u
t perturbed
q
/LJ
commit
|
commitdiff
|
tree
2020-02-05
Pascal Me
r
z
Minor improvements to vcm
.
c
p
p
commit
|
commitdiff
|
tree
2020-02-05
Pasca
l
Merz
Merge
VV imple
m
entations of ComputeGlobalsElemen
t
commit
|
commitdiff
|
tree
2020-02-03
A
r
t
em Zhm
u
rov
Enable GPU update f
o
r support
e
d cas
e
s of FEP
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Use MDLo
g
g
e
r in grompp
commit
|
commitdiff
|
tree
2020-01-31
S
z
ilárd Páll
Eliminate the
legacyFlags mani
p
ulation i
n
d
o_forc
e
()
commit
|
commitdiff
|
tree
2020-01-31
Christ
i
an
B
lau
Documen
t
a
tion f
i
x for local at
o
m set
da
t
a
commit
|
commitdiff
|
tree
2020-01-31
Pascal Mer
z
S
tatePropagatorData
:
Ma
k
e const box gett
e
rs
co
n
st
functio
n
s
commit
|
commitdiff
|
tree
2020-01-30
A
r
te
m
Zhmurov
C
leaning b
o
oleans in NBN
X
M
i
n
OpenCL build
commit
|
commitdiff
|
tree
2020-01-29
Szilárd Pál
l
Small improvement in OpenCL erro
r
ha
n
dling
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmurov
S
p
lit
a
n
d move the ch
e
c
k
DeviceBuffer(
.
.
.
) func
t
ion
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem Zhmu
r
ov
Remove t
h
e
r
est of
the d
e
vice coordin
a
tes managem
e
n
t
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
P
aul
B
auer
Merge branch ori
g
in/
r
e
l
eas
e
-2020 in
t
o master
commit
|
commitdiff
|
tree
2020-01-27
Mark Abraham
Update
s
ome nb
n
xm kernel
constants to constexpr
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8
f
or
pyth
o
n file reading
commit
|
commitdiff
|
tree
2020-01-23
Berk Hess
Fix
D
D ra
n
k
c
ount prime
check
commit
|
commitdiff
|
tree
2020-01-23
Artem Zhmurov
Fix a couple of commas in
c
ool quote
s
commit
|
commitdiff
|
tree
2020-01-23
Gaurav Garg
Fix
P
ME checks
in GPU
u
pda
t
e
a
ssignment decision
commit
|
commitdiff
|
tree
2020-01-21
P
aul Bau
e
r
Fix do
c
umentation error
w
i
th doxygen >1
.
8
.
1
6
commit
|
commitdiff
|
tree
2020-01-20
Berk
He
s
s
Use Arr
a
yRef(
W
ithP
a
dding)
in
c
onstraint code
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actu
a
l
l
y fix Git
l
ab doc
b
u
ild
commit
|
commitdiff
|
tree
2020-01-16
Mar
k
Ab
r
aham
Make nbnxm heade
r
s m
o
re self-cont
a
ined
commit
|
commitdiff
|
tree
2020-01-16
Szilá
r
d Páll
Fix P
M
E run mod
e
without
P
ME
commit
|
commitdiff
|
tree
2020-01-16
Pa
u
l Baue
r
Fix n
i
g
htly
buil
d
failure o
n
Gitlab
commit
|
commitdiff
|
tree
2020-01-15
Christoph
J
u
ng
h
ans
cmake
:
ins
t
a
ll pbc
.
h for
GM
X
_INSTALL_
L
EGACY_
A
P
I
commit
|
commitdiff
|
tree
2020-01-14
P
a
ul Bauer
Use utf-8
f
or
python file readi
n
g
commit
|
commitdiff
|
tree
2020-01-08
Roland Sc
h
ulz
Merge release-2019
into release-20
2
0
commit
|
commitdiff
|
tree
2020-01-07
P
aul Ba
u
er
Merge branc
h
origin/release-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Eri
k
Lindahl
Write TPR
b
o
dy as
o
paque XDR data in big-end
i
a
n
form
a
t
commit
|
commitdiff
|
tree
2020-01-07
P
a
ul Bauer
M
e
rge commit
d30f2
c
b
6
from release-
2
020 into master
commit
|
commitdiff
|
tree
2020-01-01
Paul
B
auer
P
repare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GR
O
M
A
C
S 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Revert
"
GROMACS 2020 release"
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix b
u
ild error with wrong name from c
a
ched cmake file
commit
|
commitdiff
|
tree
2019-12-29
Erik Lin
d
a
hl
Writ
e
TPR body
as opaque
XDR d
a
ta in big-endi
a
n for
m
at
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrgang
Resolve CMake
ambi
g
uities for
g
m
xap
i
Py
t
hon
p
ackage
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Change rel
e
n
g to
g
ive i
n
formation about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Ext
e
nd informa
t
i
on for GPU update
commit
|
commitdiff
|
tree
2019-12-28
Ma
r
k Abraham
Re
m
ov
e
G
MX
_
CY
C
LEC
O
UNT
E
RS
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Exc
l
ude
b
u
ild-
s
y
stem fil
e
s from
CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Deprecate support for Armv7
commit
|
commitdiff
|
tree
2019-12-27
Ar
t
em Z
h
mu
r
ov
A
d
d a note to the
lo
g
file when -update gpu was set
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
A
dd copyright che
c
k and improve cache usage
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
M
erge origin
/
release-2019 into release-
2
0
2
0
commit
|
commitdiff
|
tree
2019-12-27
Artem Zhmu
r
o
v
Clean bad
a
uto-format in decidegpuusage dox
y
gen comments
commit
|
commitdiff
|
tree
2019-12-23
Paul B
a
uer
Add
files for Gitlab CI
commit
|
commitdiff
|
tree
next