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Fix more clang warnings
2020-04-14
M
a
rk
A
brah
a
m
F
i
x m
o
re clang warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Ir
r
gang
Fix
invalid g
i
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
P
aul Bauer
Fi
x
clang-ti
d
y s
c
r
ipt a
n
d code
i
s
s
ue
commit
|
commitdiff
|
tree
2020-04-12
Sz
i
lárd Páll
Fix clang 10 -Wimplici
t
-int-fl
o
at-convers
i
on
w
arnings
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Finish re
m
oving
ENCAD shi
f
ts and tabl
e
g
eneration
commit
|
commitdiff
|
tree
2020-04-12
M
ark Abraham
Update to
clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christ
o
ph Jun
g
han
s
cmake: fix exp
o
rted target
commit
|
commitdiff
|
tree
2020-04-06
P
a
ul Bauer
A
dd AMD im
a
ge build, v
2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Modernize so
m
e Python subprocess c
a
lls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrgang
Update scr
i
pts fo
r
all of the request
e
d pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgan
g
Co
m
partmentalize hpc
c
m build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
Be fr
i
e
ndlier w
.
r
.
t
.
li
n
kchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
Fix release b
u
ilds on G
i
t
l
ab w
i
th reg
r
e
ssi
o
ntests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
No
r
malize some
m
ore job nam
e
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgan
g
S
implify archiv
e
.
g
i
tlab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
R
em
o
v
e
re
d
undant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix duplicate vari
a
bles parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Add required In
f
ras
t
ruct
u
re for Gitlab
mer
g
es
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrg
a
ng
Normalize namin
g
f
or gromacs build/test
i
n
g j
o
bs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c I
r
rgang
Remov
e
som
e
unnece
s
sary ind
i
r
e
c
tion in j
o
b defi
n
itions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
Cons
o
l
idate
.
us
e
-clangX CI jo
b
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Conso
l
idate
.
use-gccX
C
I job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Adopt CI
jo
b
naming
guidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrg
a
ng
Nor
m
al
i
z
e
GitL
a
b-
C
I *cache* par
a
meter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Merge environment s
u
pp
o
rt into global
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
M
o
ve
.
build-
t
emp
l
ate
.
y
m
l definitions closer
to
point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
r
gang
M
e
rge
*
-test-t
e
mplat
e
.
yml
i
n
to te
s
ting-
m
at
r
ix
.
gi
t
lab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
Merge
.
test-runner-template
.
yml
into testing-mat
r
ix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
test-script-template
.
yml
into
t
esting
-
matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge
.
regressiontest-template
.
yml i
n
to archiv
e
c
o
nfig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
n
g
Conso
l
ida
t
e documentation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reor
g
anize release t
e
mplates
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c
Irrga
n
g
A
d
d document for c
o
nta
i
n
e
rizatio
n
infr
a
s
t
ructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrga
n
g
A
lphabetize list
f
or rea
d
abilit
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Reformat
a
rguments for
r
eadabilit
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrg
a
ng
Build
M
PI
i
n
Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Ar
t
em
Zhmurov
Use Dev
i
ceStre
a
m ini
t
(
.
.
.
) fu
n
ction to c
r
eate stream
s
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Mak
e
DeviceS
t
ream in
t
o a class
commit
|
commitdiff
|
tree
2020-03-13
Berk
H
ess
A
d
d
tests for
Ewald surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Irrgang
Free
u
p
Docker image tag namespace
.
commit
|
commitdiff
|
tree
2020-03-06
Ma
r
k Abraham
Sim
p
lify compiling G
P
U co
d
e
for tests
commit
|
commitdiff
|
tree
2020-03-04
P
a
u
l Bauer
Merge "Merg
e
br
a
nch release-2020 into master
"
commit
|
commitdiff
|
tree
2020-03-04
Ch
r
ist
i
an Bl
a
u
Save excluded non-bonded interactions
i
n
.
tpr file
commit
|
commitdiff
|
tree
2020-03-04
C
h
risti
a
n Blau
A
d
d
c
lass
h
elper ma
c
ro
t
o forbid copy, mo
v
e an
d
any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul
Bauer
Me
r
ge b
r
anch r
e
lease-2
0
2
0
into
m
a
s
ter
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
P
r
ep
a
re for
2
0
2
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
Bauer
Version 2
0
20
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan
G
ray
A
l
low PME coordinate send
b
ef
o
re H2D
coordina
t
e tr
a
ns
f
er
commit
|
commitdiff
|
tree
2020-03-03
M
a
gnus Lundborg
Sto
r
e dHdL for
a
ll neighbor la
m
bdas
commit
|
commitdiff
|
tree
2020-03-02
Berk He
s
s
Fi
x
grompp unbou
n
d
a
tom check
commit
|
commitdiff
|
tree
2020-03-02
B
e
rk
H
es
s
Fix
n
rdf with p
a
rtial COMM removal
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "R
e
move froz
e
n
atoms from VCM g
r
oups"
commit
|
commitdiff
|
tree
2020-02-28
Paul Baue
r
Merge
branch
r
el
e
ase-2019 into release
-
2020
commit
|
commitdiff
|
tree
2020-02-28
P
a
u
l
Ba
u
e
r
D
efine
a
ll CP
U
NB ke
r
nels
commit
|
commitdiff
|
tree
2020-02-28
J
o
n
athan Vincent
Moves
c
all t
o
choos
e
best performaing kernels to pm
e
_gpu_rei
.
.
.
commit
|
commitdiff
|
tree
2020-02-28
Pa
u
l Bauer
Ve
r
sion 2
0
1
9
.
6
commit
|
commitdiff
|
tree
2020-02-27
Pas
c
a
l
M
e
rz
U
s
e legacy code path for
t
_graph (modul
a
r
si
m
ulator)
commit
|
commitdiff
|
tree
2020-02-25
Szil
á
rd P
á
ll
Impro
v
e GPU update task
s
assignment consi
s
tenc
y
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avoid integer
o
verflow
i
n dispers
i
o
n
correcti
o
n
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert "Expose vs
i
te counting"
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrga
n
g
M
ake gmxapi
.
version
.
h
a
s_feature w
a
rni
n
g more useful
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Use subprocess
.
r
u
n in
s
te
a
d of s
u
bproces
s
.
c
h
eck
commit
|
commitdiff
|
tree
2020-02-24
M
.
E
ric Ir
r
gang
Improve g
m
xapi
.
oper
a
tion error ha
n
d
l
ing
.
commit
|
commitdiff
|
tree
2020-02-24
Pascal M
e
rz
U
s
e ArrayRef in compute_glob
a
ls
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Ir
r
gang
S
i
mpli
f
y
GitLab CI Dockerfile
s
.
commit
|
commitdiff
|
tree
2020-02-21
Art
e
m Zhmurov
Ref
a
ctor and enab
l
e RVec
t
o
float c
o
nversion test
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Páll
Avoi
d
dev fl
a
gs i
n
triggering gpuupda
t
e
ni
g
htly matrix
commit
|
commitdiff
|
tree
2020-02-10
Szilárd Pál
l
Avoid (re)
i
nit
i
alizing GPU
u
pdate
w
i
th
o
ut
D
D
commit
|
commitdiff
|
tree
2020-02-06
Artem Z
h
murov
U
se RVe
c
instead
of float for x,
v
and f device buff
e
rs
commit
|
commitdiff
|
tree
2020-02-06
S
zilárd Páll
Rem
o
ve mu
_
tot from compute_globals()
commit
|
commitdiff
|
tree
2020-02-05
Paul Bauer
Use more MDLog
g
er in
p
rep
r
ocessing
commit
|
commitdiff
|
tree
2020-02-05
Berk Hess
A
ctually fix PME
f
or
c
es
w
it
h
FE without perturbed q/LJ
commit
|
commitdiff
|
tree
2020-02-05
P
a
scal Merz
Minor improvements to vcm
.
cpp
commit
|
commitdiff
|
tree
2020-02-05
Pascal
M
e
r
z
Merge VV
implementations of ComputeGlob
a
l
s
E
lement
commit
|
commitdiff
|
tree
2020-02-03
Artem Zhmur
o
v
Enable GPU upd
a
te for
supported cas
e
s of F
E
P
commit
|
commitdiff
|
tree
2020-01-31
Paul Ba
u
er
Use MDLogger in gro
m
p
p
commit
|
commitdiff
|
tree
2020-01-31
Szi
l
árd
P
ál
l
E
liminate
t
h
e legacyFla
g
s
manipul
a
tio
n
in do_fo
r
ce()
commit
|
commitdiff
|
tree
2020-01-31
Chris
t
ian
Blau
Docu
m
e
n
ta
t
ion fix
for local atom
set data
commit
|
commitdiff
|
tree
2020-01-31
Pas
c
al
Merz
St
a
teProp
a
gatorData: Make const box getters const
f
unction
s
commit
|
commitdiff
|
tree
2020-01-30
A
rt
e
m Z
h
murov
C
leaning booleans
i
n NBNXM in OpenCL bu
i
ld
commit
|
commitdiff
|
tree
2020-01-29
Szilárd
P
áll
Sma
l
l improv
e
ment
in OpenCL error hand
l
ing
commit
|
commitdiff
|
tree
2020-01-29
Artem Z
h
murov
Split and move the checkDeviceBuffer(
.
.
.
) function
.
.
.
commit
|
commitdiff
|
tree
2020-01-29
Artem
Zhmurov
Remove
t
he res
t
of t
h
e
d
evice coordinate
s
mana
g
ement
.
.
.
commit
|
commitdiff
|
tree
2020-01-28
Paul Bauer
M
erge branch ori
g
in/
r
elease-2020 into master
commit
|
commitdiff
|
tree
2020-01-27
Mark
A
b
r
a
ham
Update some
n
b
nxm kerne
l
constants to constexpr
commit
|
commitdiff
|
tree
2020-01-24
P
aul Bauer
Use utf-8 for pyth
o
n file
r
eading
commit
|
commitdiff
|
tree
2020-01-23
B
e
rk Hess
Fix
DD
r
ank
count prime
che
c
k
commit
|
commitdiff
|
tree
2020-01-23
Art
e
m Zhm
u
rov
Fi
x
a couple
o
f commas
in cool quotes
commit
|
commitdiff
|
tree
2020-01-23
Gaurav Garg
F
ix PME checks in GPU updat
e
assignment decisi
o
n
commit
|
commitdiff
|
tree
2020-01-21
P
a
ul
Bauer
F
ix documentation error with doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-20
Ber
k
He
s
s
Use Ar
r
ayRef(WithPaddin
g
)
in co
n
strai
n
t c
o
de
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
A
c
tually fix Gitlab doc build
commit
|
commitdiff
|
tree
2020-01-16
Mark
Abraham
Make n
b
nxm head
e
rs more
s
e
lf-con
t
ai
n
ed
commit
|
commitdiff
|
tree
2020-01-16
Szilárd P
á
ll
Fix PME
r
u
n mode w
i
t
h
out PME
commit
|
commitdiff
|
tree
2020-01-16
P
au
l
Bauer
F
ix nightly build failure
on Gitlab
commit
|
commitdiff
|
tree
2020-01-15
Christoph Jun
g
h
ans
cmake: in
s
ta
l
l pbc
.
h for
G
MX
_
INSTALL_LEG
A
C
Y
_
API
commit
|
commitdiff
|
tree
2020-01-14
Paul B
a
uer
Use
ut
f
-8 f
o
r pytho
n
f
i
le readi
n
g
commit
|
commitdiff
|
tree
2020-01-08
R
o
land Schulz
Merge
r
elease-2019 i
n
to re
l
ease-2020
commit
|
commitdiff
|
tree
2020-01-07
Paul Ba
u
er
Merge
branch origin/release-2020 into m
a
ster
commit
|
commitdiff
|
tree
2020-01-07
Erik Lindahl
W
r
ite TPR body as
o
paqu
e
XDR d
a
ta in big-endian format
commit
|
commitdiff
|
tree
next