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Remove unused (and broken) image from Docker image build script.
2020-05-28
M
.
Eri
c
Irrg
a
ng
Remo
v
e
u
n
used
(
a
n
d broken) image
fro
m
D
o
ck
e
r
image
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Arte
m
Z
hmurov
Remove the
d
epen
d
ence
o
n Constraints ob
j
ec
t
on t_mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul
B
auer
Fix clang-tidy w
a
r
nings
commit
|
commitdiff
|
tree
2020-05-23
Paul Ba
u
er
Modernize convert-tpr
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
A
d
d test
s
for
tool help output writi
n
g
commit
|
commitdiff
|
tree
2020-05-15
Ar
t
e
m
Zhmurov
Unify CUDA and Ope
n
CL lookup-tabl
e
crea
t
ion
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Reduce console log output
f
rom sample_re
s
t
r
aint
t
ests
.
commit
|
commitdiff
|
tree
2020-05-14
Berk Hess
Extract postProcessFor
c
eWithShiftForce
s
()
commit
|
commitdiff
|
tree
2020-05-14
Paul Bauer
Avoid CI e
r
r
ors from over
l
oading resour
c
e
s
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Extr
a
ct
h
elper
force buff
e
rs t
o
a
sepa
r
ate class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hes
s
Re
f
acto
r
virtua
l
s
i
te interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix arc
h
ive b
u
ild
commit
|
commitdiff
|
tree
2020-05-06
Paul Baue
r
Me
r
ge branch 'origin/release-2020
'
into master
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
Fi
x
c
o
p
yright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Us
e
t
e
st conversion sc
r
ipt from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fi
x
incorrect
header and lint
e
r sc
r
ipt
s
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
Catch e
r
rors in
v
-r
e
scale and Parrinello-Rahman ch
e
ckpo
i
nting
commit
|
commitdiff
|
tree
2020-05-01
Paul Bauer
Pr
e
p
are fo
r
2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Ba
u
er
GROMACS
v
e
r
sion 202
0
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
P
ri
n
t
base commit for
source lint
e
rs
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
auer
Fix incorre
c
t he
a
der and linter
s
cripts
commit
|
commitdiff
|
tree
2020-04-30
M
ark
Abraham
R
emove bundled
F
indCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
uer
D
isallo
w
combinatio
n
of gcc
>
9 and I
B
M
_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abraham
F
ix
c
ompil
e
r flag reportin
g
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Up
d
ate cmak
e
v
ersi
o
n
fo
r
docs co
n
tai
n
er
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
a
uer
Print base commit
f
or
s
ource linters
commit
|
commitdiff
|
tree
2020-04-29
Pau
l
B
auer
Use t
e
st conversion s
c
ript from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Baselin
e
commit
commit
|
commitdiff
|
tree
2020-04-27
Paul B
a
uer
Build python package for
d
ocumentation builds
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Bauer
Fix war
n
ing for
r
eturn ty
p
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
i
x
b
u
g i
n
s
ource v
e
rification on
W
i
ndow
s
commit
|
commitdiff
|
tree
2020-04-25
Paul
B
auer
Use branch point al
s
o f
o
r format and copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUDA bui
l
ds in job
n
ames
.
commit
|
commitdiff
|
tree
2020-04-23
P
aul B
a
uer
Make clang-ti
d
y script more robust
commit
|
commitdiff
|
tree
2020-04-23
Pau
l
Bauer
Fix
p
arallel testin
g
commit
|
commitdiff
|
tree
2020-04-23
Mark Abraham
Fix
w
arnings for no-
m
p
i build
commit
|
commitdiff
|
tree
2020-04-22
Paul
B
a
uer
Copy o
f
CI fr
o
m master to
2020
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
proposed fix for
r
e
d
mine bug
#3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Baue
r
Fi
x
c
heck source not
p
arsin
g
e
rrors and warnin
g
s c
o
rr
e
c
t
ly
commit
|
commitdiff
|
tree
2020-04-16
Mark Abra
h
a
m
I
ntroduce GMX_
U
SE_SI
M
D_KERNEL
S
cmake op
t
ion
commit
|
commitdiff
|
tree
2020-04-16
Paul
Ba
u
er
Use GPU resou
r
ces for b
u
ild typ
e
s a
g
ain
commit
|
commitdiff
|
tree
2020-04-15
M
.
Er
i
c Irrgan
g
Change default CMake version
to 3
.
13
.
0 for CI ima
g
es
.
commit
|
commitdiff
|
tree
2020-04-14
Mark
Abraham
Fix more clang warnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Fix invalid g
i
t
lab-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
F
i
x
clang-tidy sc
r
ipt and code
i
ssue
commit
|
commitdiff
|
tree
2020-04-12
S
z
i
l
árd
P
áll
F
ix clang
1
0 -Wim
p
licit-int
-
float-co
n
vers
i
on
warnings
commit
|
commitdiff
|
tree
2020-04-12
Mark
Abraham
F
i
nish removing ENCAD shifts a
n
d table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abrah
a
m
U
p
date
to clang-
t
idy-9
commit
|
commitdiff
|
tree
2020-04-10
C
h
ris
t
oph Jun
g
hans
cma
k
e
:
fix exported target
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
Add AMD image build, v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric I
r
rgang
Mo
d
ernize some Python
s
ubproce
s
s calls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrga
n
g
U
p
dat
e
scripts for all of the re
q
u
ested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Er
i
c
Irrgang
Compartmenta
l
ize hpccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric
Irrgang
Be friend
l
ier w
.
r
.
t
.
linkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul B
a
uer
Fix relea
s
e
b
u
ilds on Gitlab with r
e
gr
e
ssionte
s
t
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Normalize some
mor
e
jo
b
n
ame
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Irrg
a
ng
Simplify arc
h
ive
.
git
l
ab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c
Irrgang
Re
m
ov
e
redundant
j
o
bs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix dup
l
icat
e
variables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Add required Infrast
r
ucture for Gitlab mer
g
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
I
rrgang
Normal
i
z
e
n
ami
n
g fo
r
gromacs build/testing j
o
bs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irrgan
g
R
emove
some unne
c
es
s
ary indire
c
ti
o
n in job
d
efin
i
t
ions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Consolidate
.
use-clangX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Ir
r
gang
C
onsolidate
.
us
e
-gccX CI job mix
-
i
n
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
Fix release builds on Gitlab with regressiont
e
sts
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c
Irrgang
Adopt C
I
job nam
i
ng g
u
idelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Normalize
GitLa
b
-
CI *c
a
che* para
m
e
ter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
environment suppor
t
into
globa
l
.
g
itlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
M
ove
.
build-te
m
p
l
ate
.
yml definition
s
closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
e
rge *-test-template
.
y
ml int
o
tes
t
ing-matrix
.
gitl
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Ir
r
gang
Merge
.
te
s
t-runne
r
-template
.
yml in
t
o
testing-ma
t
ri
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge
.
t
est-script-template
.
ym
l
i
nto
testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c
Irrgang
Merg
e
.
reg
r
es
s
iontest-template
.
ym
l
into a
r
chive
config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrg
a
ng
Con
s
olidat
e
d
o
cu
m
entation templates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrga
n
g
Reorg
a
nize releas
e
templates
.
commit
|
commitdiff
|
tree
2020-03-22
P
aul Bauer
Add Documentation b
u
ild to scr
i
pt
commit
|
commitdiff
|
tree
2020-03-20
Paul
B
auer
Add script to genera
t
e CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
P
aul Bauer
Add requ
i
red Infrastructu
r
e
f
or G
i
tlab merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Baue
r
F
i
x
image mixup for
G
Itlab doc build
s
commit
|
commitdiff
|
tree
2020-03-16
M
.
Er
i
c
Irr
g
a
n
g
A
dd document fo
r
containerization infrastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eri
c
Irrgang
Al
p
habetize list for read
a
bili
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ri
c
Irrgang
R
e
fo
r
m
at arguments for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
B
u
il
d
MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
A
r
tem Zhmurov
U
se Dev
i
ceStream init(
.
.
.
) func
t
ion
to c
r
e
a
te streams
commit
|
commitdiff
|
tree
2020-03-13
A
rte
m
Zhmurov
Make DeviceStream into a class
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
A
d
d
tests for Ewald surf
a
ce terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrg
a
ng
Free u
p
Do
c
k
er im
a
ge tag
n
amespa
c
e
.
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
S
implify compi
l
ing
G
PU code for
t
e
sts
commit
|
commitdiff
|
tree
2020-03-04
P
au
l
Bauer
Me
r
ge "Merge branch rel
e
ase-2020 i
n
to master"
commit
|
commitdiff
|
tree
2020-03-04
Christian Bla
u
Save e
x
cluded non-bo
n
ded interacti
o
n
s in
.
tpr fi
l
e
commit
|
commitdiff
|
tree
2020-03-04
Christian Bl
a
u
Add classhelpe
r
macro to for
b
i
d
copy, move a
n
d any
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Merge branc
h
r
elease-20
2
0 into master
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Pr
e
pare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Ba
u
er
Version 20
2
0
.
1
commit
|
commitdiff
|
tree
2020-03-03
Alan Gray
Allow PME coordinate send before H
2
D
c
o
ordinate transfer
commit
|
commitdiff
|
tree
2020-03-03
M
agn
u
s L
u
nd
b
org
Store
dHdL for al
l
neighbor la
m
bdas
commit
|
commitdiff
|
tree
2020-03-02
Ber
k
Hes
s
Fix
gro
m
pp unbound atom check
commit
|
commitdiff
|
tree
2020-03-02
Berk H
e
ss
Fix nrdf with par
t
ial
COMM r
e
moval
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
Revert "R
e
m
o
v
e
fr
o
zen atoms from VC
M
grou
p
s"
commit
|
commitdiff
|
tree
2020-02-28
Pau
l
Bauer
Merge branch r
e
leas
e
-2019 in
t
o release-2020
commit
|
commitdiff
|
tree
next