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Compartmentalize job rules.
2020-06-09
M
.
Eric
I
r
rg
a
ng
Com
p
artmenta
l
ize jo
b
rules
.
commit
|
commitdiff
|
tree
2020-06-09
Artem Zhm
u
rov
Make SD
stuff private
f
or update
.
cpp
commit
|
commitdiff
|
tree
2020-06-09
Ar
t
em
Z
h
m
urov
Make SD st
u
ff
p
rivate for update
.
cpp
commit
|
commitdiff
|
tree
2020-06-05
B
e
rk H
e
ss
Remov
e
COM
from SE
T
TLE
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Use m
o
ltype d
i
rectly
for
o
bta
i
nin
g
re
s
idue
A
t
o
mRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul Bauer
Add ab
i
lity
to cho
s
e
regressiontest c
o
mmit and branch
commit
|
commitdiff
|
tree
2020-06-04
Artem
Z
hmurov
Cool quote
commit
|
commitdiff
|
tree
2020-06-03
E
r
i
k
Lindahl
R
emove
'register' st
o
rage clas
s
in
clFF
T
commit
|
commitdiff
|
tree
2020-06-03
G
illes Gouail
l
ardet
nonbo
n
d
e
d-benchmark
:
run combrule
=
none when the -all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul
Bauer
Add func
t
i
o
n to get res
i
due start
a
nd en
d
commit
|
commitdiff
|
tree
2020-06-01
Ma
r
k
A
braham
Fix a
t
omi
c
s configure test
commit
|
commitdiff
|
tree
2020-05-29
Mark Abr
a
ham
Mak
e
C
y
gwin bu
i
ld
w
o
r
k
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irr
g
ang
Remove unu
s
ed (and broken) image f
r
om Docker
i
mag
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zhmurov
Remove th
e
d
ep
e
nde
n
c
e on Constraints objec
t
o
n
t_m
d
atom
s
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
Fix clang-tidy
warnings
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Modernize
c
onv
e
rt
-
t
pr
commit
|
commitdiff
|
tree
2020-05-23
Paul
Bau
e
r
Add
t
e
sts
f
or t
o
ol
help output writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Zhmuro
v
U
n
ify CUDA and OpenCL
l
ookup-table creation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrg
a
ng
Reduce console log outp
u
t from sample_re
s
traint tests
.
commit
|
commitdiff
|
tree
2020-05-14
B
e
rk Hess
Extract p
o
stProcess
F
orc
e
WithS
h
iftForces()
commit
|
commitdiff
|
tree
2020-05-14
Paul B
a
u
er
Avoi
d
CI
e
rrors
fr
o
m overloa
d
ing resour
c
es
commit
|
commitdiff
|
tree
2020-05-12
Berk
Hess
Extract helper for
c
e buff
e
rs
to
a
separate class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refactor virtu
a
l site inter
f
a
c
e
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
Fix archive bu
i
ld
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge bra
n
ch 'origin/release-2020' int
o
master
commit
|
commitdiff
|
tree
2020-05-05
P
aul Bauer
Fix copyrig
h
t
commit
|
commitdiff
|
tree
2020-05-04
Pau
l
B
a
ue
r
Use
t
est conversion script
f
rom so
u
rce
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix i
n
correct header and linter scripts
commit
|
commitdiff
|
tree
2020-05-04
P
ascal Merz
Catch errors in
v
-rescale and Parrinello-Rahman ch
e
c
kpointing
commit
|
commitdiff
|
tree
2020-05-01
Paul Ba
u
e
r
Prep
a
re for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
P
a
u
l
B
auer
GROM
A
CS ve
r
s
ion 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
Print base commit
for
s
ource linte
r
s
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
F
i
x
incorr
e
ct h
e
ader and linte
r
scripts
commit
|
commitdiff
|
tree
2020-04-30
Ma
r
k Abraham
Re
m
ove bundle
d
FindCUDA
.
cmake
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
Dis
a
llow
c
ombination of gcc
> 9
and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
Mark Abra
h
am
Fix compil
e
r flag
reporting
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk Abraham
Up
d
ate cma
k
e v
e
rsion for doc
s
container
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
aue
r
Print ba
s
e com
m
it for
source
l
inters
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul
Baue
r
Use test conversion script from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abrah
a
m
Baseline
commit
commit
|
commitdiff
|
tree
2020-04-27
Paul
B
auer
Build python package for
documentation builds
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul
Bauer
Fix
warning for return ty
p
e
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Bauer
Fix bug in
s
o
urce verificati
o
n on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul B
a
uer
Use b
r
an
c
h point also for f
o
rmat and copyright check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Ir
r
g
ang
Not
e
CUDA builds in jo
b
names
.
commit
|
commitdiff
|
tree
2020-04-23
Paul
B
au
e
r
M
a
ke clang-tid
y
script more robust
commit
|
commitdiff
|
tree
2020-04-23
Paul B
a
uer
Fix paral
l
e
l
testing
commit
|
commitdiff
|
tree
2020-04-23
M
a
rk A
b
r
aham
Fix warni
n
gs for no-mpi bu
i
ld
commit
|
commitdiff
|
tree
2020-04-22
P
aul Bauer
C
o
py of CI fro
m
master
t
o 2020
commit
|
commitdiff
|
tree
2020-04-17
C
h
ri
s
t
ian Blau
proposed fix for redmine bug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bauer
Fix c
h
eck
source
not par
s
ing errors and warnings
correct
l
y
commit
|
commitdiff
|
tree
2020-04-16
Mark Abraham
Introduce GMX_U
S
E_SI
M
D
_
KE
R
NELS
cmake
o
ption
commit
|
commitdiff
|
tree
2020-04-16
Paul Bauer
Use GP
U
reso
u
rce
s
for
b
uild types again
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eri
c
Irrgang
Change de
f
ault CMake version to 3
.
13
.
0 for CI im
a
ge
s
.
commit
|
commitdiff
|
tree
2020-04-14
Mark Abraham
Fix more cl
a
ng warnin
g
s
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrga
n
g
Fix invalid gitlab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Fix c
l
ang-ti
d
y
s
cript and co
d
e issue
commit
|
commitdiff
|
tree
2020-04-12
Szilárd Páll
Fix clang 10 -Wimpl
i
c
i
t
-in
t
-fl
o
at
-
convers
i
on warnin
g
s
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
F
i
nish rem
o
ving ENCAD sh
i
f
t
s and table generation
commit
|
commitdiff
|
tree
2020-04-12
Mark Abraham
Upda
t
e
t
o c
l
ang-tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Chr
i
stoph Junghan
s
cmake:
fix e
x
ported target
commit
|
commitdiff
|
tree
2020-04-06
Paul Baue
r
A
dd AMD i
m
age build
,
v2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric Irrgang
Modernize so
m
e Python subprocess
call
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
r
ic
I
rrgang
U
pd
a
te
s
cript
s
for
a
l
l of the re
q
u
e
sted pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eri
c
Irr
g
ang
C
ompar
t
mentaliz
e
h
pccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eri
c
Irrgang
Be friendli
e
r w
.
r
.
t
.
l
i
nkchecker
.
commit
|
commitdiff
|
tree
2020-03-23
P
a
ul Bauer
Fix release builds on Gitlab with regressiontests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
N
o
rma
l
ize
some mor
e
job
n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Simplif
y
archive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove redundant job
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
F
ix
d
uplicate var
i
a
bles parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Ad
d
required Inf
r
a
s
tructure
f
o
r
Gitlab m
e
rges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Normalize
n
aming for gromacs bu
i
l
d/testi
n
g jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ri
c
Irrg
a
ng
Remove some unnecessa
r
y in
d
irect
i
on in job
d
efinitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Consol
i
date
.
use-clangX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgan
g
Consolidate
.
use-gccX CI job mi
x
-in
.
commit
|
commitdiff
|
tree
2020-03-22
P
a
ul Bauer
Fix releas
e
bui
l
ds on Gitl
a
b with
r
egressiontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrga
n
g
Adop
t
CI job nam
i
ng g
u
idelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c
Irr
g
ang
N
ormalize
G
itLab-CI *
c
ache* paramete
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrga
n
g
Merge en
v
i
ronment support into glo
b
al
.
gitla
b
-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Move
.
build-template
.
yml de
f
initions closer t
o
point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
e
rg
e
*-te
s
t-temp
l
ate
.
y
m
l
int
o
t
esting-mat
r
ix
.
gi
t
l
ab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Merge
.
te
s
t-runner-
t
emplate
.
yml into testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rgang
Merge
.
test-script-template
.
yml
i
nto testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
reg
r
essiontest-templ
a
te
.
ym
l
in
t
o a
r
chive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Conso
l
idate docu
m
entati
o
n tem
p
lates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Reorga
n
ize relea
s
e
t
e
mplates
.
commit
|
commitdiff
|
tree
2020-03-22
P
a
u
l
Bauer
Add Doc
u
mentation build to sc
r
ip
t
commit
|
commitdiff
|
tree
2020-03-20
Paul B
a
uer
Add s
c
ript to generate CI Dock
e
r
f
iles
commit
|
commitdiff
|
tree
2020-03-19
P
a
ul Bauer
A
dd
r
equire
d
Infrastructure for Gitlab
m
erg
e
s
commit
|
commitdiff
|
tree
2020-03-18
Pa
u
l Bauer
Fix image m
i
x
u
p for
G
I
t
lab doc
buil
d
s
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic Irrg
a
ng
Add document for
containerization
i
n
f
rastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic Irrgang
Alphabetize li
s
t for rea
d
ability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
ric Ir
r
gang
Reformat arguments for r
e
adability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Build MPI in Dockerfile
.
commit
|
commitdiff
|
tree
2020-03-13
Arte
m
Zh
m
urov
Use Dev
i
ceSt
r
eam ini
t
(
.
.
.
) f
u
nct
i
on to
create streams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Make D
e
viceStream into a class
commit
|
commitdiff
|
tree
2020-03-13
Berk Hess
Add tests for Ewa
l
d su
r
face terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
Irrga
n
g
Fr
e
e up
D
ocker image
t
ag n
a
mesp
a
ce
.
commit
|
commitdiff
|
tree
2020-03-06
Mark Abraham
Sim
p
li
f
y compil
i
ng GPU code for
tests
commit
|
commitdiff
|
tree
next