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Use moltype directly for obtaining residueAtomRanges
2020-06-05
Paul
B
auer
Use moltype directly for obtaining res
i
dueAtomRanges
commit
|
commitdiff
|
tree
2020-06-04
Paul Ba
u
e
r
Add abil
i
t
y
t
o chose
r
egressi
o
ntest commit and
b
ranch
commit
|
commitdiff
|
tree
2020-06-04
Artem Zhmurov
C
o
ol quote
commit
|
commitdiff
|
tree
2020-06-03
Erik Lind
a
hl
Remove
're
g
is
t
e
r
' storage c
l
a
s
s
in
c
lFFT
commit
|
commitdiff
|
tree
2020-06-03
Gilles
G
ou
a
illardet
nonbonded-
b
enchm
a
r
k: ru
n
combru
l
e=none when the
-
all
.
.
.
commit
|
commitdiff
|
tree
2020-06-02
Paul Baue
r
Add function to get residue start and end
commit
|
commitdiff
|
tree
2020-06-01
Mark Abraham
F
ix atomics con
f
igure tes
t
commit
|
commitdiff
|
tree
2020-05-29
Mark Abraha
m
Ma
k
e Cygwin bu
i
ld work
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric I
r
rgan
g
R
e
move unused
(
and broken) ima
g
e from Docker ima
g
e
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
Artem Zh
m
urov
R
emove t
h
e depe
n
dence o
n
Constraint
s
object on
t
_
mdatoms
commit
|
commitdiff
|
tree
2020-05-25
Paul Bauer
F
ix clang-ti
d
y warnings
commit
|
commitdiff
|
tree
2020-05-23
P
aul
Bauer
Moderniz
e
co
n
vert-
t
p
r
commit
|
commitdiff
|
tree
2020-05-23
Paul Bauer
Add tests for tool help outp
u
t writing
commit
|
commitdiff
|
tree
2020-05-15
Artem Z
h
muro
v
U
nify C
U
DA an
d
OpenCL lookup-table
c
reation
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irrgang
Reduce con
s
ole log output from sample_restraint
t
e
s
ts
.
commit
|
commitdiff
|
tree
2020-05-14
B
e
rk He
s
s
Extract post
P
rocessF
o
rceWithShiftForc
e
s
(
)
commit
|
commitdiff
|
tree
2020-05-14
Pa
u
l Bauer
Avoid CI error
s
fr
o
m
overloading resources
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
E
x
tra
c
t help
e
r force b
u
ffer
s
to a sep
a
rate class
commit
|
commitdiff
|
tree
2020-05-12
Berk Hess
Refactor virtual site interface
commit
|
commitdiff
|
tree
2020-05-12
Paul Bauer
F
i
x archive build
commit
|
commitdiff
|
tree
2020-05-06
Pa
u
l Ba
u
er
Merge branc
h
'origin
/
re
l
ease-2
0
20' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
Paul
Bauer
Fix
copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
Pau
l
Bauer
Use te
s
t con
v
ersion script
from source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix incorrect header and l
i
nter scripts
commit
|
commitdiff
|
tree
2020-05-04
Pascal Merz
C
a
tch err
o
rs in v-resca
l
e and Parr
i
nel
l
o-Rahman
c
heckpointing
commit
|
commitdiff
|
tree
2020-05-01
P
au
l
Bauer
Prepar
e
for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
G
R
OMACS ve
r
s
i
on
2
020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul B
a
uer
Print base co
m
mit for source linters
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Baue
r
Fix inc
o
rrect header and linter scrip
t
s
commit
|
commitdiff
|
tree
2020-04-30
M
a
rk Abraham
Re
m
ove bu
n
d
l
ed FindCUDA
.
cma
k
e
commit
|
commitdiff
|
tree
2020-04-30
Pau
l
Bauer
Disallow
c
ombinati
o
n of gcc > 9 and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-30
M
ark Abraham
F
i
x compiler
flag rep
o
rting
commit
|
commitdiff
|
tree
2020-04-29
M
a
rk
A
braham
U
p
d
a
te cmake vers
i
on for do
c
s con
t
ainer
commit
|
commitdiff
|
tree
2020-04-29
P
a
ul Bauer
Pri
n
t base commit for source
l
i
nt
e
rs
commit
|
commitdiff
|
tree
2020-04-29
Paul
B
auer
Use test conversion script from source
commit
|
commitdiff
|
tree
2020-04-29
Mark Abraham
Baseline
c
omm
i
t
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Bauer
Build python package for docum
e
ntation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix warning fo
r
re
t
u
rn type
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Bauer
Fix bug i
n
sour
c
e
verification
on W
i
ndows
commit
|
commitdiff
|
tree
2020-04-25
Pau
l
Ba
u
er
Use branch point also for format a
n
d copy
r
ight check
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric I
r
rgan
g
Note CUDA builds in
j
ob names
.
commit
|
commitdiff
|
tree
2020-04-23
Pa
u
l Bauer
Make cl
a
ng-tidy script more ro
b
ust
commit
|
commitdiff
|
tree
2020-04-23
Paul Bau
e
r
Fix paralle
l
tes
t
ing
commit
|
commitdiff
|
tree
2020-04-23
Mark
Abraham
Fix warnings f
o
r no-mpi
build
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy
o
f
C
I
from m
a
ster to 2020
commit
|
commitdiff
|
tree
2020-04-17
Christian Blau
p
r
opos
e
d
fix
f
or redmine bug #3403
commit
|
commitdiff
|
tree
2020-04-17
Paul Bauer
F
i
x check source not p
a
r
sing erro
r
s
and wa
r
nings correctly
commit
|
commitdiff
|
tree
2020-04-16
Mark
A
braham
Int
r
oduce GMX_USE_SIMD_
K
ERNELS cmake opt
i
o
n
commit
|
commitdiff
|
tree
2020-04-16
P
aul Bauer
U
se
GPU resources for build types aga
i
n
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eri
c
I
r
rgang
Chan
g
e
d
efaul
t
CMake ver
s
ion to 3
.
13
.
0 for CI i
m
age
s
.
commit
|
commitdiff
|
tree
2020-04-14
M
ark
A
braham
Fix
m
ore clang w
a
rnings
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric
I
r
r
gang
Fix invali
d
gitl
a
b
-c
i
.
y
ml
commit
|
commitdiff
|
tree
2020-04-13
Paul Bauer
Fix
c
l
a
ng-t
i
d
y
script and co
d
e
iss
u
e
commit
|
commitdiff
|
tree
2020-04-12
Szilárd
P
áll
F
i
x
c
lang
10 -Wimplicit-int-float-conversion
w
ar
n
ings
commit
|
commitdiff
|
tree
2020-04-12
Ma
r
k Abraha
m
Finish removi
n
g
E
NCAD sh
i
fts
a
nd t
a
ble generation
commit
|
commitdiff
|
tree
2020-04-12
M
a
rk
Abraham
Update to clang
-
tidy-9
commit
|
commitdiff
|
tree
2020-04-10
Christ
o
ph Junghans
c
make: fix exported target
commit
|
commitdiff
|
tree
2020-04-06
Paul Bauer
Add
AMD image build, v
2
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eric
I
rr
g
ang
Moderni
z
e some
P
ython
subp
r
ocess ca
l
ls
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
E
ri
c
Irrgang
Update s
c
ripts for a
l
l
o
f
the requested pre-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
C
ompa
r
tmen
t
ali
z
e hpccm build
stage
s
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgan
g
Be f
r
ien
d
lier w
.
r
.
t
.
l
i
nkc
h
ecker
.
commit
|
commitdiff
|
tree
2020-03-23
Paul
B
a
uer
Fix relea
s
e builds
o
n Gi
t
lab
w
i
t
h regr
e
ssion
t
ests
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Normaliz
e
some mor
e
job
n
ames
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Simplify archive
.
git
l
ab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c
I
r
rgang
Rem
o
ve re
d
und
a
nt jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Fix duplicate
v
ariables para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
Add required Inf
r
astruc
t
u
r
e for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Normalize naming for gromacs build/testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
R
emove some unne
c
ess
a
r
y
indirection in job de
f
initions
.
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
.
E
r
ic
Irrgang
Consolidate
.
use-gc
c
X C
I
job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
Paul B
a
uer
F
i
x
rele
a
se
b
u
i
lds on Gitlab with
r
egre
s
siontests
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Ado
p
t CI job na
m
i
n
g guideli
n
es
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Nor
m
a
l
ize GitLab-CI *cache* para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrgang
Merge environ
m
e
n
t supp
o
r
t
i
nto gl
o
bal
.
gitlab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Mov
e
.
build
-
template
.
yml de
f
initions c
l
o
s
er
t
o point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Merge
*
-test-template
.
yml into t
e
st
i
ng-matrix
.
gitla
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
i
c
I
rrg
a
ng
Merge
.
tes
t
-runner-template
.
yml in
t
o tes
t
ing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
M
e
rge
.
test-scr
i
pt-templ
a
te
.
yml into
testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Me
r
ge
.
re
g
ressio
n
test-templat
e
.
yml into arc
h
ive c
o
nfig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric
I
r
r
g
ang
Consolidate do
c
umentation
t
e
m
p
lates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
R
e
organize
r
e
lease temp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-22
Paul Bauer
A
d
d Documenta
t
i
o
n bui
l
d to
script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
Add
scrip
t
to g
e
n
erate CI D
o
cker files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add required Infras
t
ruc
t
ure for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix image m
i
xup for G
I
tl
a
b doc builds
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgan
g
Add docum
e
n
t for containeri
z
ation infrastr
u
cture
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
E
r
ic Irrg
a
n
g
Alph
a
betize
l
ist
f
or
r
ea
d
abil
i
ty
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irr
g
ang
Reformat arguments f
o
r read
a
bi
l
i
t
y
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Build
MPI in Dock
e
r
file
.
commit
|
commitdiff
|
tree
2020-03-13
A
r
t
em
Zhmurov
Use De
v
iceStream
ini
t
(
.
.
.
) function to c
r
eate
str
e
ams
commit
|
commitdiff
|
tree
2020-03-13
Artem Zhmurov
Make DeviceStream int
o
a
c
lass
commit
|
commitdiff
|
tree
2020-03-13
B
erk Hess
Add test
s
for Ewald surface terms
commit
|
commitdiff
|
tree
2020-03-09
M
.
E
ric I
r
rgang
Free
u
p
D
ocker
image tag namespac
e
.
commit
|
commitdiff
|
tree
2020-03-06
Mark A
b
ra
h
am
Simpli
f
y compiling GPU co
d
e
f
o
r tests
commit
|
commitdiff
|
tree
2020-03-04
Pau
l
Ba
u
er
Me
r
ge
"Merg
e
branch
relea
s
e-2020 into master"
commit
|
commitdiff
|
tree
2020-03-04
C
h
ristian Blau
S
ave
exclu
d
ed non-bonded interacti
o
n
s
in
.
t
p
r
f
i
le
commit
|
commitdiff
|
tree
2020-03-04
Christian
B
lau
Add
classhel
p
er macro to fo
r
bid
c
opy, mov
e
and
an
y
.
.
.
commit
|
commitdiff
|
tree
2020-03-04
Paul
Bauer
Merge branch rele
a
s
e
-202
0
into master
commit
|
commitdiff
|
tree
next