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Fix pre-submit build matrix and description
2019-07-11
Mark Abraham
Fix pre-submit
b
uild m
a
trix and descr
i
ption
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boy
d
U
se con
s
t views in matrix
determinant calculation
commit
|
commitdiff
|
tree
2019-07-11
Kevin B
o
yd
Add trace functi
o
n
ality to 3x3 ma
t
rices
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Get
r
id of clang-tidy warning in do_
m
d
/rerun/m
i
mic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Remove dependence of com
p
ute_globals on t_stat
e
commit
|
commitdiff
|
tree
2019-07-11
P
a
s
c
al Merz
Mak
e
relax_shell_flexcon independent
o
f t_state
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
C
l
e
an up
gmx solvate
commit
|
commitdiff
|
tree
2019-07-10
K
e
vin Boyd
Add implicit conversion of mdspan-co
n
t
a
i
n
i
ng
typ
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric I
r
rgang
gm
x
api Python package documentation layout
.
commit
|
commitdiff
|
tree
2019-07-09
P
a
u
l Bauer
Fix po
s
tsubmit
commit
|
commitdiff
|
tree
2019-07-08
Mark Abr
a
ha
m
Fi
x
hwloc
and
sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
M
a
rk Abraham
Test specific hwl
o
c
v
e
r
s
ions
commit
|
commitdiff
|
tree
2019-07-05
Ma
r
k Abraham
Improve tests of i
n
dex bl
o
ck co
n
struc
t
i
o
n
commit
|
commitdiff
|
tree
2019-07-04
Mark Abra
h
am
F
ix clang-tidy-
7
i
ssue
s
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspan basic elementwise
m
ath
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric Irrgang
U
p
d
ate
g
mxapi test fixt
u
res
.
commit
|
commitdiff
|
tree
2019-06-27
Szilárd Páll
Remove a
l
ready resolved p
o
st-
s
ubmit m
a
trix TODO
commit
|
commitdiff
|
tree
2019-06-24
Szilárd Páll
Only use A
V
X
5
12 in
o
w
n
-
FFTW if
GROMACS also uses it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
M
ake global topology const
a
nt
in traject
o
ry writing
commit
|
commitdiff
|
tree
2019-05-13
A
r
tem Zhmur
o
v
Clarify the Energy
O
utput
I
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provide be
t
ter help for us
i
ng libc++
commit
|
commitdiff
|
tree
2019-05-06
A
r
tem Zhmurov
Fix
i
ng minor me
m
o
r
y issues i
n
MD
L
ib
commit
|
commitdiff
|
tree
2019-05-03
P
aul Bauer
Repla
c
e t_g
r
ps
w
ith std
:
:vector
commit
|
commitdiff
|
tree
2019-04-25
S
z
ilárd Pá
l
l
Fix clang warni
n
g abo
u
t
NULL use
commit
|
commitdiff
|
tree
2019-04-25
Szilá
r
d
P
á
ll
Avoid using
AtomLocality::Coun
t
as a valid v
a
lue
commit
|
commitdiff
|
tree
2019-04-25
Artem Zh
m
u
ro
v
Improve
m
ents for energ
y
output t
e
st
.
commit
|
commitdiff
|
tree
2019-04-23
M
ark
A
brah
a
m
U
p
d
a
t
e
d clang -Weverything checks to
c
l
ang
-
7
commit
|
commitdiff
|
tree
2019-04-18
Paul
Bauer
Up
d
ate
clang-ti
d
y to che
c
k for dangling r
e
f
e
rences
commit
|
commitdiff
|
tree
2019-04-18
Berk
H
e
ss
Fix pdb-r
e
lated issues
commit
|
commitdiff
|
tree
2019-04-17
Paul
Bauer
Cr
e
at
e
gmx::compat::
s
t
r
ing_view
commit
|
commitdiff
|
tree
2019-04-16
e
jjo
r
dan
D
ie wi
t
h helpful
n
ote in
case
o
f
in
c
orrect input to
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrg
a
ng
U
s
e pybind11 to make
a mini
m
al C++ Pyt
h
on extension
.
commit
|
commitdiff
|
tree
2019-04-03
P
aul Bauer
Fix
post submit
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
Fix UB vector usage
commit
|
commitdiff
|
tree
2019-03-25
M
a
r
k Abraham
Convert gmx dum
p
to module
commit
|
commitdiff
|
tree
2019-03-22
C
h
r
isti
a
n Blau
de
n
sity
f
itting - serializer fo
r
mrc header data
.
commit
|
commitdiff
|
tree
2019-03-19
B
e
r
k H
e
ss
R
e
d
uce dependencie
s
o
f nbnxn_
a
t
o
md
a
ta_t
commit
|
commitdiff
|
tree
2019-03-05
M
a
rk Abraham
M
ake pdb2gmx test
s
run in
J
e
nkins
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
Fi
x
po
s
t-submit warn
i
ngs
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Mer
g
e
"M
e
rge branch re
l
ease-2019"
commit
|
commitdiff
|
tree
2019-03-01
J
u
kka
M
a
atta
Make OpenCL du
m
myKernel
t
o
req
u
i
r
e
a
input
p
a
r
amete
r
commit
|
commitdiff
|
tree
2019-02-26
Pras
h
ant
h
Kanduri
Moving finish_run(
.
.
.
) to r
u
nner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Berk He
s
s
Move free-e
n
ergy kernel dispatch into nbnxm modu
l
e
commit
|
commitdiff
|
tree
2019-02-20
P
a
ul Bauer
Merge "Merge branch 'release-2019
'
into master
"
commit
|
commitdiff
|
tree
2019-02-20
Ber
k
H
ess
Refactor DLB reg
i
on handling
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Merge bra
n
ch 'release-2019' into mas
t
er
commit
|
commitdiff
|
tree
2019-02-19
P
au
l
Ba
u
er
Pre
p
are for 201
9
.
2
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
Improve l
i
bstd++ handli
n
g
commit
|
commitdiff
|
tree
2019-02-15
P
aul B
a
u
e
r
Vers
i
on 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraha
m
Improved diag
n
ostics when PME cannot run on G
P
U
s
commit
|
commitdiff
|
tree
2019-02-15
B
e
rk Hess
Fix mas
s
Delta H double
c
ounting
commit
|
commitdiff
|
tree
2019-02-15
Szil
á
rd
P
á
l
l
E
xtend per
f
orm
a
nce consideratio
n
s
o
n bonded offload
commit
|
commitdiff
|
tree
2019-02-13
Szilár
d
Páll
Min
o
r refactoring in mdrunnn
e
r
commit
|
commitdiff
|
tree
2019-02-12
S
zilárd Páll
Minor refac
t
or
of gpuid
/
task m
a
pping parsing
commit
|
commitdiff
|
tree
2019-02-12
P
aul
B
auer
R
efactor
s
peci
a
l bonds
commit
|
commitdiff
|
tree
2019-02-12
P
a
ul Bauer
Refactor t_rbonded and t_
r
bo
n
deds
commit
|
commitdiff
|
tree
2019-02-12
Christi
a
n Blau
3
x
3 m
a
tr
i
ces
commit
|
commitdiff
|
tree
2019-02-12
Mar
k
Abraham
Rem
o
ve gmx::Regex
commit
|
commitdiff
|
tree
2019-02-09
Paul
Bauer
Chang
e
nightly matrix lab
e
l
t
o
n
ot
use hwloc
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Reform e
n
ergy out
p
u
t
test
s
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Remove relia
n
ce on in
c
onsis
t
ent cmake feature
t
esting
commit
|
commitdiff
|
tree
2019-01-29
Roland
S
ch
u
lz
Ad
d
cmake C++14 feature che
c
k
commit
|
commitdiff
|
tree
2019-01-26
Roland Sch
u
l
z
Fix misc clang warnings
commit
|
commitdiff
|
tree
2019-01-25
Berk Hess
Fix LINCS bu
g
f
rom recent c
o
mm
i
t
2
11039fc
commit
|
commitdiff
|
tree
2019-01-25
Roland Schu
l
z
Wo
r
k-
a
roun
d
f
or ICC
bug in
s
i
m
d-tests
commit
|
commitdiff
|
tree
2019-01-23
Roland Schu
l
z
Mer
g
e release-
2
019 into ma
s
ter
commit
|
commitdiff
|
tree
2019-01-23
Paul Baue
r
C
h
ange gcov to run
on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Roland
Sc
h
u
l
z
T
u
rn Syst
e
mA
t
omIterator into proper iterator
commit
|
commitdiff
|
tree
2019-01-22
Paul B
a
u
e
r
Prepare
f
o
r
2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Pa
u
l Ba
u
er
Vers
i
on 2018
.
5
commit
|
commitdiff
|
tree
2019-01-21
Mark Abr
a
ham
Fix trjconv -nde
c
commit
|
commitdiff
|
tree
2019-01-16
Paul
B
auer
Fix memory leak
i
n
s
olvate
commit
|
commitdiff
|
tree
2019-01-15
K
e
vin Boyd
Fix
t
iny leak in pl
e
asecite
.
cpp
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Remove
c
test section ca
l
led kerne
l
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
M
i
g
r
ate
T
PI
t
estin
g
t
o
V
e
rle
t
scheme
commit
|
commitdiff
|
tree
2019-01-10
Mar
k
A
braham
Add more checks
fo
r
d
ivision by
zero
commit
|
commitdiff
|
tree
2019-01-10
Paul
Bau
e
r
F
ix st
r
ing h
a
nd
l
ing in vmd
i
o
commit
|
commitdiff
|
tree
2019-01-09
Paul Bauer
Fix uncrustify complaining
about files
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boy
d
Clean up thre
a
d
t
ear
d
own
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
F
i
x t
r
jconv -ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark Ab
r
aha
m
Simpli
f
y reporting o
f
GPU selecti
o
n
commit
|
commitdiff
|
tree
2019-01-07
Pa
u
l Bauer
Reuse Sphinx envi
r
onment again
commit
|
commitdiff
|
tree
2019-01-07
P
aul Baue
r
Re
m
o
ve DOI
e
ntries when not on release pa
t
ch
commit
|
commitdiff
|
tree
2019-01-02
Kevin Boyd
Free topo
l
o
gy in non-DD
simula
t
ions
commit
|
commitdiff
|
tree
2019-01-02
Mark
Abraha
m
M
erge branch
r
ele
a
se-201
9
commit
|
commitdiff
|
tree
2019-01-02
Szilárd Páll
D
o
not whitelist the use of Ope
n
CL 1
.
1
API
commit
|
commitdiff
|
tree
2018-12-31
Pa
u
l
B
auer
Pre
p
are f
o
r 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
G
R
OMA
C
S 20
1
9 rel
e
ase
commit
|
commitdiff
|
tree
2018-12-31
K
e
vin B
o
yd
Only
rep
o
rt
intra-sim communication with multiple
r
anks
commit
|
commitdiff
|
tree
2018-12-31
Paul
Bauer
Merge branch
r
elease-2018 in
t
o release-2019
commit
|
commitdiff
|
tree
2018-12-31
David van der Spo
e
l
Moved generic s
i
mulati
o
n
da
t
a
base code
t
o testu
t
ils
.
commit
|
commitdiff
|
tree
2018-12-22
Szilárd
Páll
Runtime check of device OpenCL support
commit
|
commitdiff
|
tree
2018-12-21
S
z
i
l
árd
P
áll
Make jenkins own-fftw verify use local tarba
l
l
commit
|
commitdiff
|
tree
2018-12-19
Jiannan Liu
Missing
f
actor of 2 in cos-acceleration
commit
|
commitdiff
|
tree
2018-12-19
P
a
u
l Baue
r
Merge "
M
e
r
ge release-2
0
19 branch into master"
commit
|
commitdiff
|
tree
2018-12-17
Kevin Boyd
Fix memo
r
y l
e
aks in ns
c
leanup
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Copy parallelisation info from old
w
ebpage
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
Mer
g
e branch re
l
ease-2018
into rel
e
ase-2019
commit
|
commitdiff
|
tree
2018-12-14
Be
r
k
H
es
s
F
ix LINCS triangle constrainin
g
with O
p
enM
P
commit
|
commitdiff
|
tree
2018-12-14
Pau
l
Bauer
GROMACS 201
9
R
elea
s
e candidate
commit
|
commitdiff
|
tree
next