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Fix pairlist bug
2019-08-26
M
a
rk Abraham
Fix pai
r
l
ist b
u
g
commit
|
commitdiff
|
tree
2019-08-22
Mark
Abraham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-06
M
.
Er
i
c Ir
r
g
ang
Con
v
ert test infrast
r
u
c
ture targets to static l
i
brary
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
r
i
c Irr
g
a
n
g
Ad
d
libgromacs depen
d
e
ncy t
o
gpu_utilstes
t
_cuda target
.
commit
|
commitdiff
|
tree
2019-08-06
Ma
r
k A
b
raham
Fi
x
f
or MSV
C
+CUD
A
commit
|
commitdiff
|
tree
2019-08-02
Berk He
s
s
Made
g
mx disre wo
r
k with
n
on-conse
c
utively labeled
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
Pascal Merz
Introd
u
ce Simulator ba
s
e
c
lass
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Irrgang
Reduce c
o
nfli
c
ts with external
g
oogletest
f
iles
.
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
U
pdate developer guide
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-submit build m
a
trix and description
commit
|
commitdiff
|
tree
2019-07-11
K
e
vin Boy
d
U
s
e co
n
st views in m
a
t
r
ix determinant cal
c
ulation
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n
Boyd
Add trac
e
functionality to 3x3 matr
i
c
e
s
commit
|
commitdiff
|
tree
2019-07-11
P
a
scal
Merz
Get rid of cla
n
g-t
i
d
y warning in
do_md/re
r
un/mimic
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Remove dependence
o
f compute_gl
o
bal
s
on t_sta
t
e
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Make r
e
lax_shell_flexcon indepen
d
en
t
of t_st
a
te
commit
|
commitdiff
|
tree
2019-07-11
Ke
v
in Boyd
Clean up g
m
x solvat
e
commit
|
commitdiff
|
tree
2019-07-10
Kevin Boyd
Add
i
mpli
c
it
conversi
o
n of mdspan-containing types
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eri
c
I
r
rgan
g
gmxapi Python packa
g
e documenta
t
ion
l
ayout
.
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to acpype rep
o
sitory
commit
|
commitdiff
|
tree
2019-07-09
Paul Ba
u
er
Fix postsubmit
commit
|
commitdiff
|
tree
2019-07-08
Paul Ba
u
er
Fix
is
s
ues found
b
y cl
a
ng-tidy 7
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Ab
r
aham
Fix hwloc and sphin
x
detection
commit
|
commitdiff
|
tree
2019-07-08
Mark
Ab
r
aham
Test sp
e
cifi
c
hwloc versions
commit
|
commitdiff
|
tree
2019-07-05
M
ark
Abraham
Imp
r
ove tests of ind
e
x blo
c
k
construction
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fix
c
l
ang-t
i
dy-7
issues
commit
|
commitdiff
|
tree
2019-07-02
K
evin Boyd
Ad
d
m
ds
p
a
n basic
elementw
i
se math
commit
|
commitdiff
|
tree
2019-07-02
M
.
E
r
ic
I
rrga
n
g
U
p
date gmxapi test fixtures
.
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix bug in gmx
xpm2ps
commit
|
commitdiff
|
tree
2019-06-27
Szilárd Páll
Remove
alr
e
ady resolved po
s
t-
s
u
b
mit matrix TODO
commit
|
commitdiff
|
tree
2019-06-24
Szilár
d
P
áll
Only
us
e
AVX5
1
2 in
o
w
n-FF
T
W if
GROMACS al
s
o uses it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
Make g
l
obal topology c
o
nstant in tra
j
e
c
t
o
ry
wr
i
ting
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Baue
r
P
r
epare for
2
019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge
branch rele
a
s
e
-2018 into re
l
ease-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul
Bauer
Fix qsort not b
e
ing define
d
on Ap
p
l
e C
l
ang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
E
x
tend information
for
g
m
x
c
pp s
y
n
t
a
x
e
r
ror
.
commit
|
commitdiff
|
tree
2019-05-29
Paul
Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
Work
a
ro
u
nd gcc 7 av
x
512
bu
g
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Add m
o
re
inf
o
fo
r
wr
o
ng line endings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix membran
e
embeddin
g
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert
"
Fixed dvdla
m
bda for S
H
AKE + FE"
commit
|
commitdiff
|
tree
2019-05-23
Pau
l
Bauer
Add check
f
or allocating too many interact
i
on
s
commit
|
commitdiff
|
tree
2019-05-13
Artem Zhmurov
Clarify the EnergyOutput I
commit
|
commitdiff
|
tree
2019-05-13
Paul Baue
r
Prepare f
o
r 2
0
18
.
7
commit
|
commitdiff
|
tree
2019-05-07
M
ark A
b
raha
m
P
rovide bette
r
he
l
p for usi
n
g
l
i
b
c
++
commit
|
commitdiff
|
tree
2019-05-06
Art
e
m Zhmurov
Fixing
m
in
o
r m
e
mory issu
e
s
i
n MDLib
commit
|
commitdiff
|
tree
2019-05-03
P
a
ul Ba
u
e
r
Replace t_grps with std::vector
commit
|
commitdiff
|
tree
2019-05-02
Paul Ba
u
er
Fix FPE in do_
s
teep
commit
|
commitdiff
|
tree
2019-04-25
Szi
l
árd Páll
Fi
x
clang
warning
about NU
L
L
us
e
commit
|
commitdiff
|
tree
2019-04-25
Szilárd
P
áll
Avoid
usin
g
At
o
mLoc
a
lity::Count as a val
i
d value
commit
|
commitdiff
|
tree
2019-04-25
Arte
m
Zhmurov
I
m
provements for energy
o
utput test
.
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
U
p
d
ated clang
-
Weverything ch
e
cks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Pa
u
l Bau
e
r
Update
clang-tidy to check for d
a
ngling refe
r
ences
commit
|
commitdiff
|
tree
2019-04-18
B
er
k
Hess
Fix pdb-
r
elated issu
e
s
commit
|
commitdiff
|
tree
2019-04-17
P
aul
B
aue
r
Create gmx::compat::stri
n
g
_view
commit
|
commitdiff
|
tree
2019-04-16
P
a
u
l
B
a
uer
P
repare for versi
o
n 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
e
jjordan
Die
w
i
t
h
h
elpful n
o
te i
n
case of inco
r
rect i
n
p
u
t
to
.
.
.
commit
|
commitdiff
|
tree
2019-04-16
Berk Hess
Mak
e
mdrun -nstep
s
work aga
i
n
.
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
commit
|
commitdiff
|
tree
2019-04-15
Szilárd Páll
A
dd use
r
guide note on
A
VX
5
12 throttle in
GPU runs
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
D
i
s
allow
pull geometry direct
i
on
-
pe
r
iodic with
A
WH
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric
Irrg
a
ng
Use pyb
i
nd11 to make a minimal C++ Pyt
h
on extension
.
commit
|
commitdiff
|
tree
2019-04-09
Mark
A
b
raham
Fix typo
in AV
X
512
detection code
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix p
o
st subm
i
t
commit
|
commitdiff
|
tree
2019-03-28
R
o
land Schul
z
Fix UB vector u
s
a
g
e
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
C
o
n
vert gmx
dump to modu
l
e
commit
|
commitdiff
|
tree
2019-03-22
C
hris
t
i
an
B
l
au
dens
i
tyfitting
-
s
erializer for
mrc header da
t
a
.
commit
|
commitdiff
|
tree
2019-03-19
Berk
Hess
R
e
duce de
p
endencies o
f
nbnxn_atomdata_t
commit
|
commitdiff
|
tree
2019-03-12
Paul
Ba
u
er
F
ix formatting error in user guide refer
e
nce
commit
|
commitdiff
|
tree
2019-03-05
Mark Abr
a
ham
Make pdb2gmx tests run
in
J
enkins
commit
|
commitdiff
|
tree
2019-03-05
Be
r
k Hess
Fix
post-sub
m
it warnings
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Merge "Me
r
ge branch r
e
lease-2019"
commit
|
commitdiff
|
tree
2019-03-01
Jukka Maatta
Make
O
penCL
d
u
m
m
y
Kernel to
r
e
qu
i
re a input parameter
commit
|
commitdiff
|
tree
2019-02-26
Prashan
t
h
Kan
d
uri
Mo
v
ing finish
_
r
u
n
(
.
.
.
) to runner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
Berk Hess
M
ove fre
e
-energy ker
n
el dispa
t
ch into nb
n
xm
m
od
u
le
commit
|
commitdiff
|
tree
2019-02-20
P
aul Bauer
M
erge "Merge b
r
an
c
h 'r
e
lease-20
1
9'
i
nto
master"
commit
|
commitdiff
|
tree
2019-02-20
Be
r
k Hess
R
ef
a
ct
o
r
D
LB
region handl
i
ng
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
M
erge branch 'rele
a
se-20
1
9' into master
commit
|
commitdiff
|
tree
2019-02-20
P
a
ul Bauer
Vers
i
o
n
201
8
.
6
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
P
r
ep
a
re for 201
9
.
2
commit
|
commitdiff
|
tree
2019-02-19
Sz
i
lárd Páll
D
i
s
a
b
le ins
t
ructio
n
fusion on Power8
commit
|
commitdiff
|
tree
2019-02-19
Roland Schulz
Improve libs
t
d++
handling
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
aue
r
Versio
n
2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark
Abraham
Improved diagnostics when PME
cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-15
B
e
rk H
e
s
s
F
i
x
m
ass Delta H double counting
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend performance
consid
e
rations
o
n bond
e
d
offload
commit
|
commitdiff
|
tree
2019-02-13
Szilárd
Páll
M
i
nor r
e
factoring in mdrunnner
commit
|
commitdiff
|
tree
2019-02-12
Szilár
d
Páll
Minor refac
t
o
r
of gpuid / task mapping par
s
in
g
commit
|
commitdiff
|
tree
2019-02-12
P
a
ul Baue
r
R
efactor s
p
e
cial bonds
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refacto
r
t
_
rbonded
a
nd t_rb
o
nd
e
ds
commit
|
commitdiff
|
tree
2019-02-12
Christian Blau
3
x
3 matrices
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Remove g
m
x
::Rege
x
commit
|
commitdiff
|
tree
2019-02-09
Paul
Bauer
Change nightly matrix label
t
o not
u
se
h
w
l
oc
commit
|
commitdiff
|
tree
2019-02-08
Mark Abrah
a
m
Reform e
n
erg
y
output tes
t
s
commit
|
commitdiff
|
tree
2019-02-02
Roland
S
chulz
Remove reliance on incons
i
stent c
m
ake feature te
s
ting
commit
|
commitdiff
|
tree
2019-01-29
Rola
n
d Schul
z
Add cmake C++14 feature check
commit
|
commitdiff
|
tree
2019-01-26
Roland Sc
h
u
lz
Fix
misc clang warnin
g
s
commit
|
commitdiff
|
tree
2019-01-25
Berk Hess
Fix LIN
C
S
b
u
g
from
r
ec
e
n
t
commit 21103
9
fc
commit
|
commitdiff
|
tree
2019-01-25
R
o
land
Schulz
Work-aro
u
n
d
for ICC bug
i
n simd-tests
commit
|
commitdiff
|
tree
2019-01-23
Rolan
d
Sch
u
lz
Merge release-2019 into master
commit
|
commitdiff
|
tree
next