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Fix build matrices
2019-08-30
Mark
Abr
a
ham
F
ix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Erik L
i
ndahl
Som
e
quotes
I
bumped in
t
o la
s
t week
commit
|
commitdiff
|
tree
2019-08-28
P
aul Bauer
Have select
i
o
ns
a
v
ailable for mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
Improved
us
a
bility of gro
m
pp b
y
rejecti
n
g
m
ore inva
l
id
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
ark
Abraham
Make
FEP reru
n
t
ests cover
t
h
e in
t
e
n
ded lambda s
p
ace
commit
|
commitdiff
|
tree
2019-08-26
M
ark A
b
raham
Fix p
a
ir
l
i
s
t
b
u
g
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk Abra
h
am
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Convert test infra
s
t
ructure targ
e
t
s
t
o
static l
i
br
a
ry
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Er
i
c
Irrgang
A
dd libgromac
s
d
e
pendency to gpu_uti
l
stest_cuda targe
t
.
commit
|
commitdiff
|
tree
2019-08-06
Mar
k
A
b
raha
m
Fix for MSVC+
C
UDA
commit
|
commitdiff
|
tree
2019-08-02
Berk Hess
Made gmx dis
r
e work
w
ith
non
-
consecutively
l
a
b
el
e
d
.
.
.
commit
|
commitdiff
|
tree
2019-08-02
Pascal Merz
Intro
d
u
c
e Simulator base class
commit
|
commitdiff
|
tree
2019-08-02
M
.
Eric Ir
r
gang
Reduce conflicts with ex
t
ernal go
o
gletest files
.
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
Update devel
o
p
e
r guide
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraha
m
F
ix pr
e
-su
b
mit build
mat
r
ix a
n
d description
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boy
d
Use const views in m
a
trix determ
i
na
n
t calculation
commit
|
commitdiff
|
tree
2019-07-11
Kev
i
n Boyd
Ad
d
trace fu
n
ctio
n
al
i
ty to 3x3 matrices
commit
|
commitdiff
|
tree
2019-07-11
Pascal Merz
Get rid of
clang-tidy
wa
r
ning in do
_
md/rerun/mim
i
c
commit
|
commitdiff
|
tree
2019-07-11
Pasca
l
M
e
rz
Remove
d
e
pendence
o
f com
p
ute_globals
o
n t_s
t
ate
commit
|
commitdiff
|
tree
2019-07-11
Pasca
l
Merz
Make relax_s
h
e
l
l
_flexcon indepen
d
e
n
t
of
t_state
commit
|
commitdiff
|
tree
2019-07-11
Kevin Boyd
Clean u
p
gmx solv
a
te
commit
|
commitdiff
|
tree
2019-07-10
Kev
i
n
B
oyd
Add impl
i
cit conve
r
sion of mdsp
a
n
-containing type
s
.
.
.
commit
|
commitdiff
|
tree
2019-07-10
M
.
Eric Irrgang
gmxapi Py
t
h
o
n package documen
t
ation la
y
ou
t
.
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul
Bau
e
r
Fix lin
k
to acpype r
e
pository
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix pos
t
submit
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
Fix
i
ssues
f
ound
by clang-
t
i
d
y
7
commit
|
commitdiff
|
tree
2019-07-08
M
a
rk Abraham
F
i
x hwloc and sp
h
i
n
x detec
t
ion
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraham
T
est
sp
e
c
i
fic
hwl
o
c versions
commit
|
commitdiff
|
tree
2019-07-05
Mar
k
Abraham
Im
p
r
ove tests
o
f
i
nd
e
x block constru
c
tion
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fix clang-tidy-
7
issues
commit
|
commitdiff
|
tree
2019-07-02
Kevin Boyd
Add mdspa
n
basic elemen
t
w
ise math
commit
|
commitdiff
|
tree
2019-07-02
M
.
Eric I
r
r
gang
U
p
date gmxapi
t
est fix
t
u
res
.
commit
|
commitdiff
|
tree
2019-07-02
Paul
Bauer
Fix b
u
g
i
n
g
mx xp
m
2
ps
commit
|
commitdiff
|
tree
2019-06-27
Szilárd Páll
R
em
o
ve alre
a
dy reso
l
ved post-submit m
a
tri
x
TODO
commit
|
commitdiff
|
tree
2019-06-24
Szil
á
rd Páll
Only
use A
V
X
5
12 in own-
F
F
TW if GROMACS also
u
s
e
s it
commit
|
commitdiff
|
tree
2019-06-24
Pascal Merz
Make global t
o
pology consta
n
t
in
t
rajectory writing
commit
|
commitdiff
|
tree
2019-06-14
Paul Baue
r
Prepare
f
or 201
9
.
4
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
Bauer
Ver
s
io
n
20
1
9
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
Bauer
M
erge branch releas
e
-
2
018 into rel
e
ase-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
F
i
x qsort not being defined on
Ap
p
le Clang
commit
|
commitdiff
|
tree
2019-06-11
Pa
u
l
Bauer
Exte
n
d i
n
forma
t
ion
f
or gmxcpp
s
yntax error
.
commit
|
commitdiff
|
tree
2019-05-29
P
aul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Berk Hess
W
ork around gcc
7 avx512 bug
commit
|
commitdiff
|
tree
2019-05-27
Paul Ba
u
er
Add mor
e
info
for wrong
line
endi
n
g
s
commit
|
commitdiff
|
tree
2019-05-24
Pa
u
l Bauer
Fix membrane embedding
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
b
raha
m
Revert "
F
ixed d
v
dla
m
bda for SHAKE +
F
E"
commit
|
commitdiff
|
tree
2019-05-23
P
a
u
l
Bauer
Add ch
e
c
k
for allo
c
ating to
o
many
in
t
eractions
commit
|
commitdiff
|
tree
2019-05-13
A
r
tem Z
h
murov
Clarify the EnergyOutput
I
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepa
r
e f
o
r 2
0
18
.
7
commit
|
commitdiff
|
tree
2019-05-07
Mark Abr
a
h
am
P
r
ovid
e
bett
e
r h
e
lp for using libc+
+
commit
|
commitdiff
|
tree
2019-05-06
Artem
Zhmurov
Fix
i
ng m
i
nor mem
o
ry issues in MDLib
commit
|
commitdiff
|
tree
2019-05-03
P
a
ul B
a
uer
Repl
a
ce t
_
g
rp
s
with std::
v
e
c
tor
commit
|
commitdiff
|
tree
2019-05-02
Paul Ba
u
er
F
ix FPE
i
n
do
_
steep
commit
|
commitdiff
|
tree
2019-04-25
Szi
l
árd Páll
Fix clan
g
w
arning a
b
ou
t
N
UL
L
u
s
e
commit
|
commitdiff
|
tree
2019-04-25
Szilárd Páll
Avoid using AtomLo
c
a
l
i
ty::Count as
a
valid value
commit
|
commitdiff
|
tree
2019-04-25
Art
e
m Zh
m
urov
I
mprovements fo
r
energy output test
.
commit
|
commitdiff
|
tree
2019-04-23
Mark
A
braham
Updated clang
-
W
every
t
hing
c
heck
s
to clang-7
commit
|
commitdiff
|
tree
2019-04-18
P
a
ul Bauer
Update clang
-
tidy t
o
check
f
or dangling referenc
e
s
commit
|
commitdiff
|
tree
2019-04-18
Berk
Hess
F
i
x pdb
-
re
l
ate
d
issues
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
Create gmx::comp
a
t::s
t
ri
n
g
_view
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bauer
Prep
a
re for ver
s
ion 201
9
.
3
commit
|
commitdiff
|
tree
2019-04-16
ejjordan
Die with
h
elpf
u
l not
e
i
n
c
ase of incorrec
t
i
nput t
o
.
.
.
commit
|
commitdiff
|
tree
2019-04-16
Ber
k
Hes
s
Make mdrun -n
s
teps w
o
rk again
.
commit
|
commitdiff
|
tree
2019-04-15
Berk
Hess
Upd
a
t
e
2
019 release notes for issue 2845
commit
|
commitdiff
|
tree
2019-04-15
Szilárd Páll
Add user g
u
i
d
e note on AVX512 throt
t
l
e
in GPU runs
commit
|
commitdiff
|
tree
2019-04-15
Berk Hess
Disallow pull geometry direc
t
ion-periodic with AWH
commit
|
commitdiff
|
tree
2019-04-10
M
.
Eric Irrgang
Use p
y
b
in
d
11 t
o
make a min
i
mal C++ Py
t
hon extension
.
commit
|
commitdiff
|
tree
2019-04-09
Mark Abraham
F
i
x
t
ypo in AVX512 detection code
commit
|
commitdiff
|
tree
2019-04-03
Pau
l
Bauer
Fix post
su
b
mit
commit
|
commitdiff
|
tree
2019-03-28
Roland Schulz
Fix
UB vect
o
r
usage
commit
|
commitdiff
|
tree
2019-03-25
Mar
k
Abraham
C
o
nvert gmx dump to modul
e
commit
|
commitdiff
|
tree
2019-03-22
Christia
n
Blau
densityfitting
-
ser
i
alizer
f
or mrc head
e
r
d
ata
.
commit
|
commitdiff
|
tree
2019-03-19
B
erk Hess
R
edu
c
e dependencies of nbnxn_atomdata_t
commit
|
commitdiff
|
tree
2019-03-12
Paul Ba
u
er
F
i
x
form
a
tting
e
rror in user
g
uide
refer
e
n
ce
commit
|
commitdiff
|
tree
2019-03-05
Ma
r
k
Abraham
Make p
d
b2gmx tests run in Jenkins
commit
|
commitdiff
|
tree
2019-03-05
Berk Hess
F
ix
p
ost-submit
w
a
rnings
commit
|
commitdiff
|
tree
2019-03-04
Pau
l
B
auer
Merge
"
Merge branch release-2019"
commit
|
commitdiff
|
tree
2019-03-01
Jukka Maatta
Make
OpenCL
d
ummyKe
r
nel
to
require
a
i
n
put parameter
commit
|
commitdiff
|
tree
2019-02-26
Prashant
h
Kand
u
ri
M
o
ving
f
in
i
s
h_run(
.
.
.
)
to runner
.
cpp
commit
|
commitdiff
|
tree
2019-02-21
B
erk H
e
ss
Move
f
r
e
e-
e
nergy kern
e
l
di
s
patch into
n
bn
x
m modul
e
commit
|
commitdiff
|
tree
2019-02-20
P
a
ul Baue
r
M
e
rge "Mer
g
e
b
r
an
c
h
'
re
l
e
a
se-2
0
1
9' into master"
commit
|
commitdiff
|
tree
2019-02-20
Berk
H
ess
Re
f
actor
DLB region h
a
ndl
i
ng
commit
|
commitdiff
|
tree
2019-02-20
P
aul Bauer
Merge branch 'r
e
lease-
2
019' int
o
master
commit
|
commitdiff
|
tree
2019-02-20
Pa
u
l Bauer
Ver
s
ion 2018
.
6
commit
|
commitdiff
|
tree
2019-02-19
P
aul Bauer
Prepare for 2
0
19
.
2
commit
|
commitdiff
|
tree
2019-02-19
Szi
l
árd Páll
Di
s
able
i
nstr
u
ction
fu
s
ion on Power8
commit
|
commitdiff
|
tree
2019-02-19
R
ola
n
d Sc
h
ulz
Imp
r
o
v
e
l
i
b
std+
+
handling
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
V
ersion 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraham
Improved
diagnostics w
h
en P
M
E
cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-15
Berk Hess
Fix mass De
l
t
a
H d
o
ub
l
e counting
commit
|
commitdiff
|
tree
2019-02-15
Szil
á
rd Páll
Extend p
e
rform
a
nce consid
e
ra
t
i
on
s
o
n bonded
o
ffloa
d
commit
|
commitdiff
|
tree
2019-02-13
Szilárd Pá
l
l
Minor refactoring in mdrun
n
ner
commit
|
commitdiff
|
tree
2019-02-12
Szilárd Pá
l
l
M
i
nor
refactor
of gpu
i
d / ta
s
k mapp
i
ng p
a
rsing
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
R
e
factor
special b
o
nds
commit
|
commitdiff
|
tree
2019-02-12
Pa
u
l Bauer
Refactor
t_rbon
d
ed a
n
d t_rbondeds
commit
|
commitdiff
|
tree
2019-02-12
Christian
B
lau
3x3 matrices
commit
|
commitdiff
|
tree
2019-02-12
M
a
r
k
Abraham
Remove
g
mx:
:
R
e
gex
commit
|
commitdiff
|
tree
2019-02-09
Paul Baue
r
C
h
ange nightly m
a
trix l
a
bel to not u
s
e hwlo
c
commit
|
commitdiff
|
tree
2019-02-08
Mark Abra
h
am
Reform energy output
t
ests
commit
|
commitdiff
|
tree
2019-02-02
R
o
l
a
nd Schulz
Remove relia
n
ce on
i
n
c
o
n
sisten
t
cmake feature
testing
commit
|
commitdiff
|
tree
next