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Fix gro file output with index groups
2019-09-27
M
ark Abraha
m
Fix
g
r
o
f
ile output
w
ith index groups
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abra
h
am
Add t
e
sts for
edi
t
conf file conversion
with indexing
commit
|
commitdiff
|
tree
2019-09-27
M
ark Abraham
R
e
move
l
e
fto
v
er support f
o
r
pre-9
.
0 CUDA
commit
|
commitdiff
|
tree
2019-09-25
Mark
Abraham
Fix log fi
l
e flag output
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix no-MP
I
C
UDA build
commit
|
commitdiff
|
tree
2019-09-24
Mark Abr
a
ham
Merg
e
"Mer
g
e branc
h
r
elease-201
9
in
t
o maste
r
"
commit
|
commitdiff
|
tree
2019-09-24
M
ark Abr
a
ham
Fi
x
clang unused
-
function
war
n
ings
commit
|
commitdiff
|
tree
2019-09-23
Mark Abraham
Fixes to
b
roken CUDA comp
i
ler flags
commit
|
commitdiff
|
tree
2019-09-23
Ma
r
k Abraham
Fix
1
D
-
1pulse
su
p
port
commit
|
commitdiff
|
tree
2019-09-20
Mark Abr
a
ham
Ref
a
ctor to create a GpuTaskAssignme
n
ts object
commit
|
commitdiff
|
tree
2019-09-19
Mark Abraha
m
Use GPU halo e
x
change only when compa
t
ible DD i
s
available
commit
|
commitdiff
|
tree
2019-09-19
Mark A
b
raham
Further
i
mprove
getD
D
GridSetup
commit
|
commitdiff
|
tree
2019-09-16
Mar
k
Abra
h
am
Avoid short-range GP
U
operations with no work
commit
|
commitdiff
|
tree
2019-09-12
Mark
A
b
raha
m
Disabl
e
report-m
e
thods end-to-end t
e
st
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Mak
e
gmx_multisim_t a C++
o
bject
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Fix
mu
l
ti
-
sim r
e
start h
a
ndl
i
ng in corne
r
cas
e
s
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Avoid wa
r
n
i
ng
in no
-
m
pi
b
uild
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use mo
r
e RAII s
e
mantics
with t_commrec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abrah
a
m
Clean up
c
o
m
mrec uniform
l
y
commit
|
commitdiff
|
tree
2019-09-05
Mark Abraham
U
pdate
m
d
r
u
n
test
c
omparison infra
s
tructu
r
e
commit
|
commitdiff
|
tree
2019-09-03
Ma
r
k Abraham
Simp
l
ify ener
g
y
-file compa
r
isons in tests
commit
|
commitdiff
|
tree
2019-09-02
M
a
rk A
b
raha
m
Move i
n
itiali
z
ati
o
n
o
f clFFT
commit
|
commitdiff
|
tree
2019-08-30
Mark Abraham
Fix
b
uild matrice
s
commit
|
commitdiff
|
tree
2019-08-29
Mark Ab
r
aham
More quotes
commit
|
commitdiff
|
tree
2019-08-28
M
a
rk Abraham
F
i
x
integration issues
commit
|
commitdiff
|
tree
2019-08-28
Mark
Abraham
Improved usa
b
ility of gromp
p
by
r
ejecting mor
e
i
n
va
l
id
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mar
k
Abraham
Add
integration tests for
e
x
act restarts
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraha
m
Make F
E
P rerun tests cover the int
e
nded lambda space
commit
|
commitdiff
|
tree
2019-08-26
Mark Abrah
a
m
Co
n
verted a CUDA c
o
nfig
t
o use clang host-only compil
a
tion
commit
|
commitdiff
|
tree
2019-08-26
M
ark
Abraham
Fix pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k Abraham
Update
c
lang-tidy to clang ve
r
s
ion 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Mer
g
e
branch r
e
leas
e
-
2
019
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k Abraham
I
m
pr
o
ve clang-a
n
a
l
yzer bu
i
ld time
commit
|
commitdiff
|
tree
2019-08-22
Mark
A
brah
a
m
Fi
x
release matrix
commit
|
commitdiff
|
tree
2019-08-21
M
a
rk Abraham
Improve organizati
o
n o
f
LINCS re
p
orting
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk Abraham
Apply cla
n
g-tidy-8
readability-uppercase-litera
l
-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark A
b
raham
U
s
e potential-shift
a
s default modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Ab
r
aham
Redu
c
e cosin
e
acceleration quantity proper
l
y
commit
|
commitdiff
|
tree
2019-08-20
M
a
rk
Ab
r
aham
Fix is
s
ues for
clang-an
a
lyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Mode
r
n
i
ze t_ma
t
rix, t_mapping, t_
r
g
b
commit
|
commitdiff
|
tree
2019-08-19
Ma
r
k Abraham
Modern
i
ze t_psdata
commit
|
commitdiff
|
tree
2019-08-16
Mark A
b
r
a
ham
Upda
t
e testi
n
g matrices and
f
ix warnings
commit
|
commitdiff
|
tree
2019-08-16
M
ark Abr
a
h
am
Mov
e
keyvaluetre
e
w
riter c
o
de
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Ab
r
aham
S
top nbnx
m
/grid
.
h d
e
pendin
g
on SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
Re
m
ove run
-
time
che
c
k from c
a
l
c_s
h
ifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Ab
r
aham
Fix vv inte
g
r
ator
s
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
Remove
w
o
rkaround for buggy c
m
ake
commit
|
commitdiff
|
tree
2019-08-13
Mark
Abraham
Fix icc 19 codege
n
issu
e
commit
|
commitdiff
|
tree
2019-08-12
Mark
Abrah
a
m
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k
Abraham
Fix
o
c
l_kern
e
l target
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
F
i
x es
t
i
mat
e
of the size of a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abra
h
am
I
nitiali
z
e gmx_ekindata_t and t_vc
m
properl
y
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abraham
S
top test
i
n
g IC
C
o
n
W
i
ndows
commit
|
commitdiff
|
tree
2019-08-06
M
ark Abr
a
ham
F
ix for MSVC+
C
UDA
commit
|
commitdiff
|
tree
2019-08-05
Ma
r
k Abraham
A
dd q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remo
v
e
l
ibgromacs_
g
e
ne
r
ated contri
b
u
t
ions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k Abraham
Manage compiler flags and some include options p
e
r
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark A
b
raham
Impro
v
e use
o
f
object li
b
rarie
s
in libgroma
c
s
commit
|
commitdiff
|
tree
2019-08-01
Mark
A
braham
Merge "Merge release-201
9
into master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remove test
s
o
f make_uniqu
e
commit
|
commitdiff
|
tree
2019-07-23
Mark
A
braham
Update devel
o
per guide
commit
|
commitdiff
|
tree
2019-07-16
M
ark Abraham
A
d
d
gp
u
bufferop
s
test matr
i
x
commit
|
commitdiff
|
tree
2019-07-11
Mar
k
A
braham
F
ix pre-submit build ma
t
r
ix and
d
e
s
cription
commit
|
commitdiff
|
tree
2019-07-08
M
ark
A
braham
Fix hwloc
and sphinx detec
t
i
o
n
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Test spe
c
ific hwl
o
c ve
r
s
i
ons
commit
|
commitdiff
|
tree
2019-07-05
Mark Abrah
a
m
Impro
v
e
tests
o
f ind
e
x
b
l
ock constructi
o
n
commit
|
commitdiff
|
tree
2019-07-05
Mar
k
Abrah
a
m
Mod
e
rnize Find
H
w
l
o
c
.
cmak
e
commit
|
commitdiff
|
tree
2019-07-04
Mark A
b
raham
Fu
r
ther c
l
ang-tid
y
-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark A
b
ra
h
am
Fix clang-tidy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark
A
b
raham
Reord
e
r options
commit
|
commitdiff
|
tree
2019-07-02
Ma
r
k Abraham
Clarify w
o
rding of release n
o
tes
commit
|
commitdiff
|
tree
2019-06-18
Mark
Abr
a
ham
M
o
ve code
h
a
n
dling
m
dr
u
n -gpu_id to
t
aska
s
sig
n
ment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abr
a
ham
Fix
p
ygments d
e
tectio
n
for sphinx for d
o
c
s
b
uild
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
U
s
e RAI
I
app
r
oaches for hardware informa
t
ion de
t
ection
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraha
m
Clea
n
up multisim, communication, and REMD c
o
de
commit
|
commitdiff
|
tree
2019-06-11
Mark
A
braham
Initiali
z
e all of gmx_do
m
dec_
c
omm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder
c
ode before
t
h
read-
M
PI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark A
b
raha
m
Te
a
ch Arr
a
yRefWith
P
adding to make a cons
t
flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Re
v
ert "Fix
e
d dvdlambda for SHAKE +
F
E"
commit
|
commitdiff
|
tree
2019-05-22
M
a
r
k
Ab
r
a
ham
Re
w
rite starting behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduce tri-state enums for restarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraha
m
Move fun
c
tionality to m
d
runutility
commit
|
commitdiff
|
tree
2019-05-20
M
ark
A
braham
Fix
e
q
u
at
i
on typo
commit
|
commitdiff
|
tree
2019-05-14
M
ark Abraham
Update infrastructure n
e
eded for restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abra
h
a
m
P
r
o
v
i
d
e hook for f
o
rks of
G
ROMACS
t
o
descri
b
e
t
he
m
s
elves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Prov
i
de be
t
ter hel
p
f
or usi
n
g libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark
A
b
rah
a
m
Add a
n
example
of
u
sing an MPI wrapper
c
ompiler
commit
|
commitdiff
|
tree
2019-05-06
Mark Abra
h
a
m
Improve how mdrun
-noappend n
a
mes
out
p
ut files
commit
|
commitdiff
|
tree
2019-05-03
Mark Ab
r
aha
m
More tests
for how md
r
un -cpi restarts handle files
commit
|
commitdiff
|
tree
2019-05-02
M
a
rk Abr
a
ham
Enhance path
s
earch functi
o
ns
commit
|
commitdiff
|
tree
2019-04-30
Mark A
b
r
a
ham
Test the output of "gmx
m
drun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark
Abraham
U
pdate
st
y
le gui
d
e ab
o
ut cla
s
s
enums
commit
|
commitdiff
|
tree
2019-04-23
Mark
Abraham
Clarify pushing of interact
i
on types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Updated clang -Weve
r
ything check
s
to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Create gmx::compat::optiona
l
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk
Abraham
M
o
ve pull work str
u
ct out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
I
m
prove sw
a
pcoords se
s
s
i
on lifeti
m
e man
a
gement
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
Fix post-subm
i
t
commit
|
commitdiff
|
tree
2019-04-16
Mark
A
braham
Removed mdrun -g
c
om
commit
|
commitdiff
|
tree
2019-04-13
Mark Abraham
Fix self-consistency tests of hwloc
data
str
u
ctures
commit
|
commitdiff
|
tree
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