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Quiet warning
2019-08-12
Mark Abraha
m
Q
u
ie
t
warning
commit
|
commitdiff
|
tree
2019-08-12
M
a
rk Abraham
Fi
x
ocl_
k
ernel target
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Fix e
s
t
i
m
a
te of the s
i
ze of a j
l
ist
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Initial
i
ze g
m
x_ekindata
_
t
and t_vcm properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Stop
t
esting IC
C
on Windows
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abr
a
h
am
Remove libgr
o
ma
c
s_gen
e
ra
t
e
d
c
o
ntribut
i
ons
f
rom FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Ab
r
aham
M
anage compile
r
flags and some include o
p
tions per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k
Abra
h
am
Improve use of
o
bject librar
i
es in l
i
bgromac
s
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Merge "Merge re
l
ease
-
2
019 in
t
o master"
commit
|
commitdiff
|
tree
2019-07-24
Ma
r
k Abraham
Remove tests of make_unique
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
U
p
date de
v
eloper guide
commit
|
commitdiff
|
tree
2019-07-16
M
ark Abraham
Ad
d
gpubufferops t
e
st matr
i
x
commit
|
commitdiff
|
tree
2019-07-11
Mark
Abraham
Fix pr
e
-s
u
bmit build ma
t
rix and des
c
ription
commit
|
commitdiff
|
tree
2019-07-08
Mark Abrah
a
m
Fix hwloc and sphinx detec
t
i
o
n
commit
|
commitdiff
|
tree
2019-07-08
Ma
r
k Abraham
Test specific hwloc
v
er
s
ions
commit
|
commitdiff
|
tree
2019-07-05
M
a
rk Abraham
I
m
p
rove tes
t
s of index block construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Ab
r
aham
Modernize
Fin
d
Hwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark
Abraham
Further clang-tidy-7
f
ix
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraha
m
Fix
c
l
a
ng-
t
idy-7 iss
u
es
commit
|
commitdiff
|
tree
2019-07-03
Mar
k
A
b
raham
Reorder
options
commit
|
commitdiff
|
tree
2019-07-02
M
a
rk Abraham
Clarify wording of release
notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Abr
a
h
a
m
M
o
ve code h
a
ndl
i
n
g
mdrun -gpu_id to ta
s
kassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
M
a
rk Abra
h
am
Fix pygments de
t
ectio
n
for sphinx for docs
build
commit
|
commitdiff
|
tree
2019-06-11
M
a
rk Abraham
Use R
A
II
a
pp
r
o
a
ches for hardware
i
nformation detectio
n
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraha
m
Clean up multi
s
im, communicat
i
on, and REMD code
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k Abraham
Initia
l
iz
e
all of gmx_domdec_c
o
m
m_t
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reord
e
r
c
o
de before th
r
ead-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark
A
b
r
aham
T
each
ArrayRefWithPadding to make a co
n
st flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert "Fixed
dvdlambda f
o
r SHAK
E
+ FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Rewrite start
i
ng behav
i
or
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introduce t
r
i-state enums f
o
r
r
esta
r
ts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abr
a
ham
Move
fun
c
tionality
to md
r
u
n
utility
commit
|
commitdiff
|
tree
2019-05-20
Mark Abr
a
ha
m
Fi
x
eq
u
ation typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraham
Updat
e
infrastru
c
ture need
e
d for restart re
w
rite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Provide
ho
o
k for forks
o
f GROMACS to desc
r
ibe themse
l
ve
s
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provide b
e
t
ter help f
o
r usi
n
g libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Add an example
o
f using an MPI wra
p
per c
o
mpile
r
commit
|
commitdiff
|
tree
2019-05-06
Mark
A
braham
I
m
p
rove
h
ow mdrun -
n
oappend
names ou
t
put files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
Mo
r
e te
s
ts f
o
r
h
ow md
r
un -
c
pi r
e
starts handl
e
files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
E
n
ha
n
ce
p
a
t
h
se
a
rch fun
c
t
ions
commit
|
commitdiff
|
tree
2019-04-30
M
a
rk Abraham
Test the outpu
t
of "
g
mx mdru
n
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abr
a
ham
Upda
t
e style g
u
i
d
e abo
u
t cl
a
s
s
enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Cla
r
ify
p
ushing o
f
int
e
raction types
commit
|
commitdiff
|
tree
2019-04-23
Mar
k
Ab
r
aham
Updated clang -Weverything checks to cl
a
ng-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraha
m
Create gmx::compat::optional
commit
|
commitdiff
|
tree
2019-04-18
Mark Ab
r
a
h
am
M
o
ve
p
ull work struct
o
u
t
of i
n
putrec
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
rah
a
m
Imp
r
o
v
e swapcoords sess
i
o
n lifetime mana
g
ement
commit
|
commitdiff
|
tree
2019-04-17
Mark
Abraham
F
i
x
p
ost-
s
ub
m
it
commit
|
commitdiff
|
tree
2019-04-16
Mark A
b
raham
Removed mdrun -g
c
om
commit
|
commitdiff
|
tree
2019-04-13
Mark Ab
r
a
ham
F
i
x self-consistency
t
ests
of hwlo
c
d
a
ta
structures
commit
|
commitdiff
|
tree
2019-04-12
M
a
rk Abraham
I
m
p
rove wa
r
n
in
g
message
s
a
b
o
ut dupl
i
c
ate defin
i
tions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Start
m
aking IMD and swap
m
o
del IMDModule
commit
|
commitdiff
|
tree
2019-04-10
M
a
rk Abraham
R
e
use rvecs_d
i
f
fer in Inte
r
activeM
D
module
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
M
ake Im
d
Sessi
o
n into a Pimpl-
e
d
c
lass
w
i
th factor
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
ark Abraha
m
Reform IMD modul
e
commit
|
commitdiff
|
tree
2019-04-09
M
ark Abrah
a
m
F
i
x
typo in AVX512 detection c
o
de
commit
|
commitdiff
|
tree
2019-04-03
Mark A
b
raham
Initial deact
i
v
a
tion of gr
o
up
scheme
.
commit
|
commitdiff
|
tree
2019-04-01
M
ark Abraham
Move MDModu
l
es ini
t
ializat
i
on earli
e
r
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Mo
v
e
e
n
erdata owne
r
ship to md
r
unner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move Domdec
O
ptions into its own header
commit
|
commitdiff
|
tree
2019-03-25
Mark Abrah
a
m
Support A
r
rayRef of En
u
merationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark A
b
rah
a
m
Conv
e
rt gmx du
m
p to
module
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
ra
h
am
Cl
e
a
n
up mdrun
h
elp descriptio
n
commit
|
commitdiff
|
tree
2019-03-20
M
ark Abraham
Improve mimic module
commit
|
commitdiff
|
tree
2019-03-19
Mar
k
Abraham
Add
s
upport fo
r
ser
i
aliz
i
n
g
32-bit i
n
te
g
ers
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k
Abraham
Fix
c
lang wa
r
ning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abr
a
ham
U
p
d
ate E
l
e
c
tricFi
e
l
d
module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraha
m
Prev
e
nted F
F
TW build
er
r
ors with c
l
ang and
A
VX-
5
12
commit
|
commitdiff
|
tree
2019-03-13
M
ark
Abraham
Prov
i
de
r
eminder of whi
c
h
n
vc
c
is
in use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abrah
a
m
Fi
x
memor
y
leak
commit
|
commitdiff
|
tree
2019-03-07
M
ark Abrah
a
m
El
i
m
i
n
a
te mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Ab
r
aham
Re
m
o
v
e ineffective code for writin
g
more TER field
s
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New
t
est
s
f
or pdb2gmx and e
d
itcon
f
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k Abraham
C
lean u
p
use of loop indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Revert "Elim
i
nate mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abr
a
ham
El
i
minat
e
m
dlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark A
b
raham
Minor modernization in
gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
Make p
d
b
2
g
m
x tests run in Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k Abraham
Merge
b
ranch
r
elease-
2
0
19
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraham
Remove d
e
fun
c
t
m
drun
optio
n
s
commit
|
commitdiff
|
tree
2019-02-27
Mark Abr
a
ham
Keep
n
i
c
he
C
M
a
ke var
i
ab
l
es as advanc
e
d
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Remove minor broken
f
unctionality in gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mark Abraham
A
d
d new line to trj
c
onv notice to us
e
rs
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
Move
c
ode out of sim_util
.
cp
p
commit
|
commitdiff
|
tree
2019-02-25
Mark
Ab
r
a
ham
De-dup
l
icat
e
gmx_tmpnam and gmx_fopen_tempora
r
y
commit
|
commitdiff
|
tree
2019-02-15
Ma
r
k Abr
a
ha
m
I
mproved d
i
agnostics when
P
M
E can
n
ot run on GPUs
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Fix use
o
f
s
elections referring t
o
index group
s
commit
|
commitdiff
|
tree
2019-02-14
Mark Ab
r
a
h
am
Revert changes t
o
implementation of
i
n
sert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark
Ab
r
aham
Improv
e
d electric-fie
l
d docs
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abraham
Make Energ
y
Ou
t
p
u
t
w
rapper c
l
ass
commit
|
commitdiff
|
tree
2019-02-13
Mark
Abraham
R
e
d
uce coupling to padded
v
ector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mar
k
Abraham
Q
u
iet clang
w
arning
commit
|
commitdiff
|
tree
2019-02-12
M
ark Abraha
m
Remove gmx::
R
e
gex
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Fix
I
nt
e
l com
p
iler warning
commit
|
commitdiff
|
tree
2019-02-08
Mark Ab
r
aham
Rem
o
ve copy_energy from energy-
w
ri
t
i
n
g st
e
p
s
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
R
ef
o
rm energy out
p
u
t tests
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
Remove SIMD support from
g
roup
scheme
commit
|
commitdiff
|
tree
2019-01-30
Mark Ab
r
aham
Merge remo
t
e branch release-2018 in
t
o
r
e
lease
-
2019
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk
A
braham
Fix release n
o
tes issue links
commit
|
commitdiff
|
tree
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