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Use RAII approaches for hardware information detection
2019-06-11
M
a
rk
A
b
raham
Use RAII app
r
oaches for hardware info
r
m
a
tio
n
det
e
c
t
i
on
commit
|
commitdiff
|
tree
2019-06-11
Mark
Abraha
m
Clean up multisim
,
communicat
i
on,
and REMD code
commit
|
commitdiff
|
tree
2019-05-24
Mark Abraham
Reorder
code
b
efore thread-MP
I
spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Te
a
ch Arr
a
yRefW
i
thPadding
t
o ma
k
e a
const
f
l
avour
commit
|
commitdiff
|
tree
2019-05-22
Ma
r
k Abraham
Rewrite sta
r
ting
b
e
h
a
vior
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abra
h
am
Introduce t
r
i
-
state enums f
o
r restarts
commit
|
commitdiff
|
tree
2019-05-22
M
ark Abraham
Move functionality
t
o
m
drunutility
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraham
Update i
n
frastr
u
cture needed fo
r
restart re
w
ri
t
e
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Provide ho
o
k
f
or forks
of GROMACS to
d
escr
i
be themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Ab
r
aham
Provid
e
bet
t
e
r
help for usin
g
l
i
bc++
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Improve how
m
d
ru
n
-noappend names ou
t
put file
s
commit
|
commitdiff
|
tree
2019-05-03
Ma
r
k Abraham
More t
e
sts for how mdrun
-
cpi re
s
tarts h
a
ndle files
commit
|
commitdiff
|
tree
2019-05-02
Mark Ab
r
aham
E
n
hance path
s
earch
fu
n
c
t
ions
commit
|
commitdiff
|
tree
2019-04-30
M
a
r
k
Abraham
Test t
h
e output of "gmx md
r
un
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Update style guide about cl
a
ss enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abrah
a
m
Cla
r
if
y
pu
s
h
in
g
of interaction types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abr
a
ham
Updated
clang -Weveryt
h
ing checks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark
Abraham
Create gmx::compat:
:
optional
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abraham
Move pull w
o
r
k
s
truct
out of
i
npu
t
re
c
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
I
mprove swapcoo
r
d
s sess
i
o
n
li
f
etime manage
m
ent
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
F
i
x post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
Removed
m
drun -gc
o
m
commit
|
commitdiff
|
tree
2019-04-10
M
a
r
k
Abraham
Start
m
aking
IMD and sw
a
p
m
odel IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark
Abr
a
ham
Reus
e
r
vecs
_
diffe
r
in
I
nteractiveM
D
module
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
Abraham
Make ImdSes
s
ion i
n
to a Pimpl-
e
d class with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
ark
A
brah
a
m
Re
f
o
r
m
IMD
m
o
dule
commit
|
commitdiff
|
tree
2019-04-03
Mark Ab
r
a
ham
I
n
it
i
al deact
i
vation of group
sche
m
e
.
commit
|
commitdiff
|
tree
2019-04-01
Mark
Abraham
Move
MDModules initialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
M
ove ene
r
data ownersh
i
p
t
o
mdrun
n
er
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move DomdecOptions into its
o
wn header
commit
|
commitdiff
|
tree
2019-03-25
Mark Abra
h
am
S
up
p
ort
Arra
y
Ref of EnumerationArr
a
y
commit
|
commitdiff
|
tree
2019-03-25
Mark Abrah
a
m
Co
n
v
e
rt gmx
dump to m
o
dule
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
raham
Clea
n
up mdrun help description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
I
m
prove mimic
m
odule
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk
Abr
a
ham
Add support
f
o
r ser
i
al
i
zing 32-bit integers
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix
c
l
a
n
g
warning
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Update
E
lect
r
icField modul
e
commit
|
commitdiff
|
tree
2019-03-12
M
ark
Abr
a
h
a
m
F
i
x memor
y
le
a
k
commit
|
commitdiff
|
tree
2019-03-07
M
ark Abraham
E
liminate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
R
e
m
ov
e
ineffective code for wr
i
ting more
TER
f
ie
l
ds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New tests
f
or pdb2gmx and editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark
A
braham
Clean up use of
loop indices
commit
|
commitdiff
|
tree
2019-03-06
M
ark Abraham
Revert "E
l
iminate
mdlib/
m
dr
u
n
.
h
"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abrah
a
m
E
liminate
m
dlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark
A
b
raham
Minor
m
oder
n
ization in
g
mx_du
m
p
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
M
ake pd
b
2gmx te
s
ts run in Jen
k
ins
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraham
M
e
rge branch release-201
9
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraham
R
emove
d
e
f
un
c
t
mdr
u
n options
commit
|
commitdiff
|
tree
2019-02-27
Mark Abr
a
ham
Keep niche CM
a
ke v
a
riables a
s
advan
c
ed
commit
|
commitdiff
|
tree
2019-02-27
Mark
A
b
r
ah
a
m
Remove
m
inor
br
o
ken functionality
i
n gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mark Abraham
A
d
d
n
ew line to
t
rjconv n
o
tice to users
commit
|
commitdiff
|
tree
2019-02-25
M
ark Abraham
M
ove code o
u
t of sim_uti
l
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mark
A
bra
h
am
De-duplicate gmx_tmpnam
a
n
d gm
x
_f
o
pen_temporary
commit
|
commitdiff
|
tree
2019-02-15
Mark
A
braham
Impr
o
ved diagno
s
tics
w
hen PME cannot
r
un on
G
PU
s
commit
|
commitdiff
|
tree
2019-02-14
M
a
rk
Abraham
Fix use of selections
referring to
index groups
commit
|
commitdiff
|
tree
2019-02-14
Mark
A
b
rah
a
m
Revert chan
g
es t
o
implementation of insert-molecul
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
M
ark Abraham
I
m
proved electri
c
-field docs
commit
|
commitdiff
|
tree
2019-02-13
Ma
r
k
Abraham
Make
E
nergyOutput wrapper class
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
R
educe coupling to pad
d
ed
v
ect
o
r
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
aham
Qui
e
t clang w
a
rning
commit
|
commitdiff
|
tree
2019-02-12
Mar
k
Abraha
m
R
emo
v
e
gmx::R
e
g
e
x
commit
|
commitdiff
|
tree
2019-02-08
Mark A
b
raham
Fi
x
Intel compiler warning
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Rem
o
ve
copy_ene
r
g
y
from
e
n
erg
y
-writing st
e
ps
commit
|
commitdiff
|
tree
2019-02-08
Ma
r
k Abraham
R
e
form ener
g
y output tes
t
s
commit
|
commitdiff
|
tree
2019-02-04
Mark A
b
rah
a
m
Remove SIMD support fr
o
m group
s
cheme
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Merg
e
remote branch re
l
ea
s
e-20
1
8 i
n
to re
l
ease-2019
commit
|
commitdiff
|
tree
2019-01-30
Mark Abra
h
a
m
Fix release notes issue links
commit
|
commitdiff
|
tree
2019-01-30
M
ark A
b
raham
Fi
x
relea
s
e notes issue li
n
k
s
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Stop try
i
n
g
to check
n
vcc on Windows
commit
|
commitdiff
|
tree
2019-01-28
Ma
r
k Abra
h
am
Bump CUDA requirem
e
nt to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Ab
r
aham
R
e
quire clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Abraham
F
ix pos
t
-submit build
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Abraham
U
nify regex imp
l
ementation
commit
|
commitdiff
|
tree
2019-01-25
Ma
r
k Abraham
Bump r
e
quired gcc co
m
piler to 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abraha
m
Us
e
native cmak
e
C++11 support
commit
|
commitdiff
|
tree
2019-01-22
Mark Abra
h
a
m
Remove
init
_
md and improve
i
n
it_
e
m
commit
|
commitdiff
|
tree
2019-01-21
Mark Abra
h
am
Clean
up
ini
t
ial
i
ze_lambdas
commit
|
commitdiff
|
tree
2019-01-21
M
ar
k
Abraham
Fix trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-18
M
ark Abraham
D
i
sab
l
ed inter
n
al clFFT wh
e
n
using MSVC with Op
e
n
C
L
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Improve nv
c
c
error reporti
n
g
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Remove ctest sec
t
ion called
s
i
m
ple
commit
|
commitdiff
|
tree
2019-01-16
Mark Abr
a
ham
Migrate
t
est
configuration
off bs_mac
commit
|
commitdiff
|
tree
2019-01-16
Mark A
b
raham
Remove several unnecessary t
h
i
n
gs
commit
|
commitdiff
|
tree
2019-01-15
Ma
r
k Abraham
R
e
verte
d
standard
E
xterna
l
Project for FFTW download
commit
|
commitdiff
|
tree
2019-01-14
M
ark Abraham
Improve po
r
tability of PME
o
n GPU code
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Remo
v
e ct
e
st section called kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Migrate TPI testing to Verlet schem
e
commit
|
commitdiff
|
tree
2019-01-13
Ma
r
k A
b
rah
a
m
Im
p
rove use of gmxpreprocess headers
commit
|
commitdiff
|
tree
2019-01-11
M
ar
k
Abraham
U
s
e
e
num class for grompp
directives
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Fi
x
typ
o
in release notes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraha
m
Add
h
el
p
er functionality for safer enumerations
commit
|
commitdiff
|
tree
2019-01-10
Mark Ab
r
aham
Add mor
e
checks for division
by zero
commit
|
commitdiff
|
tree
2019-01-10
M
a
rk Abr
a
ham
Add more
checks for d
i
vision
b
y zero
commit
|
commitdiff
|
tree
2019-01-09
Mark Abraham
F
ix eioName
s
commit
|
commitdiff
|
tree
2019-01-08
Ma
r
k Ab
r
a
ha
m
Fix
trjconv
-
n
de
c
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Simplify repo
r
tin
g
of GPU sel
e
c
tion
commit
|
commitdiff
|
tree
2019-01-07
Mark A
b
raham
Finish remov
i
ng group
-
scheme all-
v
s-all suppo
r
t
commit
|
commitdiff
|
tree
2019-01-02
Ma
r
k A
b
raha
m
Merge branch
r
elease-20
1
9
commit
|
commitdiff
|
tree
2018-12-22
Mark
A
b
raham
Fix unused param
e
ter warning
commit
|
commitdiff
|
tree
2018-12-10
Mar
k
Abr
a
ham
Ma
k
e only mdrun re
p
o
rt pr
o
ces
s
ID
commit
|
commitdiff
|
tree
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