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Use RAII approaches for hardware information detection
2019-06-11
Mark Abrah
a
m
U
se RAI
I
approaches for
hardware in
f
orm
a
tion
detection
commit
|
commitdiff
|
tree
2019-06-11
Mark Abr
a
h
a
m
C
lean up mult
i
s
i
m
, communication, and REMD
c
ode
commit
|
commitdiff
|
tree
2019-05-24
Mark Ab
r
aham
R
e
order code be
f
ore
t
hread-MPI spawns threa
d
s
commit
|
commitdiff
|
tree
2019-05-23
M
ark Abra
h
am
Teach
ArrayRefWithPadding to make a
c
onst fla
v
our
commit
|
commitdiff
|
tree
2019-05-22
M
ark Abra
h
am
R
ewr
i
te star
t
ing behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark
A
bra
h
am
I
n
troduce tri-state enum
s
for r
e
starts
commit
|
commitdiff
|
tree
2019-05-22
Mark
A
b
ra
h
am
Move functi
o
nality to
m
drunu
t
ili
t
y
commit
|
commitdiff
|
tree
2019-05-14
Ma
r
k A
b
raham
Upd
a
te infrastr
u
cture ne
e
d
e
d for restart rewri
t
e
commit
|
commitdiff
|
tree
2019-05-08
Ma
r
k Abraham
Provi
d
e
h
o
o
k
fo
r
f
o
rks
o
f
GROMACS
t
o
de
s
cribe th
e
ms
e
lv
e
s
commit
|
commitdiff
|
tree
2019-05-07
Mark
Abraham
Pro
v
ide b
e
tter help
f
or usin
g
libc++
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraha
m
Impr
o
ve how mdrun
-
noappen
d
nam
e
s output files
commit
|
commitdiff
|
tree
2019-05-03
Ma
r
k Abraham
More
t
ests
f
o
r how mdrun -cpi
r
es
t
a
r
ts h
a
ndl
e
f
iles
commit
|
commitdiff
|
tree
2019-05-02
Mark Abra
h
am
Enhance path
s
earch functions
commit
|
commitdiff
|
tree
2019-04-30
M
ark Abraham
Test th
e
outpu
t
of "
g
mx mdrun help"
commit
|
commitdiff
|
tree
2019-04-25
Mark
A
braham
U
p
date styl
e
guide ab
o
u
t
c
la
s
s
e
nums
commit
|
commitdiff
|
tree
2019-04-23
Mark
A
brah
a
m
Clarify pushin
g
o
f
i
nt
e
raction types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Updated
c
lan
g
-
W
everything
c
hec
k
s to
c
l
an
g
-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Ab
r
aha
m
Cre
a
t
e
gmx::compat::opti
o
nal
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Move pul
l
wo
r
k st
r
uct
o
ut of in
p
utrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
I
m
p
ro
v
e swapcoords sessi
o
n lifetime
manageme
n
t
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
M
a
r
k Abraham
Removed m
d
run -gc
o
m
commit
|
commitdiff
|
tree
2019-04-10
Mark Abrah
a
m
Start
m
aking IM
D
and swap m
o
de
l
IMDModu
l
e
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k Abraham
Reuse rvecs_differ in Int
e
ractiveMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
braham
M
a
ke
I
mdSe
s
si
o
n into a Pimpl-ed class
w
ith
fact
o
ry
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
M
ark
A
b
ra
h
am
Reform
I
MD m
o
d
u
le
commit
|
commitdiff
|
tree
2019-04-03
M
a
r
k
Abraham
Initial
d
eactivation of
g
roup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mar
k
Abraham
Move
MDMod
u
les
in
i
tializat
i
on earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abr
a
h
a
m
M
o
ve enerda
t
a ownershi
p
t
o
m
d
r
u
nner
commit
|
commitdiff
|
tree
2019-03-28
M
ark Abraham
Mo
v
e DomdecOptions int
o
i
ts
o
wn header
commit
|
commitdiff
|
tree
2019-03-25
M
a
rk Ab
r
aham
Support A
r
rayR
e
f
o
f EnumerationA
r
r
a
y
commit
|
commitdiff
|
tree
2019-03-25
M
ark Abr
a
ham
Convert
g
mx
dump t
o
module
commit
|
commitdiff
|
tree
2019-03-20
Mark Abr
a
ha
m
Cle
a
n
up mdrun hel
p
descri
p
tion
commit
|
commitdiff
|
tree
2019-03-20
Mar
k
A
braham
Impr
o
ve
m
imic module
commit
|
commitdiff
|
tree
2019-03-19
Mark Ab
r
aham
Ad
d
s
u
p
port for serializ
i
n
g
32-bit integers
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fi
x
cla
n
g
w
a
r
ning
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abrah
a
m
Upda
t
e El
e
ct
r
icFi
e
l
d module
commit
|
commitdiff
|
tree
2019-03-12
Mark Abra
h
a
m
F
ix memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abrah
a
m
Elim
i
nate mdlib/mdru
n
.
h
commit
|
commitdiff
|
tree
2019-03-07
M
ark
Abraham
Remove ineffec
t
ive code for wri
t
ing mor
e
TER f
i
elds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
M
ar
k
Abraham
New tests f
o
r pdb2gmx
a
n
d
editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abrah
a
m
Clean up use of loop indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abra
h
am
Revert "Eliminat
e
m
dlib/mdr
u
n
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
A
braham
E
liminate mdlib
/
mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Minor moderni
z
ation in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
M
ark Abraham
Make pdb2gmx tests
run
i
n
J
enkins
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraham
Merge branch release-20
1
9
commit
|
commitdiff
|
tree
2019-03-02
Mark Abra
h
a
m
Remov
e
d
efu
n
c
t md
r
u
n
op
t
ions
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Ke
e
p
niche CMake variables as advanced
commit
|
commitdiff
|
tree
2019-02-27
Mark Abra
h
a
m
Remove
minor broken functionality in gmx bar
commit
|
commitdiff
|
tree
2019-02-26
M
a
r
k
A
braham
Add
new
line to
t
r
j
conv notice to user
s
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Abraham
Mov
e
code o
u
t of sim_
u
t
i
l
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mark
Abr
a
ham
De-duplicat
e
gmx
_
tmpnam and
gmx_fope
n
_temporar
y
commit
|
commitdiff
|
tree
2019-02-15
Mark
A
braham
Improved
d
i
agnostics when P
M
E
can
n
ot run on
G
PUs
commit
|
commitdiff
|
tree
2019-02-14
Mark
Abra
h
a
m
Fix use o
f
selections referring to inde
x
gro
u
ps
commit
|
commitdiff
|
tree
2019-02-14
Mar
k
Abra
h
am
Re
v
ert changes to implementation of ins
e
rt-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abra
h
a
m
Improved
e
lectric-field docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
M
ake
EnergyOutput wrapper class
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
aham
R
educe cou
p
ling to paddedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
ah
a
m
Qu
i
et clang wa
r
n
i
n
g
commit
|
commitdiff
|
tree
2019-02-12
Mark
A
bra
h
am
Remove gmx::Re
g
e
x
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Fix Intel com
p
iler wa
r
ni
n
g
commit
|
commitdiff
|
tree
2019-02-08
Mark
Abra
h
am
Remove copy_energy from energy-w
r
itin
g
steps
commit
|
commitdiff
|
tree
2019-02-08
Mark Abra
h
am
Reform energy out
p
ut tes
t
s
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
R
emov
e
SIMD su
p
port fr
o
m
group scheme
commit
|
commitdiff
|
tree
2019-01-30
Mark Abr
a
ham
Me
r
ge remo
t
e branch release-
2
01
8
int
o
release-2019
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix release
notes issue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix release not
e
s issue links
commit
|
commitdiff
|
tree
2019-01-28
M
ark Abra
h
am
S
t
op tr
y
ing to check nvcc on Windows
commit
|
commitdiff
|
tree
2019-01-28
Mark Abrah
a
m
Bump CUD
A
r
equirement to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark
Ab
r
aham
R
e
q
uire clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abraham
F
ix post-subm
i
t build
commit
|
commitdiff
|
tree
2019-01-25
M
ark Abraham
U
nify r
e
gex implementation
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Abrah
a
m
Bump requ
i
red gc
c
comp
i
le
r
t
o
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Use native cmake
C
++11 support
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
Remove init_md and impro
v
e in
i
t_em
commit
|
commitdiff
|
tree
2019-01-21
M
a
rk Abraham
C
l
ean up ini
t
ialize
_
lambdas
commit
|
commitdiff
|
tree
2019-01-21
Mar
k
A
braham
Fix trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-18
M
a
rk Abra
h
a
m
Disabled
inte
r
nal
c
lFFT whe
n
using MSV
C
wit
h
OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark
Abraham
Improve nvcc er
r
or reporti
n
g
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraha
m
R
emove ct
e
st section called s
i
m
p
le
commit
|
commitdiff
|
tree
2019-01-16
M
ark Abra
h
am
Migrate
t
est co
n
fig
u
r
a
t
ion off bs_ma
c
commit
|
commitdiff
|
tree
2019-01-16
Mark
A
b
r
a
h
a
m
R
e
m
o
v
e se
v
eral
unnec
e
ss
a
ry
things
commit
|
commitdiff
|
tree
2019-01-15
Mark
A
b
raham
Rev
e
rted standard
Extern
a
lProject
for FFTW download
commit
|
commitdiff
|
tree
2019-01-14
M
a
rk Abrah
a
m
I
m
prove porta
b
il
i
ty
o
f PME
on GPU code
commit
|
commitdiff
|
tree
2019-01-14
Ma
r
k
Abraha
m
Remove ctest sec
t
ion called
k
e
r
nel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
M
igrate TPI testing
to Verle
t
sc
h
eme
commit
|
commitdiff
|
tree
2019-01-13
Mark Abraha
m
Improve use of
g
mxp
r
eprocess
h
eaders
commit
|
commitdiff
|
tree
2019-01-11
Mark
Ab
r
aham
Use en
u
m clas
s
for gro
m
pp direct
i
v
e
s
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Fix ty
p
o
i
n release
n
otes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abrah
a
m
Add h
e
lper fu
n
c
t
ionality for safer
e
n
u
mera
t
ions
commit
|
commitdiff
|
tree
2019-01-10
Mark Ab
r
aham
Add more che
c
k
s
f
or division by
ze
r
o
commit
|
commitdiff
|
tree
2019-01-10
Mark
A
bra
h
am
Add m
o
re checks for di
v
ision by ze
r
o
commit
|
commitdiff
|
tree
2019-01-09
Mark Abraham
Fi
x
eioNames
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Fix trjconv -
n
dec
commit
|
commitdiff
|
tree
2019-01-08
Ma
r
k Abraham
Simplify
reporting o
f
G
P
U selection
commit
|
commitdiff
|
tree
2019-01-07
Mark
Abraham
Fi
n
ish removing group-schem
e
all-
v
s-all support
commit
|
commitdiff
|
tree
2019-01-02
Mark Abraham
Merge branc
h
release-2019
commit
|
commitdiff
|
tree
2018-12-22
Mar
k
Abraha
m
Fix
u
nuse
d
p
aramete
r
w
arning
commit
|
commitdiff
|
tree
2018-12-10
M
ark Abr
a
ham
Ma
k
e only md
r
un report proce
s
s ID
commit
|
commitdiff
|
tree
next