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Remove tests of make_unique
2019-07-24
M
a
rk Abr
a
ham
Remove tests of make
_
u
n
ique
commit
|
commitdiff
|
tree
2019-07-23
Mar
k
A
braham
U
p
date developer gui
d
e
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
A
d
d gpubuffer
o
ps
t
est matrix
commit
|
commitdiff
|
tree
2019-07-11
M
ark Abraham
F
i
x p
r
e
-
s
ubmi
t
build
matrix and de
s
c
r
iptio
n
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
braham
Fix hwloc a
n
d
sphi
n
x detection
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Tes
t
specific hwloc versions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abr
a
h
am
Improv
e
tests of index block constructi
o
n
commit
|
commitdiff
|
tree
2019-07-05
M
ark Abraha
m
Mode
r
nize FindHwloc
.
cm
a
ke
commit
|
commitdiff
|
tree
2019-07-04
Mark Ab
r
aham
Further c
l
ang-t
i
d
y-7
fix
commit
|
commitdiff
|
tree
2019-07-04
Mar
k
Abra
h
am
Fix c
l
ang-
t
idy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark Abraha
m
Re
o
r
de
r
options
commit
|
commitdiff
|
tree
2019-06-18
Mark
Abraham
Mov
e
c
o
d
e
handling md
r
un -gpu_id to ta
s
kas
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mar
k
Abr
a
h
a
m
Fix pygment
s
dete
c
tion for
s
p
hinx for docs
buil
d
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
raham
U
s
e
R
AII ap
p
roaches for
hardware information detect
i
on
commit
|
commitdiff
|
tree
2019-06-11
Mar
k
Abraham
Cl
e
an up
m
ultis
i
m, co
m
munication, and
R
EM
D
code
commit
|
commitdiff
|
tree
2019-05-24
M
ark Abraham
Reor
d
er code before thr
e
a
d
-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abrah
a
m
Te
a
ch Arra
y
RefWithPadding t
o
m
ake a c
o
n
s
t flavour
commit
|
commitdiff
|
tree
2019-05-22
Mark Abr
a
ham
Rewrite starting
b
e
havior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
In
t
r
o
duce t
r
i-state enums for restarts
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
Abraha
m
Move functionality to
m
drunutility
commit
|
commitdiff
|
tree
2019-05-14
M
a
rk Abraham
Upda
t
e
i
n
f
r
astru
c
ture
n
eede
d
for restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraha
m
Pro
v
i
d
e hook for forks of GROMACS to describe them
s
elves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Provi
d
e better he
l
p for using libc++
commit
|
commitdiff
|
tree
2019-05-06
Mar
k
Ab
r
aham
Improve how m
d
run
-
noap
p
en
d
names output files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abrah
a
m
M
ore te
s
ts for
h
ow mdrun -
c
p
i
restarts hand
l
e files
commit
|
commitdiff
|
tree
2019-05-02
M
a
rk Ab
r
ah
a
m
Enhance path s
e
arch
f
u
nctions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abrah
a
m
Test the out
p
ut o
f
"gmx md
r
un help"
commit
|
commitdiff
|
tree
2019-04-25
Mar
k
Abraham
U
p
date style guide abo
u
t class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify pushing
of interaction types
commit
|
commitdiff
|
tree
2019-04-23
Ma
r
k
A
b
raham
Updat
e
d clang
-
W
everythi
n
g che
c
ks to
clang
-
7
commit
|
commitdiff
|
tree
2019-04-18
Ma
r
k Abraham
Create gmx:
:
compat::
o
ptional
commit
|
commitdiff
|
tree
2019-04-18
Mar
k
Abraham
Move pull wo
r
k stru
c
t out of
inputre
c
commit
|
commitdiff
|
tree
2019-04-18
Ma
r
k Abrah
a
m
Impr
o
ve swapco
o
r
d
s sessi
o
n lifetime management
commit
|
commitdiff
|
tree
2019-04-17
Ma
r
k Abraham
Fix po
s
t-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
Removed
m
drun -gco
m
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Start m
a
king IMD and
swa
p
model IM
D
M
o
d
ule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reuse
rv
e
cs_
d
iffer in
InteractiveMD
m
odule
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k Abraham
Make ImdSes
s
ion int
o
a Pimpl
-
ed class
w
ith factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
h
a
m
Refo
r
m IMD module
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
Initia
l
dea
c
tivation
o
f group sch
e
me
.
commit
|
commitdiff
|
tree
2019-04-01
Mar
k
Abraham
Move
M
DModules ini
t
i
alization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark
Ab
r
aham
M
ove enerdata ownership
t
o m
d
runner
commit
|
commitdiff
|
tree
2019-03-28
Ma
r
k Abraham
M
ove DomdecOptions into its own header
commit
|
commitdiff
|
tree
2019-03-25
Mark Abra
h
am
Support ArrayRef of Enu
m
erationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Convert gmx du
m
p to module
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
C
l
e
an
up mdrun help
d
escript
i
on
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve mimic mo
d
ul
e
commit
|
commitdiff
|
tree
2019-03-19
Mark A
b
raham
Add support
f
or s
e
rializing 3
2
-bit in
t
egers
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
brah
a
m
Fix c
l
ang warning
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Updat
e
Electr
i
cField module
commit
|
commitdiff
|
tree
2019-03-12
Ma
r
k Abraham
Fix
memory
l
e
ak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Eliminate mdl
i
b/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remove
ineffective co
d
e for
w
r
iting
m
ore TER
fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New t
e
s
t
s fo
r
pdb2gmx and
e
ditconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Clean up use of loop indi
c
e
s
commit
|
commitdiff
|
tree
2019-03-06
Mark Ab
r
ah
a
m
Revert "E
l
iminate mdli
b
/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark
Ab
r
a
h
a
m
Elimina
t
e mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
A
b
raham
Minor
modernization in gmx_du
m
p
commit
|
commitdiff
|
tree
2019-03-05
M
a
rk Ab
r
a
h
am
Make pd
b
2gmx tests ru
n
in Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k Abraham
M
e
rge branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
Mark Ab
r
ah
a
m
Remove defunct mdrun op
t
ions
commit
|
commitdiff
|
tree
2019-02-27
Mark A
b
r
a
h
a
m
K
e
ep ni
c
he
C
Make variables as ad
v
a
n
ced
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
Re
m
ov
e
minor b
r
oken functionali
t
y in
g
mx
bar
commit
|
commitdiff
|
tree
2019-02-26
Mark Abraham
A
d
d new li
n
e t
o
trjconv notice to
users
commit
|
commitdiff
|
tree
2019-02-25
M
ark Abrah
a
m
Move cod
e
out of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
M
ark Ab
r
aham
De-duplica
t
e g
m
x_tmpn
a
m
and gmx_fope
n
_
t
em
p
orary
commit
|
commitdiff
|
tree
2019-02-15
Mark
A
braham
Improved
diagnostics w
h
e
n
PME cann
o
t run
o
n GPUs
commit
|
commitdiff
|
tree
2019-02-14
Mark Abr
a
ham
Fix
u
se of selection
s
r
eferring
to index grou
p
s
commit
|
commitdiff
|
tree
2019-02-14
Ma
r
k Abraham
Revert changes to im
p
l
ement
a
tion of insert-molecul
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark
Abraham
Improv
e
d
elect
r
i
c
-field docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Ma
k
e EnergyOutput wrapper cla
s
s
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
R
e
d
u
ce coupling to padde
d
vector
.
h
commit
|
commitdiff
|
tree
2019-02-12
M
ark Ab
r
aham
Quiet clang w
a
r
n
ing
commit
|
commitdiff
|
tree
2019-02-12
M
a
rk Abraham
R
emove
g
mx::Regex
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraha
m
Fix I
n
t
e
l co
m
piler warning
commit
|
commitdiff
|
tree
2019-02-08
Ma
r
k Abraham
Remove copy_ene
r
gy fr
o
m ene
r
gy
-
writi
n
g step
s
commit
|
commitdiff
|
tree
2019-02-08
Mark A
b
r
a
ha
m
Reform
energy output tes
t
s
commit
|
commitdiff
|
tree
2019-02-04
M
ark Abra
h
am
Remove
SIMD supp
o
rt
fro
m
group scheme
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Merge rem
o
te
b
ranch r
e
l
e
ase-20
1
8 int
o
release
-
2
019
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraham
Fix relea
s
e
n
otes i
s
sue links
commit
|
commitdiff
|
tree
2019-01-30
M
ark
A
braham
Fix release notes iss
u
e links
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Stop tryi
n
g to check nvcc on Windows
commit
|
commitdiff
|
tree
2019-01-28
Mark
A
b
r
aham
Bump CUDA requirement to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Require c
l
ang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
ark Abra
h
am
Fi
x
post-submit build
commit
|
commitdiff
|
tree
2019-01-25
Mark
A
b
raha
m
Uni
f
y regex implementation
commit
|
commitdiff
|
tree
2019-01-25
Mark Abrah
a
m
Bu
m
p
required g
c
c compile
r
to
5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abr
a
ham
Use nat
i
v
e c
m
a
ke C++11 su
p
port
commit
|
commitdiff
|
tree
2019-01-22
Ma
r
k Abraham
Re
m
ov
e
init_md and improve
i
n
i
t_em
commit
|
commitdiff
|
tree
2019-01-21
Mark
A
bra
h
a
m
Clean u
p
initializ
e
_la
m
bd
a
s
commit
|
commitdiff
|
tree
2019-01-21
Mark Abrah
a
m
Fi
x
trjc
o
nv -ndec
commit
|
commitdiff
|
tree
2019-01-18
Mar
k
Abra
h
am
Disabl
e
d
i
n
t
ernal c
l
FFT when usin
g
MSV
C
w
i
t
h
O
penCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Imp
r
ove
n
vcc error rep
o
rti
n
g
commit
|
commitdiff
|
tree
2019-01-18
Mark A
b
raham
Remo
v
e
ctest
s
ection called simple
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Migrate test configuration off bs
_
mac
commit
|
commitdiff
|
tree
2019-01-16
M
a
r
k
A
braha
m
R
e
move
several u
n
necessary things
commit
|
commitdiff
|
tree
2019-01-15
Mark Abraham
Rev
e
rted
s
ta
n
dard ExternalProject f
o
r F
F
TW do
w
nlo
a
d
commit
|
commitdiff
|
tree
2019-01-14
Mar
k
Abraham
Improve portability of PM
E
on GPU code
commit
|
commitdiff
|
tree
2019-01-14
Mark
Abraham
R
emov
e
ctest se
c
tion called kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Migrate TPI
t
esting t
o
V
erlet scheme
commit
|
commitdiff
|
tree
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