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Remove tests of make_unique
2019-07-24
Mark Abra
h
am
Remove tes
t
s of make_unique
commit
|
commitdiff
|
tree
2019-07-23
Mark Ab
r
aham
Update d
e
v
eloper guid
e
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraha
m
Add gpu
b
u
f
fe
r
op
s
test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-
s
ubm
i
t bui
l
d matrix
an
d
de
s
cription
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Fix hwl
o
c
and
sphin
x
detecti
o
n
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Test specific hwloc ver
s
io
n
s
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraha
m
Improve tests of index bloc
k
construction
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Modernize FindHwloc
.
c
m
a
k
e
commit
|
commitdiff
|
tree
2019-07-04
Mark Ab
r
aham
Further clan
g
-tidy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark
Abr
a
ham
Fi
x
clang-tidy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark Abraham
Reord
e
r options
commit
|
commitdiff
|
tree
2019-06-18
Mark Ab
r
aham
Move
c
ode handli
n
g
m
drun
-gpu_id t
o
t
a
skassig
n
me
n
t
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark
A
braham
Fi
x
pygments det
e
c
tion
for
s
phinx
f
or docs bui
l
d
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAII approaches for h
a
rdware inform
a
ti
o
n
detection
commit
|
commitdiff
|
tree
2019-06-11
Ma
r
k Abra
h
a
m
Cl
e
an up multisim, commu
n
icati
o
n, and
R
EMD cod
e
commit
|
commitdiff
|
tree
2019-05-24
Mar
k
Abraham
R
e
order cod
e
before
t
h
r
ea
d
-MPI spaw
n
s threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach ArrayRefWithPa
d
d
in
g
to mak
e
a
const flavo
u
r
commit
|
commitdiff
|
tree
2019-05-22
Mark Abra
h
am
Rewrite starti
n
g be
h
avior
commit
|
commitdiff
|
tree
2019-05-22
Mark
Abr
a
ham
Introduce tri-state enu
m
s for rest
a
rts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abr
a
h
am
M
o
ve
f
u
nctio
n
a
lity to mdru
n
u
t
ility
commit
|
commitdiff
|
tree
2019-05-14
Mark A
b
r
a
ham
Update in
f
ra
s
tructure
n
e
eded f
o
r restart
rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Provid
e
hook for
forks
o
f GROMACS to describe themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
Pr
o
vide better help f
o
r
u
s
ing libc++
commit
|
commitdiff
|
tree
2019-05-06
Mark Abrah
a
m
Impr
o
ve how mdrun -noa
p
pend names output file
s
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
M
o
r
e tests f
o
r how
m
drun -cpi
r
estarts han
d
le files
commit
|
commitdiff
|
tree
2019-05-02
Mark Ab
r
a
h
am
Enhanc
e
path search functions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraham
Test
the o
u
tput of "gmx
m
d
r
u
n
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abrah
a
m
Update style
g
u
i
de abou
t
class en
u
ms
commit
|
commitdiff
|
tree
2019-04-23
Mark Abr
a
ham
C
la
r
if
y
pu
s
hing of
interaction
types
commit
|
commitdiff
|
tree
2019-04-23
M
ark Ab
r
a
h
am
Upda
t
e
d
cl
a
ng
-
Weverythin
g
checks to cl
a
ng-7
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk Abraham
Create gmx::compat::optional
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
Move pull work struct ou
t
o
f
in
p
utrec
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abraham
Improve
swapco
o
rd
s
session
l
if
e
t
i
me managem
e
nt
commit
|
commitdiff
|
tree
2019-04-17
Ma
r
k Abr
a
ham
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abra
h
am
Removed mdrun -gco
m
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
b
raha
m
Sta
r
t makin
g
I
M
D and
swap model IMDMo
d
ule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reu
s
e
rvecs_d
i
f
fer in Inte
r
activeMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
M
a
k
e
I
mdSession into a Pi
m
pl-ed class w
i
th factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reform IMD module
commit
|
commitdiff
|
tree
2019-04-03
Mark Ab
r
aham
Ini
t
ia
l
deactivation of group scheme
.
commit
|
commitdiff
|
tree
2019-04-01
M
a
rk Abraham
Move
MDMod
u
le
s
initia
l
i
z
ation earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abrah
a
m
Move e
n
erda
t
a owners
h
ip to mdrunn
e
r
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move
D
omdecOpt
i
ons into its
o
wn
h
eade
r
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Supp
o
rt ArrayRef of
E
nume
r
ationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Con
v
ert gmx d
u
mp to module
commit
|
commitdiff
|
tree
2019-03-20
M
ark Abraha
m
C
lean u
p
mdrun help description
commit
|
commitdiff
|
tree
2019-03-20
Mark A
b
r
aham
I
m
p
r
o
v
e
m
imic module
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abrah
a
m
Add suppo
r
t
for seria
l
izing
3
2-bi
t
integers
commit
|
commitdiff
|
tree
2019-03-19
M
ark Ab
r
a
h
am
Fix clang warning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k A
b
raham
U
pdate Electri
c
Fiel
d
module
commit
|
commitdiff
|
tree
2019-03-12
M
a
rk Abraham
Fix memo
r
y leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Ab
r
a
h
am
E
liminate mdlib/md
r
un
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abraham
Remove i
n
effective code
for
writing more TER fi
e
lds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark
Abr
a
ham
N
ew
t
e
st
s
f
o
r
pdb2
g
mx an
d
e
d
it
c
onf
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
Abraham
C
l
ean up use of loop
i
n
d
i
c
e
s
commit
|
commitdiff
|
tree
2019-03-06
Mark A
b
r
aham
R
e
v
e
rt "Eliminate mdlib/md
r
un
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k
Abraham
E
liminate mdlib/m
d
ru
n
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark Abra
h
am
Minor moderniza
t
ion in
g
mx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abr
a
h
a
m
Make
pdb2gmx tests
run in J
e
n
k
ins
commit
|
commitdiff
|
tree
2019-03-02
Mark
Abraham
Me
r
g
e
branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k Abraham
Re
m
o
ve
d
e
funct
m
drun options
commit
|
commitdiff
|
tree
2019-02-27
M
a
rk Abra
h
am
Ke
e
p
n
i
c
he CMake varia
b
l
e
s
a
s a
d
v
anced
commit
|
commitdiff
|
tree
2019-02-27
M
a
rk Abraham
Remo
v
e minor br
o
ken f
u
nctio
n
ality in g
m
x bar
commit
|
commitdiff
|
tree
2019-02-26
Mark Abraham
Add new li
n
e
to trjc
o
nv n
o
t
i
ce to us
e
rs
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
Move code out of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Abraham
De-duplic
a
te gmx_
t
m
p
nam
and
gmx_fopen_
t
emporary
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraham
Improved di
a
gnos
t
ics whe
n
PME
cannot run on
GPUs
commit
|
commitdiff
|
tree
2019-02-14
M
a
rk Abraham
Fix use of selec
t
ions r
e
ferring t
o
index groups
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Revert chan
g
e
s to implementation of inse
r
t
-
molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abrah
a
m
Improved electric-
f
ie
l
d
docs
commit
|
commitdiff
|
tree
2019-02-13
Ma
r
k Abraham
Make En
e
rgyOutput wrapper class
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Red
u
ce coupling
to paddedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mar
k
Abraham
Quiet cla
n
g warning
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Remove gmx:
:
Reg
e
x
commit
|
commitdiff
|
tree
2019-02-08
Mark
Abr
a
ham
Fix Int
e
l co
m
p
iler war
n
ing
commit
|
commitdiff
|
tree
2019-02-08
Mark A
b
raham
Rem
o
v
e copy_energy from en
e
r
g
y-writing steps
commit
|
commitdiff
|
tree
2019-02-08
Mark Abrah
a
m
Reform ener
g
y output tests
commit
|
commitdiff
|
tree
2019-02-04
Mark A
b
raham
Remove SIMD
s
upport from group sc
h
eme
commit
|
commitdiff
|
tree
2019-01-30
Mark Abr
a
ham
Merge remote branch release-20
1
8 into r
e
l
e
as
e
-2
0
19
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk Abr
a
h
am
F
i
x release notes issue links
commit
|
commitdiff
|
tree
2019-01-30
Ma
r
k Abraham
F
ix release
n
otes issue links
commit
|
commitdiff
|
tree
2019-01-28
Mark
A
br
a
ha
m
Stop trying to check
nvcc on Wi
n
dows
commit
|
commitdiff
|
tree
2019-01-28
M
a
rk A
b
raham
Bump
C
UDA requiremen
t
t
o
9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
aham
R
e
quire clang 3
.
6
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k Abrah
a
m
Fix post-submit buil
d
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk Abra
h
am
Unify regex implemen
t
a
t
ion
commit
|
commitdiff
|
tree
2019-01-25
M
ark Abraham
Bump re
q
u
ired gcc compiler to 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
A
braham
Use nati
v
e cmake C+
+
1
1
support
commit
|
commitdiff
|
tree
2019-01-22
Mark Abr
a
ham
R
e
m
ove init_md
a
nd
i
mprove init
_
em
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Clean up ini
t
ialize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Mark
Abraham
Fix trjconv -nde
c
commit
|
commitdiff
|
tree
2019-01-18
M
ar
k
Abr
a
ham
Disab
l
ed inte
r
nal clFFT w
h
en
u
si
n
g MSVC with OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraha
m
Improve nvcc error r
e
p
orting
commit
|
commitdiff
|
tree
2019-01-18
M
ar
k
Abraham
Remove ctest secti
o
n called sim
p
le
commit
|
commitdiff
|
tree
2019-01-16
Mark A
b
raha
m
Migrate test configurati
o
n off
b
s
_m
a
c
commit
|
commitdiff
|
tree
2019-01-16
Mark Abr
a
ham
Remo
v
e several unnecess
a
ry things
commit
|
commitdiff
|
tree
2019-01-15
Ma
r
k Abraham
Reverted st
a
ndard ExternalProject for
FFTW
d
ownload
commit
|
commitdiff
|
tree
2019-01-14
Ma
r
k Abraha
m
Im
p
rove portability
of PME on
G
PU code
commit
|
commitdiff
|
tree
2019-01-14
Mar
k
Abraham
Re
m
ov
e
cte
s
t section called kern
e
l
commit
|
commitdiff
|
tree
2019-01-14
Mark
A
braham
Migrate TPI testin
g
t
o Verl
e
t s
c
heme
commit
|
commitdiff
|
tree
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